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Sample records for chemical modification screen

  1. Chemical Protein Modification through Cysteine.

    Science.gov (United States)

    Gunnoo, Smita B; Madder, Annemieke

    2016-04-01

    The modification of proteins with non-protein entities is important for a wealth of applications, and methods for chemically modifying proteins attract considerable attention. Generally, modification is desired at a single site to maintain homogeneity and to minimise loss of function. Though protein modification can be achieved by targeting some natural amino acid side chains, this often leads to ill-defined and randomly modified proteins. Amongst the natural amino acids, cysteine combines advantageous properties contributing to its suitability for site-selective modification, including a unique nucleophilicity, and a low natural abundance--both allowing chemo- and regioselectivity. Native cysteine residues can be targeted, or Cys can be introduced at a desired site in a protein by means of reliable genetic engineering techniques. This review on chemical protein modification through cysteine should appeal to those interested in modifying proteins for a range of applications.

  2. Chemical Modification of Food Proteins

    Institute of Scientific and Technical Information of China (English)

    Allaoua Achouri; Wang Zhang; Xu Shiying

    1999-01-01

    Acylation has been shown to be an effective tool for improving surface functional properties of plant proteins.Soy bean protein has been extensively modified through chemical and enzymatic treatments. Their effectiveness lies in their high nutritional value and low cost, which promote their use as ingredients for the formulation of food products.This paper reports a complete review of chemical modification of various proteins from plant and animal sources. The nutritive and toxicological aspects through in vitro and in vivo tests are also described.

  3. Chemical Modifications of Starch: Microwave Effect

    OpenAIRE

    Kamila Lewicka; Przemysław Siemion; Piotr Kurcok

    2015-01-01

    This paper presents basic methods of starch chemical modification, the effect of microwave radiation on the modification process, and the physicochemical properties of starch. It has been shown that the modifications contribute to improvement of the material performance and likewise to significant improvement of its mechanical properties. As a result, more and more extensive use of starch is possible in various industries. In addition, methods of oxidized starch and starch esters preparation ...

  4. Chemical Modifications of Starch: Microwave Effect

    Directory of Open Access Journals (Sweden)

    Kamila Lewicka

    2015-01-01

    Full Text Available This paper presents basic methods of starch chemical modification, the effect of microwave radiation on the modification process, and the physicochemical properties of starch. It has been shown that the modifications contribute to improvement of the material performance and likewise to significant improvement of its mechanical properties. As a result, more and more extensive use of starch is possible in various industries. In addition, methods of oxidized starch and starch esters preparation are discussed. Properties of microwave radiation and its impact on starch (with particular regard to modifications described in literature are characterized.

  5. Chemical compatibility screening test results

    Energy Technology Data Exchange (ETDEWEB)

    Nigrey, P.J.; Dickens, T.G.

    1997-12-01

    A program for evaluating packaging components that may be used in transporting mixed-waste forms has been developed and the first phase has been completed. This effort involved the screening of ten plastic materials in four simulant mixed-waste types. These plastics were butadiene-acrylonitrile copolymer rubber, cross-linked polyethylene (XLPE), epichlorohydrin rubber, ethylene-propylene rubber (EPDM), fluorocarbon (Viton or Kel-F), polytetrafluoroethylene, high-density polyethylene (HDPE), isobutylene-isoprene copolymer rubber (butyl), polypropylene, and styrene-butadiene rubber (SBR). The selected simulant mixed wastes were (1) an aqueous alkaline mixture of sodium nitrate and sodium nitrite; (2) a chlorinated hydrocarbon mixture; (3) a simulant liquid scintillation fluid; and (4) a mixture of ketones. The testing protocol involved exposing the respective materials to 286,000 rads of gamma radiation followed by 14-day exposures to the waste types at 60{degrees}C. The seal materials were tested using vapor transport rate (VTR) measurements while the liner materials were tested using specific gravity as a metric. For these tests, a screening criterion of 0.9 g/hr/m{sup 2} for VTR and a specific gravity change of 10% was used. Based on this work, it was concluded that while all seal materials passed exposure to the aqueous simulant mixed waste, EPDM and SBR had the lowest VTRs. In the chlorinated hydrocarbon simulant mixed waste, only Viton passed the screening tests. In both the simulant scintillation fluid mixed waste and the ketone mixture simulant mixed waste, none of the seal materials met the screening criteria. For specific gravity testing of liner materials, the data showed that while all materials with the exception of polypropylene passed the screening criteria, Kel-F, HDPE, and XLPE offered the greatest resistance to the combination of radiation and chemicals.

  6. Compositional, physical and chemical modification of polylactide

    Directory of Open Access Journals (Sweden)

    M. Żenkiewicz

    2010-11-01

    Full Text Available Purpose: The purpose of this article was to review some of the modification methods applied to improve mechanical, barrier and/or surface properties of polylactide (PLA.Design/methodology/approach: The presented modification methods were classified into three groups due to the dominant role of compositional, physical or chemical factor effecting the most PLA properties.Findings: It was found that incorporation of small amounts of montmorillonite up to 5% leads to formation of a nanocomposite with enhanced tensile strength and improved barrier properties. Corona treatment of pure PLA and PLA contained MMT nanofiller causes a significant decrease in the water contact angle and does not essentially affect the diiodomethane contact angle. This treatment leads to an increase in surface free energy that is much more significant for pure PLA than for PLA containing MMT nanofiller. It was also found that with increasing number up to 1000 of laser pulses of energies 5 mJ/cm2 an increase in surface free energy was observed, while the next laser pulses caused decrease of this energy. The determination and comparison of the influence of 3 wt.% of trimethylopropane trimethacylate (TMPTA and 3 wt.% of trially isocyanurate (TAIC crosslinking agents on the thermomechanical properties of electron beam irradiated PLA was reported.Research limitations/implications: A number of various modification methods are widely reported in literature. In this article a review of only such modification methods is presented, which are in line with the newest trends in polymer industry and science.Practical implications: There are a number of PLA properties, which need to be improved to satisfy specific application conditions. For that reasons researches are leading to find suitable modification methods to improve selected properties of PLA.Originality/value: This article presents some of modification methods, which are in line with the newest trends in polymer industry and

  7. Gold Nanowires and Their Chemical Modifications

    Science.gov (United States)

    Häkkinen, Hannu; Barnett, Robert N.; Landman, Uzi

    2000-03-01

    Atomic structure, electronic structure, and ballistic transport in thin gold nanowires at their final stages before break-up, recently imaged by high-resolution electron microscopy,(H. Ohnishi et al., Nature 395), 780 (1998) are investigated with density functional simulations.(H. Häkkinen et al., J. Phys. Chem. B 103), 8814 (1999) We discuss stretching mechanisms leading to elongated chain-like structures showing dimerization akin to a Peierls transition and retaining conductance close to unity for stretching lengths that exceed considerably a typical interatomic bond length. We also demonstrate a chemical modification of the wire via adsorption of a methyl thiol molecule and discuss its effects on the structure and conductance.

  8. Chemical and structural effects of base modifications in messenger RNA

    Science.gov (United States)

    Harcourt, Emily M.; Kietrys, Anna M.; Kool, Eric T.

    2017-01-01

    A growing number of nucleobase modifications in messenger RNA have been revealed through advances in detection and RNA sequencing. Although some of the biochemical pathways that involve modified bases have been identified, research into the world of RNA modification -- the epitranscriptome -- is still in an early phase. A variety of chemical tools are being used to characterize base modifications, and the structural effects of known base modifications on RNA pairing, thermodynamics and folding are being determined in relation to their putative biological roles.

  9. 75 FR 70248 - Endocrine Disruptor Screening Program; Second List of Chemicals for Tier 1 Screening

    Science.gov (United States)

    2010-11-17

    .... List of Subjects Environmental protection, Chemicals, Drinking water, Endocrine disruptors, Pesticides... AGENCY Endocrine Disruptor Screening Program; Second List of Chemicals for Tier 1 Screening AGENCY... chemicals and substances for which EPA intends to issue test orders under the Endocrine Disruptor...

  10. Chemical Modification Methods of Nanoparticles of Silicon Carbide Surface

    Directory of Open Access Journals (Sweden)

    Anton S. Yegorov

    2015-09-01

    Full Text Available silicon carbide exhibits exceptional properties: high durability, high thermal conductivity, good heat resistance, low thermal expansion factor and chemical inactivity. Reinforcement with silicon carbide nanoparticles increases polymer’s tensile strength and thermal stability.Chemical methods of modification of the silicon carbide surface by means of variety of reagents from ordinary molecules to macromolecular polymers are reviewed in the review.The structure of silicon carbide surface layer and the nature of modificator bonding with the surface of SiC particles are reviewed. General examples of surface modification methodologies and composite materials with the addition of modified SiC are given.

  11. Modification of carbon screen-printed electrodes by adsorption of chemically synthesized Bi nanoparticles for the voltammetric stripping detection of Zn(II), Cd(II) and Pb(II).

    Science.gov (United States)

    Rico, Ma Angeles Granado; Olivares-Marín, Mara; Gil, Eduardo Pinilla

    2009-12-15

    A simple procedure for the chemical synthesis of bismuth nanoparticles and subsequent adsorption on commercial screen-printed carbon electrodes offer reliable quantitation of trace zinc, cadmium and lead by anodic stripping square-wave voltammetry in nondeareated water samples. The influence of two hydrodynamic configurations (convective cell and flow cell) and the effect of various experimental variables upon the stripping signals at the bismuth-coated sensor are explored. The square-wave peak current signal is linear over the low ng mL(-1) range (120 s deposition), with detections limits ranging from 0.9 to 4.9 ng mL(-1) and good precision. Applicability to waste water certified reference material and drinking water samples is demonstrated. The attractive behaviour of the new disposable Bi nanoparticles modified carbon strip electrodes, coupled with the negligible toxicity of bismuth, hold great promise for decentralized heavy metal testing in environmental and industrial effluents waters.

  12. A review of different behavior modification strategies designed to reduce sedentary screen behaviors in children.

    Science.gov (United States)

    Steeves, Jeremy A; Thompson, Dixie L; Bassett, David R; Fitzhugh, Eugene C; Raynor, Hollie A

    2012-01-01

    Previous research suggests that reducing sedentary screen behaviors may be a strategy for preventing and treating obesity in children. This systematic review describes strategies used in interventions designed to either solely target sedentary screen behaviors or multiple health behaviors, including sedentary screen behaviors. Eighteen studies were included in this paper; eight targeting sedentary screen behaviors only, and ten targeting multiple health behaviors. All studies used behavior modification strategies for reducing sedentary screen behaviors in children (aged 1-12 years). Nine studies only used behavior modification strategies, and nine studies supplemented behavior modification strategies with an electronic device to enhance sedentary screen behaviors reductions. Many interventions (50%) significantly reduced sedentary screen behaviors; however the magnitude of the significant reductions varied greatly (-0.44 to -3.1 h/day) and may have been influenced by the primary focus of the intervention, number of behavior modification strategies used, and other tools used to limit sedentary screen behaviors.

  13. 75 FR 77869 - Endocrine Disruptor Screening Program; Second List of Chemicals for Tier 1 Screening; Extension...

    Science.gov (United States)

    2010-12-14

    ... water, Endocrine disruptors, Pesticides and pests. Dated: December 8, 2010. Stephen A. Owens, Assistant... AGENCY Endocrine Disruptor Screening Program; Second List of Chemicals for Tier 1 Screening; Extension of... Endocrine Disruptor Screening Program's (EDSP) second list of chemicals for Tier 1 screening. This...

  14. Chemical modification of soybean oil for lubricant

    Energy Technology Data Exchange (ETDEWEB)

    Duan Shijie; Mao Zongqiang [Tsinghua Univ., INET, BJ (China)

    2008-07-01

    This paper presents a series of structural modifications of soybean oils for lubricant. The reaction was monitored and products were confirmed by NMR and FTIR. The structural modification is carried out in four stages, (1) synthesis of soybean oil isooctyl ester from soybean oil; (2) synthesis of epoxy-soybean oil isooctyl ester from soybean oil isooctyl ester; (3) synthesis of hydroxylated products from epoxy soybean oil isooctyl ester with fatty acid; (4) esterification of the hydroxylated product with anhydride. Rheological behaviour of the products was measured. Pour points of the products (3) were observed as low as -24 C (lauric acid) and -15 C (isooctanoic acid) respectively. When the hydroxyl groups in the products were esterified with and acid anhydride, the pour points were became higher, which were -21 C (lauric acid) and -6 C (isooctanoic acid) without pour point depressant, and -27 C (lauric acid) and -24 C (isooctanoic acid) with 1% of pour point depressant respectively. The products have suitable viscosity and viscosity index, and the viscosity indices are all above 100. (orig.)

  15. Chemical modification of antifungal polyene macrolide antibiotics

    Science.gov (United States)

    Solovieva, S. E.; Olsufyeva, E. N.; Preobrazhenskaya, M. N.

    2011-02-01

    The review summarizes advances in the methods for the synthesis of polyene antibiotics (amphotericin B, partricin A, etc.) and investigations of the structure-activity relationship made in the last 15 years. State-of-the-art approaches based on the combination of the chemical synthesis and genetic engineering are considered. Emphasis is given to the design of semisynthetic antifungal agents against chemotherapy-resistant pathogens having the highest therapeutic indices. Recent results of research on the mechanisms of action of polyenes are outlined.

  16. Chemical modification of antifungal polyene macrolide antibiotics

    Energy Technology Data Exchange (ETDEWEB)

    Solovieva, S E; Olsufyeva, E N; Preobrazhenskaya, M N [G.F.Gause Institute of New Antibiotics, Russian Academy of Medical Sciences (Russian Federation)

    2011-02-28

    The review summarizes advances in the methods for the synthesis of polyene antibiotics (amphotericin B, partricin A, etc.) and investigations of the structure-activity relationship made in the last 15 years. State-of-the-art approaches based on the combination of the chemical synthesis and genetic engineering are considered. Emphasis is given to the design of semisynthetic antifungal agents against chemotherapy-resistant pathogens having the highest therapeutic indices. Recent results of research on the mechanisms of action of polyenes are outlined.

  17. Chemical modifications of liquid natural rubber

    Science.gov (United States)

    Azhar, Nur Hanis Adila; Rasid, Hamizah Md; Yusoff, Siti Fairus M.

    2016-11-01

    Liquid natural rubber (LNR) was synthesized via photosentisized degradation of natural rubber (NR). LNR was modified into epoxidized liquid natural rubber (LENR) and hydroxylated liquid natural rubber (LNR-OH) using Na2WO4/CH3COOH/H2O2 catalytic system. Chemical structures of LNR and modified LNRs were characterized using Attenuated Total Reflectance Fourier Transform Infrared (ATR-FTIR) and 1H Nuclear Magnetic Resonance (NMR) spectroscopies. Integration of 1H NMR was used to calculate the epoxy content (%) of LENR. 1H NMR detected the formation of LNR-OH after prolonged heating and increased of catalyst in oxidation reaction.

  18. Chemical Modification Methods of Nanoparticles of Silicon Carbide Surface

    OpenAIRE

    Anton S. Yegorov; Vitaly S. Ivanov; Alexey V. Antipov; Alyona I. Wozniak; Kseniia V. Tcarkova.

    2015-01-01

    silicon carbide exhibits exceptional properties: high durability, high thermal conductivity, good heat resistance, low thermal expansion factor and chemical inactivity. Reinforcement with silicon carbide nanoparticles increases polymer’s tensile strength and thermal stability.Chemical methods of modification of the silicon carbide surface by means of variety of reagents from ordinary molecules to macromolecular polymers are reviewed in the review.The structure of silicon carbide surface layer...

  19. Chemical modification/grafting of mesoporous alumina with polydimethylsiloxane (PDMS)

    NARCIS (Netherlands)

    Pinheiro de Melo, A.F.; Nijmeijer, A.; Sripathi, V.G.P.; Winnubst, A.J.A.

    2015-01-01

    A method for polydimethylsiloxane grafting of alumina powders is described which involves chemical modification of the surface of mesoporous (5 nm) γ-alumina flakes with a linker (3-aminopropyltriethoxysilane: APTES), either by a solution phase (SPD) or a vapour phase (VPD) reaction, followed by PDM

  20. Mining Chemical Activity Status from High-Throughput Screening Assays

    KAUST Repository

    Soufan, Othman

    2015-12-14

    High-throughput screening (HTS) experiments provide a valuable resource that reports biological activity of numerous chemical compounds relative to their molecular targets. Building computational models that accurately predict such activity status (active vs. inactive) in specific assays is a challenging task given the large volume of data and frequently small proportion of active compounds relative to the inactive ones. We developed a method, DRAMOTE, to predict activity status of chemical compounds in HTP activity assays. For a class of HTP assays, our method achieves considerably better results than the current state-of-the-art-solutions. We achieved this by modification of a minority oversampling technique. To demonstrate that DRAMOTE is performing better than the other methods, we performed a comprehensive comparison analysis with several other methods and evaluated them on data from 11 PubChem assays through 1,350 experiments that involved approximately 500,000 interactions between chemicals and their target proteins. As an example of potential use, we applied DRAMOTE to develop robust models for predicting FDA approved drugs that have high probability to interact with the thyroid stimulating hormone receptor (TSHR) in humans. Our findings are further partially and indirectly supported by 3D docking results and literature information. The results based on approximately 500,000 interactions suggest that DRAMOTE has performed the best and that it can be used for developing robust virtual screening models. The datasets and implementation of all solutions are available as a MATLAB toolbox online at www.cbrc.kaust.edu.sa/dramote and can be found on Figshare.

  1. Mining Chemical Activity Status from High-Throughput Screening Assays.

    Science.gov (United States)

    Soufan, Othman; Ba-alawi, Wail; Afeef, Moataz; Essack, Magbubah; Rodionov, Valentin; Kalnis, Panos; Bajic, Vladimir B

    2015-01-01

    High-throughput screening (HTS) experiments provide a valuable resource that reports biological activity of numerous chemical compounds relative to their molecular targets. Building computational models that accurately predict such activity status (active vs. inactive) in specific assays is a challenging task given the large volume of data and frequently small proportion of active compounds relative to the inactive ones. We developed a method, DRAMOTE, to predict activity status of chemical compounds in HTP activity assays. For a class of HTP assays, our method achieves considerably better results than the current state-of-the-art-solutions. We achieved this by modification of a minority oversampling technique. To demonstrate that DRAMOTE is performing better than the other methods, we performed a comprehensive comparison analysis with several other methods and evaluated them on data from 11 PubChem assays through 1,350 experiments that involved approximately 500,000 interactions between chemicals and their target proteins. As an example of potential use, we applied DRAMOTE to develop robust models for predicting FDA approved drugs that have high probability to interact with the thyroid stimulating hormone receptor (TSHR) in humans. Our findings are further partially and indirectly supported by 3D docking results and literature information. The results based on approximately 500,000 interactions suggest that DRAMOTE has performed the best and that it can be used for developing robust virtual screening models. The datasets and implementation of all solutions are available as a MATLAB toolbox online at www.cbrc.kaust.edu.sa/dramote and can be found on Figshare.

  2. Chemical posttranslational modification of phage-displayed peptides.

    Science.gov (United States)

    Ng, Simon; Tjhung, Katrina F; Paschal, Beth M; Noren, Christopher J; Derda, Ratmir

    2015-01-01

    Phage-displayed peptide library has fueled the discovery of novel ligands for diverse targets. A new type of phage libraries that displays not only linear and disulfide-constrained cyclic peptides but moieties that cannot be encoded genetically or incorporated easily by bacterial genetic machinery has emerged recently. Chemical posttranslational modification of phage library is one of the simplest approaches to encode nonnatural moieties. It confers the library with new functionality and makes it possible to select and evolve molecules with properties not found in the peptides, for instance, glycopeptides recognized by carbohydrate-binding protein and peptides with photoswitching capability. To this end, we describe the newly emerging techniques to chemically modify the phage library and quantify the efficiency of the reaction with a biotin-capture assay. Finally, we provide the methods to construct N-terminal Ser peptide library that allows site-selective modification of phage.

  3. Surface chemical modification of fullerene by mechanochemical treatment

    Science.gov (United States)

    Todorović Marković, B.; Jokanović, V.; Jovanović, S.; Kleut, D.; Dramićanin, M.; Marković, Z.

    2009-06-01

    In this study different encapsulating agents have been used for chemical modification of fullerenes. Fullerenes have reacted with tetrahydrofuran, sodium dodecyl sulfate, sodium dodecylbenzene sulfonate and ethylene vinyl acetate-ethylene vinyl versatate at room temperature under mechanical milling. The obtained powder has been dispersed in water by ultrasonication. The fullerene based colloids have been characterized by UV-vis, FTIR, Raman spectroscopy and atomic force microscopy. FTIR and Raman analysis have shown the presence of C 60 after surface functionalization.

  4. A Review of Different Behavior Modification Strategies Designed to Reduce Sedentary Screen Behaviors in Children

    Directory of Open Access Journals (Sweden)

    Jeremy A. Steeves

    2012-01-01

    Full Text Available Previous research suggests that reducing sedentary screen behaviors may be a strategy for preventing and treating obesity in children. This systematic review describes strategies used in interventions designed to either solely target sedentary screen behaviors or multiple health behaviors, including sedentary screen behaviors. Eighteen studies were included in this paper; eight targeting sedentary screen behaviors only, and ten targeting multiple health behaviors. All studies used behavior modification strategies for reducing sedentary screen behaviors in children (aged 1–12 years. Nine studies only used behavior modification strategies, and nine studies supplemented behavior modification strategies with an electronic device to enhance sedentary screen behaviors reductions. Many interventions (50% significantly reduced sedentary screen behaviors; however the magnitude of the significant reductions varied greatly (−0.44 to −3.1 h/day and may have been influenced by the primary focus of the intervention, number of behavior modification strategies used, and other tools used to limit sedentary screen behaviors.

  5. Surface chemical modification for exceptional wear life of MEMS materials

    Directory of Open Access Journals (Sweden)

    R. Arvind Singh

    2011-12-01

    Full Text Available Micro-Electro-Mechanical-Systems (MEMS are built at micro/nano-scales. At these scales, the interfacial forces are extremely strong. These forces adversely affect the smooth operation and cause wear resulting in the drastic reduction in wear life (useful operating lifetime of actuator-based devices. In this paper, we present a surface chemical modification method that reduces friction and significantly extends the wear life of the two most popular MEMS structural materials namely, silicon and SU-8 polymer. The method includes surface chemical treatment using ethanolamine-sodium phosphate buffer, followed by coating of perfluoropolyether (PFPE nanolubricant on (i silicon coated with SU-8 thin films (500 nm and (ii MEMS process treated SU-8 thick films (50 μm. After the surface chemical modification, it was observed that the steady-state coefficient of friction of the materials reduced by 4 to 5 times and simultaneously their wear durability increased by more than three orders of magnitude (> 1000 times. The significant reduction in the friction coefficients is due to the lubrication effect of PFPE nanolubricant, while the exceptional increase in their wear life is attributed to the bonding between the -OH functional group of ethanolamine treated SU-8 thin/thick films and the -OH functional group of PFPE. The surface chemical modification method acts as a common route to enhance the performance of both silicon and SU-8 polymer. It is time-effective (process time ≤ 11 min, cost-effective and can be readily integrated into MEMS fabrication/assembly processes. It can also work for any kind of structural material from which the miniaturized devices are/can be made.

  6. A Viral Platform for Chemical Modification and Multivalent Display

    Directory of Open Access Journals (Sweden)

    Peabody David S

    2003-07-01

    Full Text Available Abstract The ability to chemically modify the surfaces of viruses and virus-like particles makes it possible to confer properties that make them potentially useful in biotechnology, nanotechnology and molecular electronics applications. RNA phages (e.g. MS2 have characteristics that make them suitable scaffolds to which a variety of substances could be chemically attached in definite geometric patterns. To provide for specific chemical modification of MS2's outer surface, cysteine residues were substituted for several amino acids present on the surface of the wild-type virus particle. Some substitutions resulted in coat protein folding or stability defects, but one allowed the production of an otherwise normal virus-like particle with an accessible sulfhydryl on its surface.

  7. Marine derived polysaccharides for biomedical applications: chemical modification approaches.

    Science.gov (United States)

    d'Ayala, Giovanna Gomez; Malinconico, Mario; Laurienzo, Paola

    2008-09-03

    Polysaccharide-based biomaterials are an emerging class in several biomedical fields such as tissue regeneration, particularly for cartilage, drug delivery devices and gelentrapment systems for the immobilization of cells. Important properties of the polysaccharides include controllable biological activity, biodegradability, and their ability to form hydrogels. Most of the polysaccharides used derive from natural sources; particularly, alginate and chitin, two polysaccharides which have an extensive history of use in medicine, pharmacy and basic sciences, and can be easily extracted from marine plants (algae kelp) and crab shells, respectively. The recent rediscovery of poly-saccharidebased materials is also attributable to new synthetic routes for their chemical modification, with the aim of promoting new biological activities and/or to modify the final properties of the biomaterials for specific purposes. These synthetic strategies also involve the combination of polysaccharides with other polymers. A review of the more recent research in the field of chemical modification of alginate, chitin and its derivative chitosan is presented. Moreover, we report as case studies the results of our recent work concerning various different approaches and applications of polysaccharide-based biomaterials, such as the realization of novel composites based on calcium sulphate blended with alginate and with a chemically modified chitosan, the synthesis of novel alginate-poly(ethylene glycol) copolymers and the development of a family of materials based on alginate and acrylic polymers of potential interest as drug delivery systems.

  8. Marine Derived Polysaccharides for Biomedical Applications: Chemical Modification Approaches

    Directory of Open Access Journals (Sweden)

    Paola Laurienzo

    2008-09-01

    Full Text Available Polysaccharide-based biomaterials are an emerging class in several biomedical fields such as tissue regeneration, particularly for cartilage, drug delivery devices and gelentrapment systems for the immobilization of cells. Important properties of the polysaccharides include controllable biological activity, biodegradability, and their ability to form hydrogels. Most of the polysaccharides used derive from natural sources; particularly, alginate and chitin, two polysaccharides which have an extensive history of use in medicine, pharmacy and basic sciences, and can be easily extracted from marine plants (algae kelp and crab shells, respectively. The recent rediscovery of poly-saccharidebased materials is also attributable to new synthetic routes for their chemical modification, with the aim of promoting new biological activities and/or to modify the final properties of the biomaterials for specific purposes. These synthetic strategies also involve the combination of polysaccharides with other polymers. A review of the more recent research in the field of chemical modification of alginate, chitin and its derivative chitosan is presented. Moreover, we report as case studies the results of our recent work concerning various different approaches and applications of polysaccharide-based biomaterials, such as the realization of novel composites based on calcium sulphate blended with alginate and with a chemically modified chitosan, the synthesis of novel alginate-poly(ethylene glycol copolymers and the development of a family of materials based on alginate and acrylic polymers of potential interest as drug delivery systems.

  9. Artificial Metalloenzymes through Chemical Modification of Engineered Host Proteins

    KAUST Repository

    Zernickel, Anna

    2014-10-01

    With a few exceptions, all organisms are restricted to the 20 canonical amino acids for ribosomal protein biosynthesis. Addition of new amino acids to the genetic code can introduce novel functionalities to proteins, broadening the diversity of biochemical as well as chemical reactions and providing new tools to study protein structure, reactivity, dynamics and protein-protein-interactions. The site directed in vivo incorporation developed by P. G. SCHULTZ and coworkers, using an archeal orthogonal tRNA/aaRS (aminoacyl-tRNA synthase) pair, allows site-specifically insertion of a synthetic unnatural amino acid (UAA) by reprogramming the amber TAG stop codon. A variety of over 80 different UAAs can be introduced by this technique. However by now a very limited number can form kinetically stable bonds to late transition metals. This thesis aims to develop new catalytically active unnatural amino acids or strategies for a posttranslational modification of site-specific amino acids in order to achieve highly enantioselective metallorganic enzyme hybrids (MOEH). As a requirement a stable protein host has to be established, surviving the conditions for incorporation, posttranslational modification and the final catalytic reactions. mTFP* a fluorescent protein was genetically modified by excluding any exposed Cys, His and Met forming a variant mTFP*, which fulfills the required specifications. Posttranslational chemical modification of mTFP* allow the introduction of single site metal chelating moieties. For modification on exposed cysteines different maleiimid containing ligand structures were synthesized. In order to perform copper catalyzed click reactions, suitable unnatural amino acids (para-azido-(L)-phenylalanine, para-ethynyl-(L)-phenylalanine) were synthesized and a non-cytotoxic protocol was established. The triazole ring formed during this reaction may contribute as a moderate σ-donor/π-acceptor ligand to the metal binding site. Since the cell limits the

  10. Chemical modification of proteins by lipids in diabetes.

    Science.gov (United States)

    Baynes, John W

    2003-09-01

    Advanced glycation and lipoxidation end-products (AGE/ALE) increase in tissue proteins with age and at an accelerated rate in diabetes. This Review focuses on the nature and source of AGEs/ALEs and the factors affecting their formation in tissue and plasma proteins. Lipids are identified as an important source of chemical modification of proteins in diabetes, and the role of diabetes, dyslipidemia and renal disease in formation of AGEs/ALEs is reviewed. The article concludes with a discussion of ELISA assays for AGEs/ALEs and the merits of measuring AGEs/ALEs in the clinical laboratory.

  11. RAPID SCREENING OF ENVIRONMENTAL CHEMICALS FOR ESTROGEN RECEPTOR BINDING CAPACITY

    Science.gov (United States)

    Over the last few years, an increased awareness of endocrine disrupting chemicals (EDCs) and their potential to affect wildlife and humans has produced a demand for practical screening methods to identify endocrine activity in a wide range of environmental and industrial chemical...

  12. Efficient exploration of chemical space by fragment-based screening.

    Science.gov (United States)

    Hall, Richard J; Mortenson, Paul N; Murray, Christopher W

    2014-01-01

    Screening methods seek to sample a vast chemical space in order to identify starting points for further chemical optimisation. Fragment based drug discovery exploits the superior sampling of chemical space that can be achieved when the molecular weight is restricted. Here we show that commercially available fragment space is still relatively poorly sampled and argue for highly sensitive screening methods to allow the detection of smaller fragments. We analyse the properties of our fragment library versus the properties of X-ray hits derived from the library. We particularly consider properties related to the degree of planarity of the fragments.

  13. Chemically defined media modifications to lower tryptophan oxidation of biopharmaceuticals.

    Science.gov (United States)

    Hazeltine, Laurie B; Knueven, Kristine M; Zhang, Yan; Lian, Zhirui; Olson, Donald J; Ouyang, Anli

    2016-01-01

    Oxidation of biopharmaceuticals is a major product quality issue with potential impacts on activity and immunogenicity. At Eli Lilly and Company, high tryptophan oxidation was observed for two biopharmaceuticals in development produced in Chinese hamster ovary cells. A switch from historical hydrolysate-containing media to chemically defined media with a reformulated basal powder was thought to be responsible, so mitigation efforts focused on media modification. Shake flask studies identified that increasing tryptophan, copper, and manganese and decreasing cysteine concentrations were individual approaches to lower tryptophan oxidation. When amino acid and metal changes were combined, the modified formulation had a synergistic impact that led to substantially less tryptophan oxidation for both biopharmaceuticals. Similar results were achieved in shake flasks and benchtop bioreactors, demonstrating the potential to implement these modifications at manufacturing scale. The modified formulation did not negatively impact cell growth and viability, product titer, purity, charge variants, or glycan profile. A potential mechanism of action is presented for each amino acid or metal factor based on its role in oxidation chemistry. This work served not only to mitigate the tryptophan oxidation issue in two Lilly biopharmaceuticals in development, but also to increase our knowledge and appreciation for the impact of media components on product quality.

  14. Surface Modification of Nitinol by Chemical and Electrochemical Etching

    Science.gov (United States)

    Yang, Zhendi; Wei, Xiaojin; Cao, Peng; Gao, Wei

    2013-07-01

    In this paper, Nitinol, an equiatomic binary alloy of nickel and titanium, was surface modified for its potential biomedical applications by chemical and electrochemical etching. The main objective of the surface modification is to reduce the nickel content on the surface of Nitinol and simultaneously to a rough surface microstructure. As a result, better biocompatibility and better cell attachment would be achieved. The effect of the etching parameters was investigated, using scanning electron microscopy (SEM) equipped with energy dispersive X-ray spectrometry (EDX) and X-ray photoelectron spectrometry (XPS). The corrosion property of modified Nitinol surfaces was investigated by electrochemical work station. After etching, the Ni content in the surface layer has been reduced and the oxidation of Ti has been enhanced.

  15. CHEMICAL MODIFICATION OF THE SURFACE OF CALCIUM ALGINATE GEL BEADS

    Institute of Scientific and Technical Information of China (English)

    Cong-ming Xiao; Li-chun Zhou

    2004-01-01

    The chemical modification of the surface of calcium alginate gel beads (CAGB) via grafting copolymerization with vinyl acetate (VAc) was studied. The optimum reaction conditions with activation and graft copolymerization two steps were explored. First, 5 grams CAGB with 2.5 mm initial diameter was initiated with 0.0493 mol/L K2S2O8 at 51 ℃ for 30 min in 15 mL 1% PVA/H2O. Then 4.34 mol/L VAc was added dropwise and the reaction was allowed to proce at 48 ℃ for 3 h. The grafting efficiency could come up to 30%. It was found the stability of modified CAGB in the air and in electrolyte solutions was greatly improved.

  16. Chemical Modification of Poly(epichlorohydrin) Using Montmorillonite Clay

    Institute of Scientific and Technical Information of China (English)

    BEKKAR Fatima; BELBACHIR Mohamed

    2009-01-01

    Cationic ring opening polymerization of epichlorohydrin (1) and acetic anhydride in the presence of Maghnite-H (Mag-H') as a catalyst afforded, ω-diacetylated poly(epichlorohydrin) (P1) in a moderate yield and molecular weight without formation of side products and degradation. P1 was chemically modified with morpholine (2),piperidine (3) and pyrrolidine (4) into the corresponding new functional poly(epichlorohydrin)s (P2-P4) in a moderate reaction conversion. The conversion of P1 into P2-P4 was confirmed by using FTIR and NMR spec-troscopy and the yield was calculated from the elemental analysis data according to the mole fraction concept. The obtained functional polymers were further characterized by thermal analysis which showed a substantial increase of the glass transition temperature (Tg). Thus, the chemical modification of a,ω-acetylated PECH using Mag-H+ of-fers a simple method for obtaining functional polymers. Mag-H+ is a montmorillonite sheet silicate clay exchanged with proton.

  17. Chemical modification of hybrid nanostructures (POSS for application as lubricant

    Directory of Open Access Journals (Sweden)

    Caroline Luvison

    2014-08-01

    Full Text Available Polyhedral oligomeric silsesquioxanes (POSS are hybrid structures type RSiO15n, with n organic groups R. These molecules can be easily functionalized by simply changing the chemical constitution of the organic groups. In this work, chemical modification of POSS-NH2 was performed by amidation reaction with butyric acid at elevated temperature, 160°C. The formation of the amide group is evinced by the appearance of NH angular deformation band at 1540 cm-1 in the FTIR spectra. Approximately 40% of the amino groups reacted, according to titration results. The formation of the amide groups resulted in a shift of the glass transition temperature (Tg from -36.9°C to -25.6°C for the modified-POSS sample. Both POSS-NH2 and modified-POSS samples exhibited similar thermal degradation pattern. Analysis of the pairs distribution function (PDF has determined that the hybrid nanoparticles are separated by a periodic distance of approximately 1.32 nm. POSS-NH2 and modified-POSS exhibit newtonian behavior, which will range from 10-1 s-1 and 1000 s-1. The viscosity decreased with increasing temperature, a typical behavior of liquid lubricants.

  18. Progressive chemical modification of clastic sediments with burial

    Science.gov (United States)

    Curtis, C. D.

    1987-03-01

    The porosity of clastic sediments at deposition varies very approximately between about 45% (sands) and 85% (muds). With burial, consolidation takes place as pore water is progressively eliminated. It would be misleading, however, to attribute alterations in sediment bulk properties to physical processes alone. Very significant mineralogical changes occur and these start soon after burial, especially in mudrocks. Striking heterogeneities such as thin, laterally continuous cemented horizons or discrete concretions are commonly introduced. These shallow burial processes are predominently the result of microbial activity. Thermodynamically unstable mixtures of organic matter and various oxidants [dissolved oxygen, sulphate, nitrate, particulate Fe(III) and Mn(IV)] provide both substrate and energy source for a variety of different microbial ecosystems. Mineralogical consequences include both leaching and the precipitation of carbonate, sulphide, phosphate and silica cements. The type and extent of mineral modification depends strongly on depositional environment variables such as rate of sedimentation and water composition. At greater depths, large scale modification of detrital clay minerals (particularly the smectite-I/S-illite transformation) takes place. Recent work of various kinds, however, has demonstrated that these changes may not be solid state transformations: clay mineral dissolution, transport and precipitation occur much more widely than was formerly supposed. In sandstones, authigenic precipitation of clay minerals from pore solution is much more obviouis. Systematic patterns of precipitation, alteration and replacement have been documented in many sedimentary basins. Porosity and permeability are reduced by cementation and, sometimes, enhanced by mineral dissolution. Whereas the general nature of these chemical reactions is fairly well understood, it is not yet possible to predict with certainty the scale or distribution of mineralogical consequences

  19. Application of Plagiarism Screening Software in the Chemical Engineering Curriculum

    Science.gov (United States)

    Cooper, Matthew E.; Bullard, Lisa G.

    2014-01-01

    Plagiarism is an area of increasing concern for written ChE assignments, such as laboratory and design reports, due to ease of access to text and other materials via the internet. This study examines the application of plagiarism screening software to four courses in a university chemical engineering curriculum. The effectiveness of plagiarism…

  20. Surface modification on PMMA : PVDF polyblend: hardening under chemical environment

    Indian Academy of Sciences (India)

    R Bajpai; V Mishra; Pragyesh Agrawal; S C Datt

    2002-02-01

    The influence of chemical environment on polymers include the surface alteration as well as other deep modifications in surface layers. The surface hardening, as an effect of organic liquids on poly(methyl methacrylate): poly(vinylidene fluoride) (PMMA: PVDF), which is one of the few known miscible blends, has been detected using microhardness testing. Organic liquids like acetone, toluene, xylene and benzene were introduced on the surface of blend specimens for different durations. Vickers microhardness (v) was measured for treated and untreated specimens. The study reveals both hardening and plasticization of specimens at different exposure times. The degree of surface hardening is maximum under acetone treatment. All the specimens exhibit surface hardening at an exposure time of 1 h with all the four liquids. This feature is prominent with longer exposures for specimens with increasing content of PVDF. However, the degree of hardening decreases with the time of exposure in the respective environments. In general, acetone and toluene impart surface hardening, whereas, xylene and benzene soften the specimen. PMMA: PVDF (83 : 17) blend exhibits surface hardening under all the four treatments when compared with the respective untreated specimens.

  1. The Use of Chemical Modification of Polymer Waste for Obtaining Polymer Flocculants

    Institute of Scientific and Technical Information of China (English)

    W.W.Sulkowski; K.Nowak; A.Sulkowska; A.Wolin; ska; S.Malanka; W.M.Baldur; D.Pentak

    2007-01-01

    1 Results Chemical modification of polymer plastic wastes to useful products can be one of the way of effective waste plastics management (chemical recycling). Chemical modification of polymers and polymer plastic wastes can yield products with suitable physical and chemical properties. In consequence they can be used as polyelectrolytes[1]. The variety of pollutants, universality of various water and sewage treatment technologies, introduction of new water quality improved technologies have caused a gr...

  2. Chemical synthesis and modification of target phases of chalcogenide nanomaterials

    Science.gov (United States)

    Sines, Ian T.

    Inorganic nanoparticles have been at the forefront of materials research in recent years due to their utility in modern technological processes. Chalcogenide nanomaterials are of particular interest because of their wide range of desirable properties for semiconductors, magnetic devices, and energy industries. Primary factors that dictate the properties of the material are the elemental composition, crystal structure, stoichiometry, crystallite size, and particle morphology. One of the most common approaches to synthesize these materials is through solution mediated routes. This approach offers unique advantages in controlling the morphology and particle size that other methods lack. This dissertation describes our recent work on exploiting solution chemical routes to control the crystal structure and composition of chalcogenide nanomaterials. We will start by discussing solution chemistry routes to synthesize non-equilibrium phases of chaclogenide nanomaterials. By using low-temperature bottom-up techniques it is possible to trap kinetically stable phases that cannot be accessed using traditional high-temperature techniques. We used solution chemistry to synthesize and characterize, for the first time, wurtzite-type MnSe. Wurtzite-type MnSe is the end-member of the highly investigated ZnxMn1-xSe solid solution, a classic magnetic semiconductor system. We will then discuss PbO-type FeS, another non-equilibrium phase that is isostructural with the superconducting phase of FeSe. We synthesized phase-pure PbO-type FeS using a low-temperature solvothermal route. We will then discuss the post-synthetic modification of chalcogenides nanomaterials. By exploiting the solubility of Se and S in tri-n-octylphosphine we can selectively extract the chalcogen from preformed chalcogenide nanomaterials. This gives chemists a technique for purification and phase-targeting of particular chalcogenide phases. This method can be modified to facilitate anion exchange. When Te is

  3. Surface chemical and physical modification in stent technology for the treatment of coronary artery disease.

    Science.gov (United States)

    Nazneen, Feroze; Herzog, Grégoire; Arrigan, Damien W M; Caplice, Noel; Benvenuto, Pasquale; Galvin, Paul; Thompson, Michael

    2012-10-01

    Coronary artery disease (CAD) kills millions of people every year. It results from a narrowing of the arteries (stenosis) supplying blood to the heart. This review discusses the merits and limitations of balloon angioplasty and stent implantation, the most common treatment options for CAD, and the pathophysiology associated with these treatments. The focus of the review is heavily placed on research efforts geared toward the modification of stent surfaces for the improvement of stent-vascular compatibility and the reduction in the occurrence of related pathophysiologies. Such modifications may be chemical or physical, both of which are surveyed here. Chemical modifications may be passive or active, while physical modification of stent surfaces can also provide suitable substrates to manipulate the responses of vascular cells (endothelial, smooth muscle, and fibroblast). The influence of micro- and nanostructured surfaces on the in vitro cell response is discussed. Finally, future perspectives on the combination of chemical and physical modifications of stent surfaces are also presented.

  4. Chemical Posttranslational Modification with Designed Rhodium(II) Catalysts.

    Science.gov (United States)

    Martin, S C; Minus, M B; Ball, Z T

    2016-01-01

    Natural enzymes use molecular recognition to perform exquisitely selective transformations on nucleic acids, proteins, and natural products. Rhodium(II) catalysts mimic this selectivity, using molecular recognition to allow selective modification of proteins with a variety of functionalized diazo reagents. The rhodium catalysts and the diazo reactivity have been successfully applied to a variety of protein folds, the chemistry succeeds in complex environments such as cell lysate, and a simple protein blot method accurately assesses modification efficiency. The studies with rhodium catalysts provide a new tool to study and probe protein-binding events, as well as a new synthetic approach to protein conjugates for medical, biochemical, or materials applications.

  5. Screening large numbers of recombinant plasmids: modifications and additions to alkaline lysis for greater efficiency

    Institute of Scientific and Technical Information of China (English)

    XU Yibing; N.V. CHANDRASEKHARAN; Daniel L. SIMMONS

    2006-01-01

    Selecting bacteria transformed with recombinant plasmid is a laborious step in gene cloning experiments. This selection process is even more tedious when large numbers of clones need to be screened. We describe here modifications to the ultra fast plasmid preparation method described previously by Law and Crickmore. The modified method is coupled to an efficient PCR step to rapidly determine orientation of the inserts. Compared to traditional methods of analysis requiring growth of overnight cultures, plasmid isolation and restriction enzyme digestion to determine orientation this procedure allows for the analysis and storage of a large number of recombinants within a few hours.

  6. Chemical Modification of Papain and Subtilisin: An Active Site Comparison

    Science.gov (United States)

    St-Vincent, Mireille; Dickman, Michael

    2004-01-01

    An experiment using methyle methanethiosulfonate (MMTS) and phenylmethylsulfonyl flouride (PMSF) to specifically modify the cysteine and serine residues in the active sites of papain and subtilism respectively is demonstrated. The covalent modification of these enzymes and subsequent rescue of papain shows the beginning biochemist that proteins…

  7. Reactive schedule modification in multipurpose batch chemical plants

    Energy Technology Data Exchange (ETDEWEB)

    Kanakamedala, K.B.; Reklaitis, G.V.; Venkatasubramanian, V. (Purdue Univ., West Lafayette, IN (United States). School of Chemical Engineering)

    1994-01-01

    A new scheme is described for reactive schedule modification in the face of unexpected deviations in processing times and unit availabilities of a multipurpose batch plant (MBP). Schedule modification is done using at least impact heuristic beam search which proceeds in two levels: creation of a decision tree which makes use of possible reroutings of the product that is causing a conflict, and heuristic pruning of the search space to contain the combinatorial complexity. The heuristic chooses a path among all possible reroutings for a product such that the impact of each decision on the rest of the schedule is kept as small as possible. This approach has been implemented and tested on a number of simulated deviations in a MBP case study with three products. The proposed least impact heuristic was found to perform better than the earliest finishing unit heuristic in all the cases considered.

  8. Incorporating chemical modification constraints into a dynamic programming algorithm for prediction of RNA secondary structure

    Science.gov (United States)

    Mathews, David H.; Disney, Matthew D.; Childs, Jessica L.; Schroeder, Susan J.; Zuker, Michael; Turner, Douglas H.

    2004-01-01

    A dynamic programming algorithm for prediction of RNA secondary structure has been revised to accommodate folding constraints determined by chemical modification and to include free energy increments for coaxial stacking of helices when they are either adjacent or separated by a single mismatch. Furthermore, free energy parameters are revised to account for recent experimental results for terminal mismatches and hairpin, bulge, internal, and multibranch loops. To demonstrate the applicability of this method, in vivo modification was performed on 5S rRNA in both Escherichia coli and Candida albicans with 1-cyclohexyl-3-(2-morpholinoethyl) carbodiimide metho-p-toluene sulfonate, dimethyl sulfate, and kethoxal. The percentage of known base pairs in the predicted structure increased from 26.3% to 86.8% for the E. coli sequence by using modification constraints. For C. albicans, the accuracy remained 87.5% both with and without modification data. On average, for these sequences and a set of 14 sequences with known secondary structure and chemical modification data taken from the literature, accuracy improves from 67% to 76%. This enhancement primarily reflects improvement for three sequences that are predicted with <40% accuracy on the basis of energetics alone. For these sequences, inclusion of chemical modification constraints improves the average accuracy from 28% to 78%. For the 11 sequences with <6% pseudoknotted base pairs, structures predicted with constraints from chemical modification contain on average 84% of known canonical base pairs. PMID:15123812

  9. Effects of aluminium surface morphology and chemical modification on wettability

    DEFF Research Database (Denmark)

    Rahimi, Maral; Fojan, Peter; Gurevich, Leonid;

    2014-01-01

    Aluminium alloys are some of the predominant metals in industrial applications such as production of heat exchangers, heat pumps. They have high heat conductivity coupled with a low specific weight. In cold working conditions, there is a risk of frost formation on the surface of aluminium...... in the presence of water vapour, which can lead to the deterioration of equipment performance. This work addresses the methods of surface modification of aluminium and their effect of the underlying surface morphology and wettability, which are the important parameters for frost formation. Three groups of real...

  10. Wildlife ecological screening levels for inhalation of volatile organic chemicals.

    Science.gov (United States)

    Gallegos, Patricia; Lutz, Jill; Markwiese, James; Ryti, Randall; Mirenda, Rich

    2007-06-01

    For most chemicals, evaluation of ecological risk typically does not address inhalation because ingestion dominates exposure. However, burrowing ecological receptors have an increased exposure potential from inhalation at sites contaminated with volatile chemicals in the subsurface. Evaluation of ecological risk from contaminants like volatile organic chemicals (VOCs) is constrained by a lack of relevant ecological screening levels (ESLs). To address this need, inhalation ESLs were developed for 16 VOCs: Acetone, benzene, carbon tetrachloride, chloroform, chloromethane, dichlorodifluoromethane, 1,1-dichloroethane, 1,2-dichloroethane, 1,1-dichloroethene, methylene chloride, tetrachloroethene, toluene, 1,1,1-trichloroethane, trichloroethene, trichlorofluoromethane, and total xylene. These ESLs are based on Botta's pocket gopher (Thomomys bottae) as a representative fossorial receptor. The ESLs are presented with an emphasis on the process for developing inhalation toxicity reference values to illustrate the selection of suitable toxicity data and effect levels from the literature. The resulting ESLs provide a quantitative method for evaluating ecological risk of VOCs through comparison to relevant exposure data such as direct burrow-air measurements. The toxicity reference value development and ESL calculation processes and assumptions detailed here are provided as bases from which risk assessors can use or refine to suit site-specific needs with respect to toxicity and exposure inputs.

  11. Polymeric Amines by chemical modifications of alternating aliphatic polyketones

    NARCIS (Netherlands)

    Zhang, Youchun; Broekhuis, A. A.; Stuart, Marc C. A.; Picchioni, F.

    2008-01-01

    Alternating, aliphatic polyketones were chemically modified by using di-amines to obtain polymeric products having pendant amino groups. The used reaction, Paal-Knorr, involves the formation of pyrrole rings along the polyketone backbone. The corresponding kinetics and final conversions are clearly

  12. The TSCA interagency testing committee`s approaches to screening and scoring chemicals and chemical groups: 1977-1983

    Energy Technology Data Exchange (ETDEWEB)

    Walker, J.D. [Environmental Protection Agency, Washington, DC (United States)

    1990-12-31

    This paper describes the TSCA interagency testing committee`s (ITC) approaches to screening and scoring chemicals and chemical groups between 1977 and 1983. During this time the ITC conducted five scoring exercises to select chemicals and chemical groups for detailed review and to determine which of these chemicals and chemical groups should be added to the TSCA Section 4(e) Priority Testing List. 29 refs., 1 fig., 2 tabs.

  13. Synthesis, chemical modification, and surface assembly of carbon nanowires

    Energy Technology Data Exchange (ETDEWEB)

    Amma, A.; St. Angelo, S.K.; Mallouk, T.E. [Department of Chemistry, The Pennsylvania State University, University Park, PA 16802 (United States); Razavi, B.; Mayer, T.S. [Electrical Engineering, The Pennsylvania State University, University Park, PA 16802 (United States)

    2003-05-01

    Carbon nanotubules and nanowires were synthesized by pyrolysis of polymer precursors in the pores of alumina membranes. The nanowires were released by dissolving the membranes, and were then made hydrophobic or hydrophilic by chemical surface derivatization. These nanowires could be placed into lithographically defined wells on surfaces by means of electrostatic interactions with monolayers at the bottoms of the wells. (Abstract Copyright [2003], Wiley Periodicals, Inc.)

  14. Surface modification of thermoplastics--towards the plastic biochip for high throughput screening devices.

    Science.gov (United States)

    Diaz-Quijada, Gerardo A; Peytavi, Régis; Nantel, André; Roy, Emmanuel; Bergeron, Michel G; Dumoulin, Michel M; Veres, Teodor

    2007-07-01

    Microarrays have become one of the most convenient tools for high throughput screening, supporting major advances in genomics and proteomics. Other important applications can be found in medical diagnostics, detection of biothreats, drug discovery, etc. Integration of microarrays with microfluidic devices can be highly advantageous in terms of portability, shorter analysis time and lower consumption of expensive biological analytes. Since fabrication of microfluidic devices using traditional materials such as glass is rather expensive, there is great interest in employing polymeric materials as a low cost alternative that is suitable for mass production. A number of commercially available plastic materials were reviewed for this purpose and poly(methylmethacrylate) Zeonor 1060R and Zeonex E48R were identified as promising candidates, for which methods for surface modification and covalent immobilization of DNA oligonucleotides were developed. In addition, we present proof-of-concept plastic-based microarrays with and without integration with microfluidics.

  15. Chemical Modification Effect on the Mechanical Properties of Coir Fiber

    Directory of Open Access Journals (Sweden)

    Samia Sultana Mir

    2012-04-01

    Full Text Available Natural fiber has a vital role as a reinforcing agent due to its renewable, low cost, biodegradable, less abrasive and eco-friendly nature. Whereas synthetic fibers like glass, boron, carbon, metallic, ceramic and inorganic fibers are expensive and not eco-friendly. Coir is one of the natural fibers easily available in Bangladesh and cheap. It is derived from the husk of the coconut (Cocos nucifera. Coir has one of the highest concentrations of lignin, which makes it stronger. In recent years, wide range of research has been carried out on fiber reinforced polymer composites [4-13].The aim of the present research is to characterize brown single coir fiber for manufacturing polymer composites reinforced with characterized fibers. Adhesion between the fiber and polymer is one of factors affecting the strength of manufactured composites. In order to increase the adhesion, the coir fiber was chemically treated separately in single stage (with Cr2(SO43•12(H2O and double stages (with CrSO4 and NaHCO3. Both the raw and treated fibers were characterized by tensile testing, Fourier transform infrared (FTIR spectroscopic analysis, scanning electron microscopic analysis. The result showed that the Young’s modulus increased, while tensile strength and strain to failure decreased with increase in span length. Tensile properties of chemically treated coir fiber was found higher than raw coir fiber, while the double stage treated coir fiber had better mechanical properties compared to the single stage treated coir fiber. Scanning electron micrographs showed rougher surface in case of the raw coir fiber. The surface was found clean and smooth in case of the treated coir fiber. Thus the performance of coir fiber composites in industrial application can be improved by chemical treatment.

  16. Chemical Modification of Boron-Doped Diamond Electrodes for Applications to Biosensors and Biosensing.

    Science.gov (United States)

    Svítková, Jana; Ignat, Teodora; Švorc, Ľubomír; Labuda, Ján; Barek, Jiří

    2016-05-03

    Boron-doped diamond (BDD) is a prospective electrode material that possesses many exceptional properties including wide potential window, low noise, low and stable background current, chemical and mechanical stability, good biocompatibility, and last but not least exceptional resistance to passivation. These characteristics extend its usability in various areas of electrochemistry as evidenced by increasing number of published articles over the past two decades. The idea of chemically modifying BDD electrodes with molecular species attached to the surface for the purpose of creating a rational design has found promising applications in the past few years. BDD electrodes have appeared to be excellent substrate materials for various chemical modifications and subsequent application to biosensors and biosensing. Hence, this article presents modification strategies that have extended applications of BDD electrodes in electroanalytical chemistry. Different methods and steps of surface modification of this electrode material for biosensing and construction of biosensors are discussed.

  17. Laser and chemical surface modifications of titanium grade 2 for medical application

    Energy Technology Data Exchange (ETDEWEB)

    Kwaśniak, P. [Faculty of Materials Science and Engineering, Warsaw University of Technology, Warsaw (Poland); Pura, J., E-mail: jaroslawpura@gmail.com [Faculty of Materials Science and Engineering, Warsaw University of Technology, Warsaw (Poland); Zwolińska, M.; Wieciński, P. [Faculty of Materials Science and Engineering, Warsaw University of Technology, Warsaw (Poland); Skarżyński, H.; Olszewski, L. [Institute of Physiology and Pathology of Hearing, Warsaw (Poland); World Hearing Center, Kajetany (Poland); Marczak, J. [Military University of Technology, Institute of Optoelectronics, Warsaw (Poland); Garbacz, H.; Kurzydłowski, K.J. [Faculty of Materials Science and Engineering, Warsaw University of Technology, Warsaw (Poland)

    2015-05-01

    Highlights: • DLIL technique and etching were used for functionalization of Ti grade 2 surface. • Modification was performed on semi-finished flat and curved Ti surfaces. • Modification results in periodic multimodal (micro and nano-size) Ti topography. - Abstract: The article presents combined, chemical and physical approach to titanium surface functionalization designed for biomedical applications. The topography modification has been obtained by employing the double laser beam interference technique and chemical etching. In the outcome, clean and smooth Ti surface as well as periodic striated topography with the roughness range from nano- to micrometers were created. The obtained structures were characterized in terms of shape, roughness, chemical composition, mechanical properties and microstructures. In order to achieve all information, numerous of research methods have been used: scanning electron microscopy, atomic force microscopy, optical profilometry and microhardness measurements. Demonstrated methodology can be used as an effective tool for manufacturing controlled surface structures improving the bone–implants interactions.

  18. Selective edge modification in graphene and graphite by chemical oxidation.

    Science.gov (United States)

    Yang, Min; Moriyama, Satoshi; Higuchi, Masayoshi

    2014-04-01

    The effect of edge structures in graphene sheets has been well investigated theoretically but most experimental demonstrations of the functionalization have been for the bulk structures because of only a few reports on chemical methods to modify the edges selectively. We herein report a chemical method using the Lemieux-von Rudloff reagent that selectively oxidizes only the edges of graphene sheets. The selective oxidation at the edges of the graphene sheet was confirmed by thermogravimetric analysis (TGA), Raman mapping measurements, and X-ray photoelectron spectroscopy (XPS). The TGA result of the oxidized graphite with different particle sizes showed a slight weight loss at approximately 350 degrees C (2.29% for the middle particles (35 microm)), which indicates thermal decomposition of the oxidized edge part. The Raman mapping measurement in the inner part of graphene sheets didn't detect any defects or translational symmetry breaking after the oxidation. The XPS data clearly showed that the total carbon atom content present as C--O, C==O, and O--C==C increased from 4.65 to 6.18% by the oxidation. Using the obtained edge-oxidized graphene as a starting material, various functionalizations of the edge structure are expected in the future.

  19. Modification of Textile Materials' Surface Properties Using Chemical Softener

    Directory of Open Access Journals (Sweden)

    Jurgita KOŽENIAUSKIENĖ

    2011-03-01

    Full Text Available In the present study the effect of technological treatment involving the processes of washing or washing and softening with chemical cationic softener "Surcase" produced in Great Britain on the surface properties of cellulosic textile materials manufactured from cotton, bamboo and viscose spun yarns was investigated. The changes in textile materials surface properties were evaluated using KTU-Griff-Tester device and FEI Quanta 200 FEG scanning electron microscope (SEM. It was observed that the worst hand properties and the higher surface roughness are observed of cotton materials if compared with those of bamboo and viscose materials. Also, it was shown that depending on the material structure the handle parameters of knitted materials are the better than the ones of woven fabrics.http://dx.doi.org/10.5755/j01.ms.17.1.249

  20. Chemically Patterned Inverse Opal Created by a Selective Photolysis Modification Process.

    Science.gov (United States)

    Tian, Tian; Gao, Ning; Gu, Chen; Li, Jian; Wang, Hui; Lan, Yue; Yin, Xianpeng; Li, Guangtao

    2015-09-01

    Anisotropic photonic crystal materials have long been pursued for their broad applications. A novel method for creating chemically patterned inverse opals is proposed here. The patterning technique is based on selective photolysis of a photolabile polymer together with postmodification on released amine groups. The patterning method allows regioselective modification within an inverse opal structure, taking advantage of selective chemical reaction. Moreover, combined with the unique signal self-reporting feature of the photonic crystal, the fabricated structure is capable of various applications, including gradient photonic bandgap and dynamic chemical patterns. The proposed method provides the ability to extend the structural and chemical complexity of the photonic crystal, as well as its potential applications.

  1. Flow method and apparatus for screening chemicals using micro x-ray fluorescence

    Energy Technology Data Exchange (ETDEWEB)

    Warner, Benjamin P. (Los Alamos, NM); Havrilla, George J. (Los Alamos, NM); Miller, Thomasin C. (Bartlesville, OK); Lewis, Cris (Los Alamos, NM); Mahan, Cynthia A. (Los Alamos, NM); Wells, Cyndi A. (Los Alamos, NM)

    2011-04-26

    Method and apparatus for screening chemicals using micro x-ray fluorescence. A method for screening a mixture of potential pharmaceutical chemicals for binding to at least one target binder involves flow separating a solution of chemicals and target binders into separated components, exposing them to an x-ray excitation beam, detecting x-ray fluorescence signals from the components, and determining from the signals whether or not a binding event between a chemical and target binder has occurred.

  2. Flow method and apparatus for screening chemicals using micro x-ray fluorescence

    Energy Technology Data Exchange (ETDEWEB)

    Warner, Benjamin P. (Los Alamos, NM); Havrilla, George J. (Los Alamos, NM); Miller, Thomasin C. (Bartlesville, OK); Lewis, Cris (Los Alamos, NM); Mahan, Cynthia A. (Los Alamos, NM); Wells, Cyndi A. (Los Alamos, NM)

    2009-04-14

    Method and apparatus for screening chemicals using micro x-ray fluorescence. A method for screening a mixture of potential pharmaceutical chemicals for binding to at least one target binder involves flow-separating a solution of chemicals and target binders into separated components, exposing them to an x-ray excitation beam, detecting x-ray fluorescence signals from the components, and determining from the signals whether or not a binding event between a chemical and target binder has occurred.

  3. Surface Modification through Chemically Adsorbed Monolayer of Thiophene Molecules

    Science.gov (United States)

    Yamamoto, Shin-ichi; Ogawa, Kazufumi

    2008-07-01

    Using a time-averaged dielectrophoretic force from an applied electric field, we have observed the assembly of a chemically adsorbed monomolecular layer (CAM) on microwires and connections and the formation of an electric path between a lithographically patterned array of two platinum (Pt) electrodes. A Pt electrode/monolayer/Pt electrode junction was fabricated by the self-assembly of a rigid monomolecular layer, namely 3-{6-[11-(trichlorosilyl)undecanoyl]hexyl} thiophene (TEN) with thiophene groups in the lateral direction between the Pt electrodes. Conductive probe AFM (CP-AFM) was used to investigate the forward bias conduction properties of a TEN film grown by a wet deposition process on a glass substrate. The self-assembly depends on the ideal rigidity of the CAM and the strong affinity of the thiophene end groups of the CAM for the Pt electrode. The current-voltage (I-V) characteristics of the conjugated thiophene junction exhibited stepwise features at room temperature. The I-V characteristics can be explained by electron transport through the junction. From the results of experiments carried out under ambient conditions, the conductivity of the laterally conjugated polythiophene groups was calculated to be 5.0 ×104 S/cm. Understanding and using these effects will allow the controlled fabrication and positioning of microwires or connections at densities much greater than those now achievable.

  4. Chemical surface modification of porous silicon with palladium and characterizations

    Energy Technology Data Exchange (ETDEWEB)

    Kanungo, J.; Maji, S.; Saha, H. [IC Design and Fabrication Centre, Department of Electronics and Telecommunication Engineering, Jadavpur University, Kolkata 700032 (India); Basu, S., E-mail: sukumar_basu@yahoo.co.u [IC Design and Fabrication Centre, Department of Electronics and Telecommunication Engineering, Jadavpur University, Kolkata 700032 (India)

    2010-03-15

    Porous silicon (PS) was formed on p-type crystalline silicon of (1 0 0) orientation and 2-5 OMEGA cm resistivity by the electrochemical anodization method using HF and ethanol as the electrolyte. Adjusting the current density and the HF concentration in the electrolyte the porosity of the samples were varied from 40% to 60%. The porous silicon surface was modified with PdCl{sub 2} solution by a low cost chemical method. Both the unmodified and the modified PS were thoroughly characterized by the EDAX analysis, the digital X-ray image mapping and the XPS study. Electrical characteristics were performed by the I-V measurements for both the lateral and the sandwich structures using Al metal contact. The I-V characteristics of the modified PS for all the porosity were more reproducible compared to the unmodified PS surfaces. It was further observed that the conductivity increased with the increasing porosity for the Pd-modified surfaces whereas it decreased for the unmodified PS.

  5. Chemical modification and functionalisation of poly(ethylene terephthalate) fiber

    Energy Technology Data Exchange (ETDEWEB)

    Kim, I.H.; Kim, S.H. [Sungkyunkwan University, Suwon (Korea)

    2002-05-01

    Poly(ethylene terephthalate ) (PET) fibers were modified by deep UV irradiation which was produced by a low pressure mercury lamp. FT-IR and XPS analyses were used to elucidate the surface chemical composition of PET fibers treated with UV. Relative O{sub 1s} intensity increased considerably and it was found that oxygen was incorporated in the form of COO on the fiber surface. FT-IR and XPS analyses proved the existence of carboxylic groups on the surfaces and the adsorption test of cationic compound further supported these results. The concentration of carboxylic acid group on the surface increased remarkably with increasing irradiation time. XPS analysis and adsorption experiments proved that the surface structure of the UV{sub i}rradiated PET fibers were stable for 12 months. Antibacterial property and the deodorization rate of UV-irradiated PET fibers adsorbed with the berberine compound were investigated. reduction rates of bacteria increased by about 21 to 99% compared to unradiated PET fiber. Deodorization rates of 23% for unradiated PET fiber increased to about 75% for 30 min irradiated samples. (author). 33 refs., 3 tabs., 11 figs.

  6. A Study on Physical Dispersion and Chemical Modification of Graphene

    Energy Technology Data Exchange (ETDEWEB)

    Yim, Eun-Chae; Kim, Seong-Jun [Chonnam National University, Gwangju (Korea, Republic of)

    2015-12-15

    Graphene has a wide spectrum on its application field due to various and excellent physical properties. However, it is very difficult to apply that graphene exists as lump or fold condition in general organic solvents. Besides, graphene was difficult to maintain as uniform condition due to chemical inert and distributions with various size and shapes. Therefore, this study was focused to study dispersion and modifying methods of aggregated graphene. The dispersion methods contain as follow: i) physical milling using glass bead, ii) co-treatment of glass bead and ultrasonic waves, iii) dispersion in organic solvents, iv) modifying with dry-ice. Milling using glass bead with size 2.5 mm was effective to be size decrease of 36.4% in comparison with control group. Mixed treatment of glass bead (size 2.5 mm) and ultrasonic waves (225W, 10 min) showed relative size decrease of 76%, suggesting that the size decrease depends on the size of glass bead, intensity of ultrasonic waves and treatment time. Solvents of Ethyl acetate (EA) and Isoprophyl alcohol (IPA) were used in order to improve dispersion by modifying surface of graphene. IPA of them showed a favorable dispersion with more -CO functional groups in the FT-IR analysis. On the other hand, the oxygen content of graphene surface modified by dry-ice was highly increased from 0.8 to 4.9%. From the results, it was decided that the favorable dispersion state for a long time was obtained under the condition of -CO functional group increase in IPA solvent.

  7. Active-site residues of procarboxypeptidase Y are accessible to chemical modification

    DEFF Research Database (Denmark)

    Sørensen, S O; Winther, Jakob R.

    1994-01-01

    The accessibility of the active-site cleft of procarboxypeptidase Y from Saccharomyces cerevisiae has been studied by chemical modifications of two specific amino-acid residues. Previous studies have shown that these residues, Cys-341 and Met-398 in the mature enzyme, are located in the S1 and S'1...

  8. Surface modification of silicon-containing fluorocarbon films prepared by plasma-enhanced chemical vapor deposition

    Science.gov (United States)

    Jin, Yoonyoung; Desta, Yohannes; Goettert, Jost; Lee, G. S.; Ajmera, P. K.

    2005-07-01

    Surface modification of silicon-containing fluorocarbon (SiCF) films achieved by wet chemical treatments and through x-ray irradiation is examined. The SiCF films were prepared by plasma-enhanced chemical vapor deposition, using gas precursors of tetrafluoromethane and disilane. As-deposited SiCF film composition was analyzed by x-ray photoelectron spectroscopy. Surface modification of SiCF films utilizing n-lithiodiaminoethane wet chemical treatment is discussed. Sessile water-drop contact angle changed from 95°+/-2° before treatment to 32°+/-2° after treatment, indicating a change in the film surface characteristics from hydrophobic to hydrophilic. For x-ray irradiation on the SiCF film with a dose of 27.4 kJ/cm3, the contact angle of the sessile water drop changed from 95°+/-2° before radiation to 39°+/-3° after x-ray exposure. The effect of x-ray exposure on chemical bond structure of SiCF films is studied using Fourier transform infrared measurements. Electroless Cu deposition was performed to test the applicability of the surface modified films. The x-ray irradiation method offers a unique advantage in making possible surface modification in a localized area of high-aspect-ratio microstructures. Fabrication of a Ti-membrane x-ray mask is introduced here for selective surface modification using x-ray irradiation.

  9. Targeting acetylcholinesterase: identification of chemical leads by high throughput screening, structure determination and molecular modeling.

    Directory of Open Access Journals (Sweden)

    Lotta Berg

    Full Text Available Acetylcholinesterase (AChE is an essential enzyme that terminates cholinergic transmission by rapid hydrolysis of the neurotransmitter acetylcholine. Compounds inhibiting this enzyme can be used (inter alia to treat cholinergic deficiencies (e.g. in Alzheimer's disease, but may also act as dangerous toxins (e.g. nerve agents such as sarin. Treatment of nerve agent poisoning involves use of antidotes, small molecules capable of reactivating AChE. We have screened a collection of organic molecules to assess their ability to inhibit the enzymatic activity of AChE, aiming to find lead compounds for further optimization leading to drugs with increased efficacy and/or decreased side effects. 124 inhibitors were discovered, with considerable chemical diversity regarding size, polarity, flexibility and charge distribution. An extensive structure determination campaign resulted in a set of crystal structures of protein-ligand complexes. Overall, the ligands have substantial interactions with the peripheral anionic site of AChE, and the majority form additional interactions with the catalytic site (CAS. Reproduction of the bioactive conformation of six of the ligands using molecular docking simulations required modification of the default parameter settings of the docking software. The results show that docking-assisted structure-based design of AChE inhibitors is challenging and requires crystallographic support to obtain reliable results, at least with currently available software. The complex formed between C5685 and Mus musculus AChE (C5685•mAChE is a representative structure for the general binding mode of the determined structures. The CAS binding part of C5685 could not be structurally determined due to a disordered electron density map and the developed docking protocol was used to predict the binding modes of this part of the molecule. We believe that chemical modifications of our discovered inhibitors, biochemical and biophysical

  10. Modification of optical and electrical properties of chemical bath deposited CdS using plasma treatments

    Energy Technology Data Exchange (ETDEWEB)

    Gonzalez, G. [Facultad de Ingenieria Mecanica y Electrica, Universidad Autonoma de Nuevo Leon, San Nicolas de los Garza, Nuevo Leon, C.P 66450 (Mexico); Krishnan, B. [Facultad de Ingenieria Mecanica y Electrica, Universidad Autonoma de Nuevo Leon, San Nicolas de los Garza, Nuevo Leon, C.P 66450 (Mexico); CIIDIT, Universidad Autonoma de Nuevo Leon, Apodaca, Nuevo Leon (Mexico); Avellaneda, D.; Castillo, G. Alan; Das Roy, T.K. [Facultad de Ingenieria Mecanica y Electrica, Universidad Autonoma de Nuevo Leon, San Nicolas de los Garza, Nuevo Leon, C.P 66450 (Mexico); Shaji, S., E-mail: sshajis@yahoo.com [Facultad de Ingenieria Mecanica y Electrica, Universidad Autonoma de Nuevo Leon, San Nicolas de los Garza, Nuevo Leon, C.P 66450 (Mexico); CIIDIT, Universidad Autonoma de Nuevo Leon, Apodaca, Nuevo Leon (Mexico)

    2011-08-31

    Cadmium sulphide (CdS) is a well known n-type semiconductor that is widely used in solar cells. Here we report preparation and characterization of chemical bath deposited CdS thin films and modification of their optical and electrical properties using plasma treatments. CdS thin films were prepared from a chemical bath containing Cadmium chloride, Triethanolamine and Thiourea under various deposition conditions. Good quality thin films were obtained during deposition times of 5, 10 and 15 min. CdS thin films prepared for 10 min. were treated using a glow discharge plasma having nitrogen and argon carrier gases. The changes in morphology, optical and electrical properties of these plasma treated CdS thin films were analyzed in detail. The results obtained show that plasma treatment is an effective technique in modification of the optical and electrical properties of chemical bath deposited CdS thin films.

  11. Chemical modification of amino acid residues in glycerinated Vorticella stalk and Ca(2+)-induced contractility.

    Science.gov (United States)

    Kono, R; Ochiai, T; Asai, H

    1997-01-01

    The glycerinated stalk of the peritrich ciliate Vorticella, was treated with various reagents to chemically modify the amino acid residues. The influences of these modifcations on spasmoneme contractility were investigated. First, it was confirmed that the spasmoneme contraction is not inhibited by alteration of SH groups. It was also demonstrated that chemical modification of methionine and tryptophan residues abolishes spasmoneme contractility. The reagents used for chemical modification were N-bromosuccinimide (NBS), chloramine T, and 2-hydroxy-5-nitrobenzyl bromide (HNBB), which abolished spasmoneme contractility at concentrations of 40-50 microM, 200-300 microM, and 4 mM, respectively. These results suggest that, along with Ca2+ binding proteins, there are other as yet to be identified proteins involved in contractility.

  12. Chemical modification of the third strand: differential effects on purine and pyrimidine triple helix formation.

    Science.gov (United States)

    Mills, Martin; Arimondo, Paola B; Lacroix, Laurent; Garestier, Thérèse; Klump, Horst; Mergny, Jean-Louis

    2002-01-08

    DNA triple helices offer exciting perspectives toward oligonucleotide-directed control of gene expression. Oligonucleotide analogues are routinely used with modifications in either the backbone or the bases to form more stable triple-helical structures or to prevent their degradation in cells. In this article, different chemical modifications are tested in a model system, which sets up a competition between the purine and pyrimidine motifs. For most modifications, the DeltaH degrees of purine triplex formation is close to zero, implying a nearly temperature-independent affinity constant. In contrast, the pyrimidine triplex is strongly favored at lower temperatures. The stabilization induced by modifications previously known to be favorable to the pyrimidine motif was quantified. Interestingly, modifications favorable to the GT motif (propynyl-U and dU replacing T) were also discovered. In a system where two third strands compete for triplex formation, replacement of the GA or GT strand by a pyrimidine strand may be observed at neutral pH upon lowering the temperature. This purine-to-pyrimidine triplex conversion depends on the chemical nature of the triplex-forming strands and the stability of the corresponding triplexes.

  13. Development of chemical compositions for impervious screens in rocks

    Science.gov (United States)

    Kurlenya, MV; Serdyukov, SV; Shilova, TV; Patutin, AV

    2017-02-01

    The paper presents the method to create anti-seepage screens by hydraulic fracturing with three-component polyurethane mixture. The proposed working fluids and their pumping circuits allow creation of a fracture and an adjacent insulation layer. Gas permeability of porous medium is determined at limit consumption of reagents per insulating screen unit area.

  14. Chemical genetics and drug screening in Drosophila cancer models

    Institute of Scientific and Technical Information of China (English)

    Mara Gladstone; Tin Tin Su

    2011-01-01

    Drug candidates often fail in preclinical and clinical testing because of reasons of efficacy and/or safety.It would be time- and cost-efficient to have screening models that reduce the rate of such false positive candidates that appear promising at first but fail later.In this regard,it would be particularly useful to have a rapid and inexpensive whole animal model that can pre-select hits from high-throughput screens but before testing in costly rodent assays.Drosophila melanogaster has emerged as a potential whole animal model for drug screening.Of particular interest have been drugs that must act in the context of multi-cellularity such as those for neurological disorders and cancer.A recent review provides a comprehensive summary of drug screening in Drosophila,but with an emphasis on neurodegenerative disorders.Here,we review Drosophila screens in the literature aimed at cancer therapeutics.

  15. Use of the bioaccumulation factor to screen chemicals for bioaccumulation potential.

    Science.gov (United States)

    Costanza, Jed; Lynch, David G; Boethling, Robert S; Arnot, Jon A

    2012-10-01

    The fish bioconcentration factor (BCF), as calculated from controlled laboratory tests, is commonly used in chemical management programs to screen chemicals for bioaccumulation potential. The bioaccumulation factor (BAF), as calculated from field-caught fish, is more ecologically relevant because it accounts for dietary, respiratory, and dermal exposures. The BCFBAF™ program in the U.S. Environmental Protection Agency's Estimation Programs Interface Suite (EPI Suite™ Ver 4.10) screening-level tool includes the Arnot-Gobas quantitative structure-activity relationship model to estimate BAFs for organic chemicals in fish. Bioaccumulation factors can be greater than BCFs, suggesting that using the BAF rather than the BCF for screening bioaccumulation potential could have regulatory and resource implications for chemical assessment programs. To evaluate these potential implications, BCFBAF was used to calculate BAFs and BCFs for 6,034 U.S. high- and medium-production volume chemicals. The results indicate no change in the bioaccumulation rating for 86% of these chemicals, with 3% receiving lower and 11% receiving higher bioaccumulation ratings when using the BAF rather than the BCF. All chemicals that received higher bioaccumulation ratings had log K(OW ) values greater than 4.02, in which a chemical's BAF was more representative of field-based bioaccumulation than its BCF. Similar results were obtained for 374 new chemicals. Screening based on BAFs provides ecologically relevant results without a substantial increase in resources needed for assessments or the number of chemicals screened as being of concern for bioaccumulation potential.

  16. An integrated hybrid microfluidic device for oviposition-based chemical screening of adult Drosophila melanogaster.

    Science.gov (United States)

    Leung, Jacob C K; Hilliker, Arthur J; Rezai, Pouya

    2016-02-21

    Chemical screening using Drosophila melanogaster (the fruit fly) is vital in drug discovery, agricultural, and toxicological applications. Oviposition (egg laying) on chemically-doped agar plates is an important read-out metric used to quantitatively assess the biological fitness and behavioral responses of Drosophila. Current oviposition-based chemical screening studies are inaccurate, labor-intensive, time-consuming, and inflexible due to the manual chemical doping of agar. In this paper, we have developed a novel hybrid agar-polydimethylsiloxane (PDMS) microfluidic device for single- and multi-concentration chemical dosing and on-chip oviposition screening of free-flying adult stage Drosophila. To achieve this, we have devised a novel technique to integrate agar with PDMS channels using ice as a sacrificial layer. Subsequently, we have conducted single-chemical toxicity and multiple choice chemical preference assays on adult Drosophila melanogaster using zinc and acetic acid at various concentrations. Our device has enabled us to 1) demonstrate that Drosophila is capable of sensing the concentration of different chemicals on a PDMS-agar microfluidic device, which plays significant roles in determining oviposition site selection and 2) investigate whether oviposition preference differs between single- and multi-concentration chemical environments. This device may be used to study fundamental and applied biological questions in Drosophila and other egg laying insects. It can also be extended in design to develop sophisticated and dynamic chemical dosing and high-throughput screening platforms in the future that are not easily achievable with the existing oviposition screening techniques.

  17. Controlled modification of the structure of polymer surfaces by chemically grafting inorganic species

    Directory of Open Access Journals (Sweden)

    Rodrigo Lambert Oréfice

    1999-07-01

    Full Text Available Many chemical and physical methods, such as plasma, e-beam, sputtering, CVD and others, have been used to modify the structure of polymer surfaces by depositing thin inorganic films. Most of these techniques are based upon the use of high energy sources that ultimately can damage either chemically or physically polymer surfaces. Moreover, these methods are usually not versatile enough to allow the design of structurally and chemically tailored surfaces through the control of the distribution of chemical functionalities throughout the surface. In this work, inorganic species were introduced onto polymer substrates in a controlled manner by performing a sequence of chemical reactions at the surface. Sulfonation followed by silanization reactions were used to graft alkoxysilane species at the surface of poly(aryl sulfones. The heterogeneous chemical modification of poly(aryl sulfones was monitored by FTIR-ATR (Attenuated Total Reflection - FTIR. Model compounds were used to study the chemical reactions occurring during the grafting procedure. The results showed that the developed procedure can allow a controlled introduction of inorganic species onto polymer surfaces. Furthermore, in order to prove that this procedure enables the deposition of specific chemical functionalities onto polymer surfaces that can be used to create chemically and structurally tailored surfaces, silicate films were deposited on previously silanated PAS bioactive glass composites. In vitro tests showed that the surface modified composite can enhance the rates of hydroxy-carbonate-apatite precipitation.

  18. Chemical modification of amino acids by atmospheric-pressure cold plasma in aqueous solution

    Science.gov (United States)

    Takai, Eisuke; Kitamura, Tsuyoshi; Kuwabara, Junpei; Ikawa, Satoshi; Yoshizawa, Shunsuke; Shiraki, Kentaro; Kawasaki, Hideya; Arakawa, Ryuichi; Kitano, Katsuhisa

    2014-07-01

    Plasma medicine is an attractive new research area, but the principles of plasma modification of biomolecules in aqueous solution remain elusive. In this study, we investigated the chemical effects of atmospheric-pressure cold plasma on 20 naturally occurring amino acids in aqueous solution. High-resolution mass spectrometry revealed that chemical modifications of 14 amino acids were observed after plasma treatment: (i) hydroxylation and nitration of aromatic rings in tyrosine, phenylalanine and tryptophan; (ii) sulfonation and disulfide linkage formation of thiol groups in cysteine; (iii) sulfoxidation of methionine and (iv) amidation and ring-opening of five-membered rings in histidine and proline. A competitive reaction experiment using 20 amino acids demonstrated that sulfur-containing and aromatic amino acids were preferentially decreased by the plasma treatment. These data provide fundamental information for elucidating the mechanism of protein inactivation for biomedical plasma applications.

  19. Site-directed Chemical Modification of Recombinant Human aFGF Mutant with Polyethylene Glycol

    Institute of Scientific and Technical Information of China (English)

    Qing ZHENG; Zhi Feng HUANG; Xiao Ping WU; Zhi Jian SU; Hua XU; Wen ZHAO; Ya Dong HUANG; Xiao Kun LI

    2005-01-01

    A new product PEGylated rhaFGF was obtained by site-directed chemical modification.When compared with unmodified rhaFGF, PEGylated rhaFGF showed comparable bioactivity and superior stability at 37℃ in mouse serum and the stronger resistant potency to trypsin. This was accompanied by a substantial decreasing immunogenicity. Site-specific PEGylation of rhaFGF may increase its therapeutic potency in humans.

  20. EFFECT OF CHEMICAL MODIFICATION TYPE ON PHYSICOCHEMICAL AND RHEOLOGICAL CHARACTERISTICS OF BANANA STARCH

    OpenAIRE

    D. Guerra-DellaValle; M. M. Sánchez-Rivera; P.B. Zamudio-Flores; G. Méndez-Montealvo; L.A. Bello-Pérez

    2009-01-01

    Isolation of non-conventional starches has increased in the last decade; chemical modification of these no conventional starches may produce starches with improved physicochemical and functional properties that are not available from commercial starches. Banana starch was acetylated and oxidized and the thermal, pasting and rheological characteristics were evaluated. The low carbonyl and carboxyl groups might be due to the starch source. The acetylated banana starch obtained had a low degree ...

  1. Chemical Modifications of Antisense Morpholino Oligomers Enhance Their Efficacy against Ebola Virus Infection

    Science.gov (United States)

    2009-05-01

    specific PMOs in infected cells and mice during lethal Ebola virus challenge. Members of the Filoviridae family of viruses , Ebola virus (EBOV) and Marburg ...American Society for Microbiology. All Rights Reserved. Chemical Modifications of Antisense Morpholino Oligomers Enhance Their Efficacy against Ebola Virus ...sequence is complementary to a region spanning the start codon of VP24 mRNA were protected against lethal Ebola virus challenge. In the present study, we

  2. Thermally reversible thermoset materials based on the chemical modification of alternating aliphatic polyketones

    OpenAIRE

    Araya Hermosilla, Rodrigo Andrés

    2016-01-01

    This thesis focused on the synthesis and characterization of different kinds of reversible thermosets and thermoset nanocomposite materials by using alternating aliphatic polyketone (PK) as raw material. Fundamental knowledge was generated regarding the molecular design of new polymers via chemical modification of PK with aliphatic and aromatic amine compounds. The resulting thermally reversible thermoset systems were investigated to outline the benefits for the synergistic cooperation betwee...

  3. FE-SEM COMPARATIVE STUDY ON SURFACE MODIFICATION OF WOOL FIBER AFTER DIFFERENT CHEMICAL TREATMENTS

    Directory of Open Access Journals (Sweden)

    BONET-ARACIL Marilés

    2016-05-01

    Full Text Available Wool surface comprehends numerous scales which are responsible of certain undesirable behavior of this fiber during its use and maintenance. One of the most significant issues is related to shrinkage, caused during washing, as a consequence of friction between the fibers. Chemical modification of wool is considered a useful option to avoid these kind of circumstances. During the last years, multiple alternatives for chemical modification of wool have been studied, comprising enzymes or acids amongst others. In this case of study, three different treatments were carried out in order to evaluate wool morphological appearance. The first treatment was an oxidative procedure, containing Basolan DC and sodium acetate as the main components. The second treatment was accomplished using Lanaperm VPO, a commercial finishing agent for wool fiber that claims to soften its surface. The third finishing process was performed employing Siligen FA, a commercial agent intended to act as an antimigrant for dye baths and also provide a smoother and regular surface. After said treatments, microphotographs of all treated and untreated fibers were taken so that a comparison between final appearance could be done. Analyzing results and conclusions, it can be stated that chemical modification of fiber does change its surface appearance and, consequently, its behaviour. Oxidation, Lanaperm, Siligen, wool cuticle, scales

  4. Altering the interfacial activation mechanism of a lipase by solid-phase selective chemical modification.

    Science.gov (United States)

    López-Gallego, Fernando; Abian, Olga; Guisán, Jose Manuel

    2012-09-04

    This study presents a combined protein immobilization, directed mutagenesis, and site-selective chemical modification approach, which was used to create a hyperactivated semisynthetic variant of BTL2. Various alkane chains were tethered at three different positions in order to mimic the lipase interfacial activation exogenously triggered by detergents. Optimum results were obtained when a dodecane chain was introduced at position 320 by solid-phase site-selective chemical modification. The resulting semisynthetic variant showed a 2.5-fold higher activity than the wild-type nonmodified variant in aqueous conditions. Remarkably, this is the maximum hyperactivation ever observed for BTL2 in the presence of detergents such as Triton X-100. We present evidence to suggest that the endogenous dodecane chain hyperactivates the enzyme in a similar fashion as an exogenous detergent molecule. In this way, we also observe a faster irreversible enzyme inhibition and an altered detergent sensitivity profile promoted by the site-selective chemical modification. These findings are also supported by fluorescence studies, which reveal that the structural conformation changes of the semisynthetic variant are different to those of the wild type, an effect that is more pronounced in the presence of detergent. Finally, the optimal immobilized semisynthetic variant was successfully applied to the selective synthesis of oxiran-2-yl butyrate. Significantly, this biocatalyst is 12-fold more efficient than the immobilized wild-type enzyme, producing the S-enantiomer with higher enantiospecificity (ee = 92%).

  5. 76 FR 49473 - Petition to Maximize Practical Utility of List 1 Chemicals Screened Through EPA's Endocrine...

    Science.gov (United States)

    2011-08-10

    ... AGENCY Petition to Maximize Practical Utility of List 1 Chemicals Screened Through EPA's Endocrine... decisions on data received in response to the test orders issued under the Endocrine Disruptor Screening...'' system, which means EPA will not know your identity or contact information unless you provide it in...

  6. SCREENING CHEMICALS FOR ESTROGEN RECEPTOR BIOACTIVITY USING A COMPUTATIONAL MODEL

    Science.gov (United States)

    The U.S. Environmental Protection Agency (EPA) is considering the use high-throughput and computational methods for regulatory applications in the Endocrine Disruptor Screening Program (EDSP). To use these new tools for regulatory decision making, computational methods must be a...

  7. Chemical microarray: a new tool for drug screening and discovery.

    Science.gov (United States)

    Ma, Haiching; Horiuchi, Kurumi Y

    2006-07-01

    HTS with microtiter plates has been the major tool used in the pharmaceutical industry to explore chemical diversity space and to identify active compounds and pharmacophores for specific biological targets. However, HTS faces a daunting challenge regarding the fast-growing numbers of drug targets arising from genomic and proteomic research, and large chemical libraries generated from high-throughput synthesis. There is an urgent need to find new ways to profile the activity of large numbers of chemicals against hundreds of biological targets in a fast, low-cost fashion. Chemical microarray can rise to this challenge because it has the capability of identifying and evaluating small molecules as potential therapeutic reagents. During the past few years, chemical microarray technology, with different surface chemistries and activation strategies, has generated many successes in the evaluation of chemical-protein interactions, enzyme activity inhibition, target identification, signal pathway elucidation and cell-based functional analysis. The success of chemical microarray technology will provide unprecedented possibilities and capabilities for parallel functional analysis of tremendous amounts of chemical compounds.

  8. Physico-chemical Modification of the Fibrous Filter Nozzles for Purification Processes of Water and Air

    Science.gov (United States)

    Bordunov, S. V.; Galtseva, O. V.; Natalinova, N. M.; Rogachev, A. A.; Zhang, Ruizhi

    2017-01-01

    A set of experiments to study physical and chemical modification of the surface of fibers is conducted to expand the area of their application for purification of water, gas and air (including that in conditions of space). The possibility of modification of filter nozzles in the process of fiber formation by particles of coal of BAU type, copper sulfide and silver chloride is experimentally shown. The fraction of the copper sulfide powder less than 50 microns in size was crushed in a spherical mill; it was deposited on fiber at air temperature of 50° C and powder consumption of 0.5 g/l of air. The resulting material contained 6–18 CuS particles per 1 cm of the fiber length. An effective bactericidal fibrous material can be produced using rather cheap material – CuS and relatively cheap natural compounds of sulphides and oxides of heavy metals.

  9. Chemical modification of coating of Pinus halepensis pollen by ozone exposure.

    Science.gov (United States)

    Naas, Oumsaad; Mendez, Maxence; Quijada, Melesio; Gosselin, Sylvie; Farah, Jinane; Choukri, Ali; Visez, Nicolas

    2016-07-01

    Pollen coating, located on the exine, includes an extractible lipid fraction. The modification of the pollen coating by air pollutants may have implications on the interactions of pollen with plant stigmas and human cells. Pinus halepensis pollen was exposed to ozone in vitro and the pollen coating was extracted with organic solvent and analyzed by GC-MS. Ozone has induced chemical changes in the coating as observed with an increase in dicarboxylic acids, short-chain fatty acids and aldehydes. 4-Hydroxybenzaldehyde was identified as the main reaction product and its formation was shown to occur both on native pollen and on defatted pollen. 4-Hydroxybenzaldehyde is very likely formed via the ozonolysis of acid coumaric-like monomers constitutive of the sporopollenin. Modification of pollen coating by air pollutants should be accounted for in further studies on effect of pollution on germination and on allergenicity.

  10. Highly luminescent mono- and multilayers of immobilized CdTe nanocrystals: controlling optical properties through post chemical surface modification.

    Science.gov (United States)

    Tsuruoka, Takaaki; Takahashi, Rena; Nakamura, Toshihiro; Fujii, Minoru; Akamatsu, Kensuke; Nawafune, Hidemi

    2008-04-14

    The significant fluorescence enhancement of immobilized CdTe nanocrystals through chemical surface modifications is described, enabling us to fabricate stable, highly luminescent thin films and patterns of nanocrystal mono- and mutilayers.

  11. FTIR spectroscopy of cysteine as a ready-to-use method for the investigation of plasma-induced chemical modifications of macromolecules

    Science.gov (United States)

    Kogelheide, Friederike; Kartaschew, Konstantin; Strack, Martin; Baldus, Sabrina; Metzler-Nolte, Nils; Havenith, Martina; Awakowicz, Peter; Stapelmann, Katharina; Lackmann, Jan-Wilm

    2016-03-01

    A rapid screening method for the investigation of plasma-induced chemical modifications was developed by analyzing cysteine using Fourier Transform Infrared (FTIR) spectroscopy. Cysteine is a key amino acid in proteins due to the presence of a thiol group which provides unique structural features by offering the possibility to form disulfide bonds. Its chemical composition makes cysteine a well-suited model for the investigation of plasma-induced modifications at three functional groups—the amino, the carboxyl and the thiol group—all highly abundant in proteins. FTIR spectroscopy is present in most physical laboratories and offers a fast way to assess changes in the chemical composition of cysteine substrates due to plasma treatment and to compare different treatment conditions or plasma sources with each other. Significant changes in the fingerprint spectra of cysteine samples treated with a dielectric barrier discharge (DBD) compared to untreated controls were observed using a FTIR spectrometer. The loss of the thiol signal and the simultaneous increase of bands originating from oxidized sulfur and nitrogen species indicate that the thiol group of cysteine is modified by reactive oxygen and nitrogen species during DBD treatment. Furthermore, other plasma-induced modifications, such as changes of the amino and carbonyl groups, could be observed. Complementary mass spectrometry measurements confirmed these results.

  12. Chemical modifications and bioconjugate reactions of nanomaterials for sensing, imaging, drug delivery and therapy.

    Science.gov (United States)

    Biju, Vasudevanpillai

    2014-02-07

    As prepared nanomaterials of metals, semiconductors, polymers and carbon often need surface modifications such as ligand exchange, and chemical and bioconjugate reactions for various biosensor, bioanalytical, bioimaging, drug delivery and therapeutic applications. Such surface modifications help us to control the physico-chemical, toxicological and pharmacological properties of nanomaterials. Furthermore, introduction of various reactive functional groups on the surface of nanomaterials allows us to conjugate a spectrum of contrast agents, antibodies, peptides, ligands, drugs and genes, and construct multifunctional and hybrid nanomaterials for the targeted imaging and treatment of cancers. This tutorial review is intended to provide an introduction to newcomers about how chemical and bioconjugate reactions transform the surface of nanomaterials such as silica nanoparticles, gold nanoparticles, gold quantum clusters, semiconductor quantum dots, carbon nanotubes, fullerene and graphene, and accordingly formulate them for applications such as biosensing, bioimaging, drug and gene delivery, chemotherapy, photodynamic therapy and photothermal therapy. Nonetheless, controversial reports and our growing concerns about toxicity and pharmacokinetics of nanomaterials suggest the need for not only rigorous in vivo experiments in animal models but also novel nanomaterials for practical applications in the clinical settings. Further reading of original and review articles cited herein is necessary to buildup in-depth knowledge about the chemistry, bioconjugate chemistry and biological applications of individual nanomaterials.

  13. CHEMICAL MODIFICATION AND CHARACTERIZATION OF PECTIN AS A POTENTIAL DRUG RELEASE RETARDANT

    Directory of Open Access Journals (Sweden)

    Harika Puppala Satya Krishna

    2011-02-01

    Full Text Available The present study deals with the chemical modification of pectin by acetylation of their free hydroxyl groups to yield high ester pectin and to evaluate its solubility and swelling behaviour along with the effect on the release pattern of the drug. Modified pectins were prepared by acetylation process using various strengths of 20%, 40% and 60% v/v acetyl chloride in ethanol. The prepared modified pectins were subjected to various physico-chemical characteristics like solubility, gelling studies, acid value, saponification value and ester value. FTIR studies were carried out to confirm the chemical modification of pectin. Matrix tablets of tramadol were formulated using various strengths of modified pectins in different concentrations and its impact on drug release was studied. All the formulated batches were subjected to weight variation, hardness, friability, drug content and the values obtained were within the acceptable range. The in-vitro drug release characteristics from the formulated tablets were compared with commercial sustained release tablet of tramadol. The optimized tablet formulation F4 sustained the drug release over a period of 8hours as comparable to the marketed product. Thus the synthesized modified pectin proved to be an ideal drug release retarding polymer.

  14. UV Spectral Analysis of the Chemical Modification and Photolysis of Acetylacetone Modified Alumina Aqueous Solution

    Institute of Scientific and Technical Information of China (English)

    Chengbin JING; Xiujian ZHAO; Haizheng TAO; Xina WANG; Aiyun LIU

    2004-01-01

    Acetylacetone was firstly introduced into the aqueous media with the presence of aluminum sec-butoxide and peptizator. It was confirmed that the UV (ultraviolet) absorption band of acetylacetone underwent 14 nm of red-shift due to the formation of the six-membered ring of the complex between alumina and acetylacetone in the aqueous solution. It was also found that the chemical modification can be dissociated by the UV irradiation with a wavelength shorter than 286 nm as a result of the excitation of π-π* transition in the complex.

  15. Largest Common Chemical Feature Subtree as a Virtual Screening Method

    DEFF Research Database (Denmark)

    Kristensen, Thomas Greve; Pedersen, Christian Storm; Thomsen, Rene

    We investigate the effectiveness of using a tree comparison based method to screen for drug candidates. Molecules are represented as trees in which ring systems are reduced to single nodes. These trees are compared to the tree of a selected known binder and the molecules are ranked according...... to the normalized size of their largest common subtree. The nodes of the molecular trees contains information about the atoms or ring systems they represent (e.g. charge and hydrogen donor/acceptor properties). In this way we can restrict which nodes are matched when calculating the size of the largest common...

  16. Statistically designed experiments to screen chemical mixtures for possible interactions

    NARCIS (Netherlands)

    Groten, J.P.; Tajima, O.; Feron, V.J.; Schoen, E.D.

    1998-01-01

    For the accurate analysis of possible interactive effects of chemicals in a defined mixture, statistical designs are necessary to develop clear and manageable experiments. For instance, factorial designs have been successfully used to detect two-factor interactions. Particularly useful for this purp

  17. Chemical modification of cotton fabrics for improving utilization of reactive dyes.

    Science.gov (United States)

    Fang, Long; Zhang, Xiaodong; Sun, Deshuai

    2013-01-02

    The cotton fabric was chemically modified with the acrylamide through Michael addition reaction and Hoffman degradation reaction. And the optimum chemical modification conditions were determined. The molecular structure of the modified cotton fabric was identified by Fourier transform infrared spectroscopy (FTIR). The structures of both the raw and modified cotton fabrics were investigated by X-ray diffraction and scanning electronic microscopy. The raw and modified cotton fabrics were dyed using commercial reactive dyes with vinyl-sulfone groups. The results showed that the total dye utilization of modified cotton fabrics in the salt-free dyeing was higher than that of raw cotton fabrics in the conventional dyeing. And the color fastness properties and tear strength of modified fabrics were both satisfactory.

  18. Cell adhesive and antifouling polyvinyl chloride surfaces via wet chemical modification.

    Science.gov (United States)

    Gabriel, Matthias; Strand, Dennis; Vahl, Christian-Friedrich

    2012-09-01

    Polyvinyl chloride (PVC) is one of the most frequently used polymers for the manufacturing of medical devices. Limitations for its usage are based upon unfavorable surface properties of the polymer including its hydrophobicity and lack of functionalities in order to increase its versatility. To address this issue, wet chemical modification of PVC was performed through surface amination using the bifunctional compound ethylene diamine. The reaction was conducted in order to achieve maximum surface amination while leaving the bulk material unaffected. The initial activation step was characterized by means of various methods including contact angle measurements, colorimetric amine quantification, infrared spectroscopy, and gel permeation chromatography. Depth profiles were obtained by a confocal microscopic method using fluorescence labeling. Exclusive surface modification was thus confirmed. To demonstrate biological applications of the presented technique, two examples were chosen: The covalent immobilization of the cell adhesive Asp-Gly-Asp-Ser-peptide (RGD) onto PVC samples yielded a surface that strongly supported cellular adhesion and proliferation of fibroblasts. In contrast, the decoration of PVC with the hydrophilic polymer polyethylene glycol prevented cellular adhesion to a large extent. The impact of these modifications was demonstrated by cell culture experiments.

  19. Chemical Modifications of Cassava Peel as Adsorbent Material for Metals Ions from Wastewater

    Directory of Open Access Journals (Sweden)

    Daniel Schwantes

    2016-01-01

    Full Text Available Residues from the processing of cassava roots (Manihot esculenta Crantz, or cassava peels, are evaluated as chemically modified adsorbents with H2O2, H2SO4, and NaOH, in the removal of metal ions Cd(II, Pb(II, and Cr(III from contaminated water. Modified adsorbents were chemically characterized for their chemical composition and pHPZC (point of zero charge, while adsorption tests determined the best conditions of pH, adsorbent mass, and contact time between adsorbent and adsorbate in the process of removal of the metal ions. Isotherms obtained from the preliminary results were linearized by Langmuir’s and Freudlich’s models. The thermodynamic parameters, such as ΔH, ΔG, and ΔS, were also evaluated. The modifying solutions proposed were effective in the modification of adsorbents and resulted in high capacity sorption materials. Equilibrium time between adsorbent and adsorbate for the solutions contaminated with metals is about 40 minutes. The Langmuir model adjusted to most results, indicating monolayers adsorption of Cd(II, Pb(II, and Cr(III. The values obtained for Langmuir Qm show a higher adsorption capacity caused by chemical modifications, with values such as 19.54 mg Cd(II per g of M. NaOH, 42.46 mg of Pb(II per g of M. NaOH, and 43.97 mg of Cr(III per g of M H2O2. Results showed that modified cassava peels are excellent adsorbent, renewable, high availability, and low-cost materials and a feasible alternative in the removal of metals in industries.

  20. Hierarchical dose-response modeling for high-throughput toxicity screening of environmental chemicals.

    Science.gov (United States)

    Wilson, Ander; Reif, David M; Reich, Brian J

    2014-03-01

    High-throughput screening (HTS) of environmental chemicals is used to identify chemicals with high potential for adverse human health and environmental effects from among the thousands of untested chemicals. Predicting physiologically relevant activity with HTS data requires estimating the response of a large number of chemicals across a battery of screening assays based on sparse dose-response data for each chemical-assay combination. Many standard dose-response methods are inadequate because they treat each curve separately and under-perform when there are as few as 6-10 observations per curve. We propose a semiparametric Bayesian model that borrows strength across chemicals and assays. Our method directly parametrizes the efficacy and potency of the chemicals as well as the probability of response. We use the ToxCast data from the U.S. Environmental Protection Agency (EPA) as motivation. We demonstrate that our hierarchical method provides more accurate estimates of the probability of response, efficacy, and potency than separate curve estimation in a simulation study. We use our semiparametric method to compare the efficacy of chemicals in the ToxCast data to well-characterized reference chemicals on estrogen receptor α (ERα) and peroxisome proliferator-activated receptor γ (PPARγ) assays, then estimate the probability that other chemicals are active at lower concentrations than the reference chemicals.

  1. Engineering specific chemical modification sites into a collagen-like protein from Streptococcus pyogenes.

    Science.gov (United States)

    Stoichevska, Violet; Peng, Yong Y; Vashi, Aditya V; Werkmeister, Jerome A; Dumsday, Geoff J; Ramshaw, John A M

    2017-03-01

    Recombinant bacterial collagens provide a new opportunity for safe biomedical materials. They are readily expressed in Escherichia coli in good yield and can be readily purified by simple approaches. However, recombinant proteins are limited in that direct secondary modification during expression is generally not easily achieved. Thus, inclusion of unusual amino acids, cyclic peptides, sugars, lipids, and other complex functions generally needs to be achieved chemically after synthesis and extraction. In the present study, we have illustrated that bacterial collagens that have had their sequences modified to include cysteine residue(s), which are not normally present in bacterial collagen-like sequences, enable a range of specific chemical modification reactions to be produced. Various model reactions were shown to be effective for modifying the collagens. The ability to include alkyne (or azide) functions allows the extensive range of substitutions that are available via "click" chemistry to be accessed. When bifunctional reagents were used, some crosslinking occurred to give higher molecular weight polymeric proteins, but gels were not formed. © 2016 Wiley Periodicals, Inc. J Biomed Mater Res Part A: 105A: 806-813, 2017.

  2. Chemical modification of glycerinated stalks shows tyrosine residues essential for spasmoneme contraction of Vorticella sp.

    Science.gov (United States)

    Fang, Jie; Zhang, Bei; Chen, Ning; Asai, Hiroshi

    2004-05-01

    Chemical modification of glycerinated stalks of Vorticella with TNM is used to investigate the role of tyrosine residues in the Ca(2+)-induced contraction of the spasmoneme. Tetranitromethane (TNM) is often employed as a specific reagent for the nitration of tyrosine residues in a protein at neutral and slightly alkaline pHs although TNM can also oxidize cysteine residues in the acidic and neutral pH range. Prior incubation with Ca(2+) of stalks to be treated with TNM can protect the spasmoneme from irreversible denaturation. On the other hand, TNM treatment in the absence of free Ca(2+) causes an irreversible denaturation of the spasmoneme. It was revealed by us that an isolated Ca(2+)-binding protein called spasmin could not bind with Ca(2+) after TNM treatment, even if the treatment was performed in the presence of Ca(2+). In an additional experiment, we confirmed that the chemical modification of cysteine residues in the spasmoneme with N-7-dimethyl-amino-4methyl- coumarinyl- maleimide (DACM) has no effect on the contractibility. These results suggest that tyrosine residues in spasmin are essential for spasmoneme contraction and are protected from TNM in the presence of Ca(2+) when spasmin binds with its receptor protein in the spasmoneme.

  3. Physico-chemical modifications of conjugated linoleic acid for ruminal protection and oxidative stability

    Directory of Open Access Journals (Sweden)

    Choi Yun-Jaie

    2008-06-01

    Full Text Available Abstract Conjugated linoleic acid (CLA is a mixture of positional and geometric isomers of octadecadienoic acid [linoleic acid (LA, 18:2n-6]. Although ruminant milk and meat products represent the largest natural source of CLA and therefore, their concentration in ruminant lipids are of interest to human health, chemical or physical modifications of CLA should be needed as a means to enhance oxidative stability, to improve post-ruminal bioavailability, and to increase the clinical application. In fact, CLA are rapidly decomposed to form furan fatty acids when its are oxidized in air, and the effectiveness of dietary supplements of CLA may be related to the extent that their metabolisms by rumen bacteria are avoided. For these reasons, many scientists have examined the effect of manufacturing and protection on the stability of CLA in ruminants and food products. In this review, physico-chemical modifications of CLA for ruminal protection such as calcium salt (Ca, formaldehyde protection (FP, lipid encapsulation (LE, and amide linkage (AL, and for oxidative stability such as green tea catechin (GTC, cyclodextrin (CD, arginine (Arg, amylase, and PEGylation are proposed.

  4. Physico-chemical modifications of conjugated linoleic acid for ruminal protection and oxidative stability.

    Science.gov (United States)

    Moon, Hyun-Seuk; Lee, Hong-Gu; Chung, Chung-Soo; Choi, Yun-Jaie; Cho, Chong-Su

    2008-06-01

    Conjugated linoleic acid (CLA) is a mixture of positional and geometric isomers of octadecadienoic acid [linoleic acid (LA), 18:2n-6]. Although ruminant milk and meat products represent the largest natural source of CLA and therefore, their concentration in ruminant lipids are of interest to human health, chemical or physical modifications of CLA should be needed as a means to enhance oxidative stability, to improve post-ruminal bioavailability, and to increase the clinical application. In fact, CLA are rapidly decomposed to form furan fatty acids when its are oxidized in air, and the effectiveness of dietary supplements of CLA may be related to the extent that their metabolisms by rumen bacteria are avoided. For these reasons, many scientists have examined the effect of manufacturing and protection on the stability of CLA in ruminants and food products. In this review, physico-chemical modifications of CLA for ruminal protection such as calcium salt (Ca), formaldehyde protection (FP), lipid encapsulation (LE), and amide linkage (AL), and for oxidative stability such as green tea catechin (GTC), cyclodextrin (CD), arginine (Arg), amylase, and PEGylation are proposed.

  5. Recent Progress in Chemical Modifications of Chlorophylls and Bacteriochlorophylls for the Applications in Photodynamic Therapy.

    Science.gov (United States)

    Staron, Jakub; Boron, Bożena; Karcz, Dariusz; Szczygieł, Małgorzata; Fiedor, Leszek

    2015-01-01

    Since photodynamic therapy emerged as a promising cancer treatment, the development of photosensitizers has gained great interest. In this context, the photosynthetic pigments, chlorophylls and bacteriochlorophylls, as excellent natural photosensitizers, attracted much attention. In effect, several (bacterio) chlorophyll-based phototherapeutic agents have been developed and (or are about to) enter the clinics. The aim of this review article is to give a survey of the advances in the synthetic chemistry of these pigments which have been made over the last decade, and which are pertinent to the application of their derivatives as photosensitizers for photodynamic therapy (PDT). The review focuses on the synthetic strategies undertaken to obtain novel derivatives of (bacterio)chlorophylls with both enhanced photosensitizing and tumorlocalizing properties, and also improved photo- and chemical stability. These include modifications of the C- 17-ester moiety, the isocyclic ring, the central binding pocket, and the derivatization of peripheral functionalities at the C-3 and C-7 positions with carbohydrate-, peptide-, and nanoparticle moieties or other residues. The effects of these modifications on essential features of the pigments are discussed, such as the efficiency of reactive oxygen species generation, photostability, phototoxicity and interactions with living organisms. The review is divided into several sections. In the first part, the principles of PDT and photosensitizer action are briefly described. Then the relevant photophysical features of (bacterio)chlorophylls and earlier approaches to their modification are summarized. Next, a more detailed overview of the progress in synthetic methods is given, followed by a discussion of the effects of these modifications on the photophysics of the pigments and on their biological activity.

  6. Genome-wide genetic screening with chemically mutagenized haploid embryonic stem cells

    OpenAIRE

    Forment, Josep V.; Herzog, Mareike; Coates, Julia; Konopka, Tomasz; Gapp, Bianca V.; Nijman, Sebastian M.; Adams, David J; Keane, Thomas M.; Jackson, Stephen P.

    2016-01-01

    This is the author accepted manuscript. In model organisms, classical genetic screening via random mutagenesis provides key insights into the molecular bases of genetic interactions, helping to define synthetic lethality, synthetic viability and drug-resistance mechanisms. The limited genetic tractability of diploid mammalian cells, however, precludes this approach. Here, we demonstrate the feasibility of classical genetic screening in mammalian systems by using haploid cells, chemical mut...

  7. Influence of Chemical Surface Modification of Woven Fabrics on Ballistic and Stab Protection of Multilayer Packets

    Directory of Open Access Journals (Sweden)

    Diana GRINEVIČIŪTĖ

    2014-06-01

    Full Text Available In order to achieve enhanced protective and wear (flexibility, less bulkiness properties of ballistic and stab protecting panels the investigation of chemical surface modification of woven p-aramid fabrics was performed applying different chemical composition shear thickening fluid (STF which improves friction inside fabric structure. For the chemical treatment silicic acid and acrylic dispersion water solutions were used and influence of their different concentrations on panels’ protective properties were investigated. Results of ballistic tests of multilayer protective panel have revealed that shear thickening effect was negligible when shooting at high energy range (E > 440 J. Determination of stab resistance of p-aramid panels has shown that different chemical composition of STFs had different influence on protective properties of the panels. Application of low concentrations of silicic acid determined higher stab resistance values comparing to higher concentrations of acrylic dispersion water solutions. At this stage of research stab tests results as ballistic ones determined that STF application for multilayer p-aramid fabrics protective panels is more efficient at low strike energy levels. DOI: http://dx.doi.org/10.5755/j01.ms.20.2.3138

  8. Modifying culture conditions in chemical library screening identifies alternative inhibitors of mycobacteria.

    Science.gov (United States)

    Miller, Christopher H; Nisa, Shahista; Dempsey, Sandi; Jack, Cameron; O'Toole, Ronan

    2009-12-01

    In this study, application of a dual absorbance/fluorescence assay to a chemical library screen identified several previously unknown inhibitors of mycobacteria. In addition, growth conditions had a significant effect on the activity profile of the library. Some inhibitors such as Se-methylselenocysteine were detected only when screening was performed under nutrient-limited culture conditions as opposed to nutrient-rich culture conditions. We propose that multiple culture condition library screening is required for complete inhibitory profiling and for maximal antimycobacterial compound detection.

  9. Novel Data Mining Methods for Virtual Screening of Biological Active Chemical Compounds

    KAUST Repository

    Soufan, Othman M.

    2016-11-23

    Drug discovery is a process that takes many years and hundreds of millions of dollars to reveal a confident conclusion about a specific treatment. Part of this sophisticated process is based on preliminary investigations to suggest a set of chemical compounds as candidate drugs for the treatment. Computational resources have been playing a significant role in this part through a step known as virtual screening. From a data mining perspective, availability of rich data resources is key in training prediction models. Yet, the difficulties imposed by big expansion in data and its dimensionality are inevitable. In this thesis, I address the main challenges that come when data mining techniques are used for virtual screening. In order to achieve an efficient virtual screening using data mining, I start by addressing the problem of feature selection and provide analysis of best ways to describe a chemical compound for an enhanced screening performance. High-throughput screening (HTS) assays data used for virtual screening are characterized by a great class imbalance. To handle this problem of class imbalance, I suggest using a novel algorithm called DRAMOTE to narrow down promising candidate chemicals aimed at interaction with specific molecular targets before they are experimentally evaluated. Existing works are mostly proposed for small-scale virtual screening based on making use of few thousands of interactions. Thus, I propose enabling large-scale (or big) virtual screening through learning millions of interaction while exploiting any relevant dependency for a better accuracy. A novel solution called DRABAL that incorporates structure learning of a Bayesian Network as a step to model dependency between the HTS assays, is showed to achieve significant improvements over existing state-of-the-art approaches.

  10. Physical and chemical basics of modification of poly(vinyl chloride) by means of polyisocyanate

    Science.gov (United States)

    Islamov, Anvar; Fakhrutdinova, Venera; Abdrakhmanova, Lyailya

    2016-01-01

    This research presents data relating to polyvinyl chloride (PVC) modification by means of reactive oligomer and measures technological, physical and mechanical properties of the modified composites. Polyisocyanate (PIC) has been chosen as the modifying reactive oligomer. It has been shown that insertion of the oligomer has a double effect on PVC. Primarily, PIC produces a plasticizing effect on PVC and in particular leads to an increase in thermal stability and melt flow index at the stage of processing. In addition, the molded PVC composites possess higher strength properties and lower deformability when exposed to temperature because of chemical transformations of PIC in polymer matrix and, as the result, the formation of cross-linked systems takes place. In this case, semi-interpenetrating structures are formed based on cross-linked products of PIC chemical transformations homogeneously distributed in the PVC matrix. It has been determined by means of IR-spectroscopy that the basic products of PIC curing are compounds with urea and biuret groups which leads to modifying effect on PVC especially: increase in strength, thermal and mechanical properties, and chemical resistance.

  11. Chemical modification and organelle-specific localization of orlistat-like natural-product-based probes.

    Science.gov (United States)

    Yang, Peng-Yu; Liu, Kai; Zhang, Chongjing; Chen, Grace Y J; Shen, Yuan; Ngai, Mun Hong; Lear, Martin J; Yao, Shao Q

    2011-10-04

    Orlistat, also known as tetrahydrolipstatin (THL), is an FDA-approved anti-obesity drug with potential anti-cancer activity. Previously, we developed a chemical proteomic approach, based on the Orlistat-like probe (1a) for large-scale identification of unknown cellular targets of Orlistat in human hepatocytes. In this article, we report the chemical synthesis and biological evaluation of an expanded set of Orlistat-like compounds, with the intention to further dissect and manipulate potential cellular targets of Orlistat. In doing so, we carried out proteome-wide activity-based profiling and large-scale pull-down/LCMS analysis of these compounds in live HepG2 cells, and successfully identified many putative cellular targets for Orlistat and its structural analogues. By qualitatively assessing the spectra counts of potential protein hits against each of the seventeen Orlistat analogues, we obtained both common and unique targets of these probes. Our results revealed that subtle structural modifications of Orlistat led to noticeable changes in both the cellular potency and target profiles of the drug. In order to further improve the cellular activity of Orlistat, we successfully applied the well-established AGT/SNAP-tag technology to our cell-permeable, benzylguanine (BG)-containing Orlistat variant (4). We showed that the drug could be delivered and effectively retained in different sub-cellular organelles of living cells. This strategy may provide a general and highly effective chemical tool for the potential sub-cellular targeting of small molecule drugs.

  12. Screening of perfluorinated chemicals (PFCs) in various aquatic organisms

    Energy Technology Data Exchange (ETDEWEB)

    Fernandez-Sanjuan, Maria; Meyer, Johan; Damasio, Joana; Faria, Melissa; Barata, Carlos; Lacorte, Silvia [IDAEA-CSIC, Department of Environmental Chemistry, Barcelona (Spain)

    2010-10-15

    The aim of this study was to evaluate the occurrence of five perfluorinated chemicals (perfluorooctane sulfonic acid (PFOS), perfluorooctanoic acid (PFOA), perfluorononanoic acid (PFNA), perfluorohexane sulfonic acid (PFHxS), and perfluorobutane sulfonic acid) in aquatic organisms dwelling in either freshwater or marine ecosystems. Organisms selected were insect larvae, oysters, zebra mussels, sardines, and crabs, which are widespread in the environment and may represent potential bioindicators of exposure to PFCs. The study comprises the optimization of a solid-liquid extraction method and determination by high-performance liquid chromatography coupled to tandem mass spectrometry. Using spiked zebra mussels at 10 and 100 ng/g level, the method developed provided recoveries of 96% and 122%, and 82% to 116%, respectively, and a limit of detection between 0.07 and 0.22 ng/g ww. The method was highly sensitivity and robust to determine PFC compounds in a wide array of biological matrices, and no matrix interferents nor blank contamination was observed. Among organisms studied, none of the bivalves accumulated PFCs, and contrarily, insect larvae, followed by fish and crabs contained levels ranging from 0.23 to 144 ng/g ww of PFOS, from 0.14 to 4.3 ng/g ww of PFOA, and traces of PFNA and PFHxS. Assessment of the potential use of aquatic organisms for biomonitoring studies is further discussed. (orig.)

  13. Chemical Modification: an Effective Way of Avoiding the Collapse of SWNTs on Al Surface Revealed by Molecular Dynamics Simulations

    DEFF Research Database (Denmark)

    Xie, J.; Xue, Q. Z.; Yan, K. Y.

    2009-01-01

    The rapid collapse of intrinsic single-walled carbon nanotube (SWNT) on the aluminum surface is observed using molecular dynamics simulation. The collapsing threshold is similar to 10 angstrom, and the length has no influence on its collapse. Furthermore, we report that the structural stability...... of cylindrical SWNTs oil the aluminum surface can be improved through the surface modification method. The stability of SWNTs call be enhanced by increasing the modification coverage. When the modification coverage exceeds 3.3% and 3.8% coverage, respectively, both amidogen- and carboxyl-modified SWNTs can...... basically maintain the cylindrical structure in our described systems. The results also show that, to avoid SWNTs collapse by chemical modification, the longer and larger SWNTs are, the more modification coverage SWNTs require. and vice versa. Our method allows potentially used modified SWNTs...

  14. Surface modification of poly(ethylene terephthalate) fabric via photo-chemical reaction of dimethylaminopropyl methacrylamide

    Science.gov (United States)

    Mohamed, Nasser H.; Bahners, Thomas; Wego, Andreas; Gutmann, Jochen S.; Ulbricht, Mathias

    2012-10-01

    Photo-chemical reactions and surface modifications of poly(ethylene terephthalate) (PET) fabrics with the monomer dimethylaminopropyl methacrylamide (DMAPMA) and benzophenone (BP) as photo-initiator using a broad-band UV lamp source were investigated. The tertiary amino groups of the grafted poly(DMAPMA) chains were subsequently quaternized with alkyl bromides of different chain lengths to establish antibacterial activity. The surface composition, structure and morphology of modified PET fabrics were characterized by Fourier transform infrared spectroscopy (FTIR/ATR), X-ray photoelectron spectroscopy (XPS) and scanning electron microscopy (SEM). To evaluate the amount of quaternary and tertiary ammonium groups on the modified surface, PET was dyed with an acid dye which binds to the ammonium groups. Therefore, the color depth is a direct indicator of the amount of ammonium groups. The resulting antibacterial activity of the modified PET fabrics was tested with Escherichia coli. The results of all experiments show that a photochemical modification of PET is possible using DMAPMA, benzophenone and UV light. Also, the quaternization of tertiary amino groups as well as the increase in antibacterial activity of the modified PET by the established quaternary ammonium groups were successful.

  15. Nanolithography and nanochemistry: probe-related patterning techniques and chemical modification for nanometer-sized devices.

    Science.gov (United States)

    Wouters, Daan; Schubert, Ulrich S

    2004-05-01

    The size regime for devices produced by photolithographic techniques is limited. Therefore, other patterning techniques have been intensively studied to create smaller structures. Scanning-probe-based patterning techniques, such as dip-pen lithography, local force-induced patterning, and local-probe oxidation-based techniques are highly promising because of their relative ease and widespread availability. The latter of these is especially interesting because of the possibility of producing nanopatterns for a broad range of chemical and physical modification and functionalization processes; both the production of nanometer-sized electronic devices and the formation of devices involving (bio)molecular recognition and sensor applications is possible. This Review highlights the development of various scanning probe systems and the possibilities of local oxidation methods, as well as giving an overview of state-of-the-art nanometer-sized devices, and a view of future development.

  16. Enhancing the properties of wood through chemical modification with palmitoyl chloride

    Science.gov (United States)

    Prakash, Gowdra K.; Mahadevan, Kittappa M.

    2008-01-01

    Hevea brassiliensis (rubber wood) was esterified with palmitoyl chloride, prepared from the reaction of palmitic acid with thionyl chloride. The weight gain of the wood increased with increasing reaction time and temperature, the esterified wood were evaluated for their photostability and dimensional stability. Fourier transform infrared spectroscopy (FTIR), solid-state cross-polarization/magic angle spinning 13C nuclear magnetic resonance spectroscopy (CP/MAS 13C NMR) were used to elucidate the characteristics of wood after esterification. The dimensional stability and photostability of the wood was improved by esterification. This is an important observation since chemical modification of wood with fatty acid chlorides has been found to induce thermo-plasticity into wood.

  17. Basic and Reactive Dyes Sorption Enhancement of Rice Hull through Chemical Modification

    Directory of Open Access Journals (Sweden)

    Siew-Teng Ong

    2010-01-01

    Full Text Available Problem statement: Many studies have been conducted on the removal of either anionic or cationic dyes. However, as a mixture of dyes does commonly exist together in wastewater, therefore it is of great interest to have a material that can remove both types of dyes. Approach: To prepare an inexpensive and efficient sorbent by chemically modifying rice hull for the removal of both basic and reactive dyes. Different chemical modifications were performed on rice hull and a comparison study on the uptake of dyes was carried out. Optimization study was carried out on most promising modified rice hull. Surface morphology of modified rice hull was examined and the functional groups present were determined using FTIR. Results: From the results, it appeared that by using EDA modified rice hull, an appreciable amount of both dyes could be sorbed. Varying the EDA/NRH ratios and heating temperatures affected the uptake of BB3 and RO16. The investigated sorbents were non-porous materials, due to the absence of pores and cavities. Sorption-desorption study showed that a complete recovery of BB3 can be obtained using high concentrations of H2SO4 and HCl but the desorption experiments of RO16 using NH3 and NaOH were not successful. Conclusion: The modification of rice hull with EDA under the optimum conditions (in a ratio of 1.00 g of NRH to 0.02 mole of EDA in a well stirred water bath at 80°C for 2 h resulted in the formation of a sorbent (MRH that could be used successfully to remove Both Basic (BB3 and Reactive dyes (RO16.

  18. Data-driven prioritization of chemicals for various water types using suspect screening LC-HRMS

    NARCIS (Netherlands)

    Sjerps, Rosa M.A.; Vughs, Dennis; van Leerdam, Jan A.; ter Laak, Thomas L.; van Wezel, Annemarie P.

    2016-01-01

    For the prioritization of more than 5200 anthropogenic chemicals authorized on the European market, we use a large scale liquid chromatography-high resolution mass spectrometry (LC-HRMS) suspect screening study. The prioritization is based on occurrence in 151 water samples including effluent, surfa

  19. PLASMA PROTEIN PROFILING AS A HIGH THROUGHPUT TOOL FOR CHEMICAL SCREENING USING A SMALL FISH MODEL

    Science.gov (United States)

    Hudson, R. Tod, Michael J. Hemmer, Kimberly A. Salinas, Sherry S. Wilkinson, James Watts, James T. Winstead, Peggy S. Harris, Amy Kirkpatrick and Calvin C. Walker. In press. Plasma Protein Profiling as a High Throughput Tool for Chemical Screening Using a Small Fish Model (Abstra...

  20. Studies on the chemical modification of goat liver cystatin and the effect on its anti-papain inhibitory activity.

    Science.gov (United States)

    Shah, Aaliya; Aatif, Mohammad; Priyadarshini, Medha; Khan, Mohd Shahnawaz; Amin, Fakhra; Bano, Bilqees

    2012-11-01

    Goat liver cystatin was subjected to various chemical modifications in order to ascertain the amino acid residues responsible for its structural and functional integrity. Modification of tryptophan by HNBB led to the complete inactivation of the protein. The inactivation was also accompanied by the complete loss of tryptophan fluorescence at 340 nm. The reaction of liver cystatin with HNBB yielded a characteristic decrease in absorbance at 280 nm. Acetylation of the amino groups of liver cystatin was carried out in the presence of acetic anhydride. The acetylated cystatin showed a decrease in fluorescence intensity at 335 nm which could be attributed to the modification of tyrosine residue due to side reaction.

  1. Development of a consumer product ingredient database for chemical exposure screening and prioritization.

    Science.gov (United States)

    Goldsmith, M-R; Grulke, C M; Brooks, R D; Transue, T R; Tan, Y M; Frame, A; Egeghy, P P; Edwards, R; Chang, D T; Tornero-Velez, R; Isaacs, K; Wang, A; Johnson, J; Holm, K; Reich, M; Mitchell, J; Vallero, D A; Phillips, L; Phillips, M; Wambaugh, J F; Judson, R S; Buckley, T J; Dary, C C

    2014-03-01

    Consumer products are a primary source of chemical exposures, yet little structured information is available on the chemical ingredients of these products and the concentrations at which ingredients are present. To address this data gap, we created a database of chemicals in consumer products using product Material Safety Data Sheets (MSDSs) publicly provided by a large retailer. The resulting database represents 1797 unique chemicals mapped to 8921 consumer products and a hierarchy of 353 consumer product "use categories" within a total of 15 top-level categories. We examine the utility of this database and discuss ways in which it will support (i) exposure screening and prioritization, (ii) generic or framework formulations for several indoor/consumer product exposure modeling initiatives, (iii) candidate chemical selection for monitoring near field exposure from proximal sources, and (iv) as activity tracers or ubiquitous exposure sources using "chemical space" map analyses. Chemicals present at high concentrations and across multiple consumer products and use categories that hold high exposure potential are identified. Our database is publicly available to serve regulators, retailers, manufacturers, and the public for predictive screening of chemicals in new and existing consumer products on the basis of exposure and risk.

  2. Improved exposure estimation in soil screening and clean-up criteria for volatile organic chemicals.

    Science.gov (United States)

    DeVaull, George E

    2017-02-18

    Soil clean-up criteria define acceptable concentrations of organic chemical constituents for exposed humans. These criteria sum the estimated soil exposure over multiple pathways. Assumptions for ingestion, dermal contact, and dust exposure generally presume a chemical persists in surface soils at a constant concentration level for the entire exposure duration. For volatile chemicals this is an unrealistic assumption. A calculation method is presented for surficial soil criteria which include volatile depletion of chemical for these uptake pathways. The depletion estimates compare favorably with measured concentration profiles and with field measurements of soil concentration. Corresponding volatilization estimates compare favorably with measured data for a wide range of volatile and semi-volatile chemicals, including instances with and without the presence of a mixed-chemical residual phase. Selected examples show application of the revised factors in estimating screening levels for benzene in surficial soils. This article is protected by copyright. All rights reserved.

  3. The effects of high electronic energy loss on the chemical modification of polyimide

    CERN Document Server

    SunYouMei; Jin Yun Fan; Liu Chang Long; LiuJie; Wang Zhi Guang; Zhang Qi; Zhu Zhi Yong

    2002-01-01

    In order to observe the role of electronic energy loss (dE/dX) sub e on chemical modification of polyimide (PI), the multi-layer stacks (corresponding to different dE/dX) were irradiated by different swift heavy ions (1.37 GeV Ar sup 4 sup 0 , 1.98 GeV Kr sup 8 sup 4 , 1.755 GeV Xe sup 1 sup 3 sup 6 and 2.636 GeV U sup 2 sup 3 sup 8) under vacuum and room temperature. The chemical changes of modified PI films were studied by Fourier transform infrared (FTIR) and ultraviolet/visible (UV/Vis) absorption spectroscopy. The degradation of PI was investigated in the fluence range from 1x10 sup 1 sup 0 to 5.5x10 sup 1 sup 2 ions/cm sup 2 and different electronic energy loss from 0.77 to 11.5 keV/nm. The FTIR results show the absorbance of the typical function group decrease exponentially as a function of fluence. The alkyne end group was found after irradiation and its formation radii were 5.6 and 5.9 nm corresponding to 8.8 and 11.5 keV/nm Xe irradiation respectively. UV/Vis analysis indicates the radiation induced...

  4. Surface chemical modification of zeolites and their catalytic performance for naphthalene alkylation

    Institute of Scientific and Technical Information of China (English)

    张铭金; 郑安民; 邓风; 岳勇; 叶朝辉

    2003-01-01

    Zeolitesβ, Y and mordenite are modified with organic and inorganic cupric salts using a liquid phase deposit method, and their catalytic performance and the dispersion states of copper on the zeolites are characterized by using naphthalene isopropylation reaction and 129Xe NMR, respectively. The experimental results indicate that naphthalene conversion on the catalysts decreases in the order of HY>Hβ>HMCM-22>HM. The performance of the zeolites has been largely improved after the modification. Naphthalene conversion rate reaches 97% and 60%, andβ,β′-selectivity 66% and 70% for CuHY and CuH?, respectively. Metal surfactants, such as hexanoic and octanoic copper, play a positive role in modifying the external surface and pore structure of zeolitesβ and Y. 129Xe NMR results demonstrate that the two types of the pore channels in CuHβ are unimpeded for xenon atoms, and there is a fast chemical exchange between two xenon atoms located in different adsorption sites; Cu2+ ion is a strong adsorption site for xenon atoms and it is a strong active center as well; Cu2+ and Cu+ ions coexist in channels of zeolites, which are in agreement with the conclusions from ab initio quantum chemical calculations.

  5. Identification of previously unrecognized antiestrogenic chemicals using a novel virtual screening approach.

    Science.gov (United States)

    Wang, Ching Y; Ai, Ni; Arora, Sonia; Erenrich, Eric; Nagarajan, Karthigeyan; Zauhar, Randy; Young, Douglas; Welsh, William J

    2006-12-01

    The physiological roles of estrogen in sexual differentiation and development, female and male reproductive processes, and bone health are complex and diverse. Numerous natural and synthetic chemical compounds, commonly known as endocrine disrupting chemicals (EDCs), have been shown to alter the physiological effects of estrogen in humans and wildlife. As such, these EDCs may cause unanticipated and even undesirable effects. Large-scale in vitro and in vivo screening of chemicals to assess their estrogenic activity would demand a prodigious investment of time, labor, and money and would require animal testing on an unprecedented scale. Approaches in silico are increasingly recognized as playing a vital role in screening and prioritizing chemicals to extend limited resources available for experimental testing. Here, we evaluated a multistep procedure that is suitable for in silico (virtual) screening of large chemical databases to identify compounds exhibiting estrogenic activity. This procedure incorporates Shape Signatures, a novel computational tool that rapidly compares molecules on the basis of similarity in shape, polarity, and other bio-relevant properties. Using 4-hydroxy tamoxifen (4-OH TAM) and diethylstilbestrol (DES) as input queries, we employed this scheme to search a sample database of approximately 200,000 commercially available organic chemicals for matches (hits). Of the eight compounds identified computationally as potentially (anti)estrogenic, biological evaluation confirmed two as heretofore unknown estrogen antagonists. Subsequent radioligand binding assays confirmed that two of these three compounds exhibit antiestrogenic activities comparable to 4-OH TAM. Molecular modeling studies of these ligands docked inside the binding pocket of estrogen receptor alpha (ERalpha) elucidated key ligand-receptor interactions that corroborate these experimental findings. The present study demonstrates the utility of our computational scheme for this and

  6. Chemical compatibility screening results of plastic packaging to mixed waste simulants

    Energy Technology Data Exchange (ETDEWEB)

    Nigrey, P.J.; Dickens, T.G.

    1995-12-01

    We have developed a chemical compatibility program for evaluating transportation packaging components for transporting mixed waste forms. We have performed the first phase of this experimental program to determine the effects of simulant mixed wastes on packaging materials. This effort involved the screening of 10 plastic materials in four liquid mixed waste simulants. The testing protocol involved exposing the respective materials to {approximately}3 kGy of gamma radiation followed by 14 day exposures to the waste simulants of 60 C. The seal materials or rubbers were tested using VTR (vapor transport rate) measurements while the liner materials were tested using specific gravity as a metric. For these tests, a screening criteria of {approximately}1 g/m{sup 2}/hr for VTR and a specific gravity change of 10% was used. It was concluded that while all seal materials passed exposure to the aqueous simulant mixed waste, EPDM and SBR had the lowest VTRs. In the chlorinated hydrocarbon simulant mixed waste, only VITON passed the screening tests. In both the simulant scintillation fluid mixed waste and the ketone mixture simulant mixed waste, none of the seal materials met the screening criteria. It is anticipated that those materials with the lowest VTRs will be evaluated in the comprehensive phase of the program. For specific gravity testing of liner materials the data showed that while all materials with the exception of polypropylene passed the screening criteria, Kel-F, HDPE, and XLPE were found to offer the greatest resistance to the combination of radiation and chemicals.

  7. Chemical modifications accompanying blueschist facies metamorphism of Franciscan conglomerates, Diablo Range, California

    Science.gov (United States)

    Moore, Diane E.; Liou, J.G.; King, B.-S.

    1981-01-01

    As part of an investigation of blueschist-facies mineral parageneses in pebbles and matrix of some Franciscan metaconglomerates of the Diablo Range, California, textural and major-element chemical analyses were conducted on a number of igneous pebbles that comprise a range of rock types from granite and dacite to gabbro and basalt. Compositions of the igneous pebbles differ significantly from common igneous rocks, particularly with respect to Ca, K, Na, Si and H2O. The SiO2 and H2O contents are characteristically high and the K2O contents low. The CaO and Na2O contents may be relatively enriched or reduced in different pebbles. The igneous pebbles show little evidence of alteration prior to their incorporation into the Franciscan conglomerates, and the chemical modifications are considered to have been produced during metamorphism of the conglomerates to (lawsonite + albite + aragonite ?? jadeite)-bearing assemblages. The observed variations in the pebbles are shown to be functions of: (1) bulk chemistry; (2) the igneous mineral assemblage; (3) the stable metamorphic mineral assemblage; and (4) the composition of pore fluids in the conglomerates. The relative proportions of Mg and Fe in most of the pebbles apparently have been unaffected by the metamorphism, and these parameters, along with other textural and chemical factors, were used to determine the petrogenetic affinities of the igneous pebbles. The plutonic and most of the volcanic pebbles correspond to calc-alkaline rock series, whereas a few volcanic pebbles show apparent Fe-enrichment characteristic of tholeiitic rocks. A continental margin arc-batholith complex would be the best source for these igneous detrital assemblages. Conglomerates in local areas differ in igneous lithologies from conglomerates in other areas and probably differ somewhat in age, perhaps reflecting varying degrees of unroofing of such a complex during deposition of Franciscan sediments. ?? 1981.

  8. Molecular, chemical and biological screening of soil actinomycete isolates in seeking bioactive peptide metabolites

    Directory of Open Access Journals (Sweden)

    Javad Hamedi

    2015-10-01

    Full Text Available Background and Objective: Due to the evolution of multidrug-resistant strains, screening of natural resources, especially actinomycetes, for new therapeutic agents discovery has become the interests of researchers. In this study, molecular, chemical and biological screening of soil actinomycetes was carried out in order to search for peptide-producing actinomycetes.Materials and Methods: 60 actinomycetes were isolated from soils of Iran. The isolates were subjected to molecular screening for detection NRPS (non-ribosomal peptide synthetases gene. Phylogenic identification of NRPS containing isolates was performed. Chemical screening of the crude extracts was performed using chlorine o-dianisidine as peptide detector reagent and bioactivity of peptide producing strains was determined by antimicrobial bioassay. High pressure liquid chromatography- mass spectrometry (HPLC-MS with UV-visible spectroscopy was performed for detection of the metabolite diversity in selected strain.Results: Amplified NRPS adenylation gene (700 bp was detected among 30 strains. Phylogenic identification of these isolates showed presence of rare actinomycetes genera among the isolates and 10 out of 30 strains were subjected to chemical screening. Nocardia sp. UTMC 751 showed antimicrobial activity against bacterial and fungal test pathogens. HPLC-MSand UV-visible spectroscopy results from the crude extract showed that this strain has probably the ability to produce new metabolites.Conclusion: By application of a combined approach, including molecular, chemical and bioactivity analysis, a promising strain of Nocardia sp. UTMC 751 was obtained. This strain had significant activity against Staphylococcus aureus and Pseudomonas aeruginosa. Strain Nocardia sp. UTMC 751 produce five unknown and most probably new metabolites with molecular weights of 274.2, 390.3, 415.3, 598.4 and 772.5. This strain had showed 99% similarity to Nocardia ignorata DSM 44496 T.

  9. Surface modification of poly(ethylene terephthalate) fabric via photo-chemical reaction of dimethylaminopropyl methacrylamide

    Energy Technology Data Exchange (ETDEWEB)

    Mohamed, Nasser H. [Deutsches Textilforschungszentrum Nord-West e.V., Adlerstr. 1, 47798 Krefeld (Germany); Bahners, Thomas, E-mail: bahners@dtnw.de [Deutsches Textilforschungszentrum Nord-West e.V., Adlerstr. 1, 47798 Krefeld (Germany); Wego, Andreas [Deutsches Textilforschungszentrum Nord-West e.V., Adlerstr. 1, 47798 Krefeld (Germany); Gutmann, Jochen S. [Deutsches Textilforschungszentrum Nord-West e.V., Adlerstr. 1, 47798 Krefeld (Germany); Universitaet Duisburg-Essen, Physikalische Chemie, Universitaetsstr. 2, 45141 Essen (Germany); Ulbricht, Mathias [Deutsches Textilforschungszentrum Nord-West e.V., Adlerstr. 1, 47798 Krefeld (Germany); Universitaet Duisburg-Essen Technische Chemie II, Essen (Germany)

    2012-10-15

    Highlights: Black-Right-Pointing-Pointer PET fibers were UV-grafted with dimethylaminopropyl methacrylamide (DMAPMA). Black-Right-Pointing-Pointer The graft yield could be controlled by irradiation time and monomer concentration. Black-Right-Pointing-Pointer The tertiary amino groups of the grafted PDMAPMA were quaternized with alkyl bromides. Black-Right-Pointing-Pointer The quaternization reaction had a high yield, when bromides with shorter alkyl chain were employed. Black-Right-Pointing-Pointer The antimicrobial effect was highest, when samples were quaternized with 1-bromohexane and 1-bromooctane. - Abstract: Photo-chemical reactions and surface modifications of poly(ethylene terephthalate) (PET) fabrics with the monomer dimethylaminopropyl methacrylamide (DMAPMA) and benzophenone (BP) as photo-initiator using a broad-band UV lamp source were investigated. The tertiary amino groups of the grafted poly(DMAPMA) chains were subsequently quaternized with alkyl bromides of different chain lengths to establish antibacterial activity. The surface composition, structure and morphology of modified PET fabrics were characterized by Fourier transform infrared spectroscopy (FTIR/ATR), X-ray photoelectron spectroscopy (XPS) and scanning electron microscopy (SEM). To evaluate the amount of quaternary and tertiary ammonium groups on the modified surface, PET was dyed with an acid dye which binds to the ammonium groups. Therefore, the color depth is a direct indicator of the amount of ammonium groups. The resulting antibacterial activity of the modified PET fabrics was tested with Escherichia coli. The results of all experiments show that a photochemical modification of PET is possible using DMAPMA, benzophenone and UV light. Also, the quaternization of tertiary amino groups as well as the increase in antibacterial activity of the modified PET by the established quaternary ammonium groups were successful.

  10. Reevaluation of 1999 Health-Based Environmental Screening Levels (HBESLs) for Chemical Warfare Agents

    Energy Technology Data Exchange (ETDEWEB)

    Watson, Annetta Paule [ORNL; Dolislager, Fredrick G [ORNL

    2007-05-01

    This report evaluates whether new information and updated scientific models require that changes be made to previously published health-based environmental soil screening levels (HBESLs) and associated environmental fate/breakdown information for chemical warfare agents (USACHPPM 1999). Specifically, the present evaluation describes and compares changes that have been made since 1999 to U.S. Environmental Protection Agency (EPA) risk assessment models, EPA exposure assumptions, as well as to specific chemical warfare agent parameters (e.g., toxicity values). Comparison was made between screening value estimates recalculated with current assumptions and earlier health-based environmental screening levels presented in 1999. The chemical warfare agents evaluated include the G-series and VX nerve agents and the vesicants sulfur mustard (agent HD) and Lewisite (agent L). In addition, key degradation products of these agents were also evaluated. Study findings indicate that the combined effect of updates and/or changes to EPA risk models, EPA default exposure parameters, and certain chemical warfare agent toxicity criteria does not result in significant alteration to the USACHPPM (1999) health-based environmental screening level estimates for the G-series and VX nerve agents or the vesicant agents HD and L. Given that EPA's final position on separate Tier 1 screening levels for indoor and outdoor worker screening assessments has not yet been released as of May 2007, the study authors find that the 1999 screening level estimates (see Table ES.1) are still appropriate and protective for screening residential as well as nonresidential sites. As such, risk management decisions made on the basis of USACHPPM (1999) recommendations do not require reconsideration. While the 1999 HBESL values are appropriate for continued use as general screening criteria, the updated '2007' estimates (presented below) that follow the new EPA protocols currently under development

  11. Mining Natural-Products Screening Data for Target-Class Chemical Motifs.

    Science.gov (United States)

    Coma, Isabel; Bandyopadhyay, Deepak; Diez, Emilio; Ruiz, Emilio Alvarez; de los Frailes, Maria Teresa; Colmenarejo, Gonzalo

    2014-06-01

    In this article, we describe two complementary data-mining approaches used to characterize the GlaxoSmithKline (GSK) natural-products set (NPS) based on information from the high-throughput screening (HTS) databases. Both methods rely on the aggregation and analysis of a large set of single-shot screening data for a number of biological assays, with the goal to reveal natural-product chemical motifs. One of them is an established method based on the data-driven clustering of compounds using a wide range of descriptors,(1)whereas the other method partitions and hierarchically clusters the data to identify chemical cores.(2,3)Both methods successfully find structural scaffolds that significantly hit different groups of discrete drug targets, compared with their relative frequency of demonstrating inhibitory activity in a large number of screens. We describe how these methods can be applied to unveil hidden information in large single-shot HTS data sets. Applied prospectively, this type of information could contribute to the design of new chemical templates for drug-target classes and guide synthetic efforts for lead optimization of tractable hits that are based on natural-product chemical motifs. Relevant findings for 7TM receptors (7TMRs), ion channels, class-7 transferases (protein kinases), hydrolases, and oxidoreductases will be discussed.

  12. Defining the potential of aglycone modifications for affinity/selectivity enhancement against medically relevant lectins: synthesis, activity screening, and HSQC-based NMR analysis.

    Science.gov (United States)

    Rauthu, Subhash R; Shiao, Tze Chieh; André, Sabine; Miller, Michelle C; Madej, Élodie; Mayo, Kevin H; Gabius, Hans-Joachim; Roy, René

    2015-01-01

    The emerging significance of lectins for pathophysiological processes provides incentive for the design of potent inhibitors. To this end, systematic assessment of contributions to affinity and selectivity by distinct types of synthetic tailoring of glycosides is a salient step, here taken for the aglyconic modifications of two disaccharide core structures. Firstly we report the synthesis of seven N-linked-lactosides and of eight O-linked N-acetyllactosamines, each substituted with a 1,2,3-triazole unit, prepared by copper-catalyzed azide-alkyne cycloaddition (CuAAC). The totally regioselective β-D-(1 → 4) galactosylation of a 6-O-TBDPSi-protected N-acetylglucosamine acceptor provided efficient access to the N-acetyllactosamine precursor. The resulting compounds were then systematically tested for lectin reactivity in two binding assays of increasing biorelevance (inhibition of lectin binding to a surface-presented glycoprotein and to cell surfaces). As well as a plant toxin, we also screened the relative inhibitory potential with adhesion/growth-regulatory galectins (total of eight proteins). This type of modification yielded up to 2.5-fold enhancement for prototype proteins, with further increases for galectins-3 and -4. Moreover, the availability of (15)N-labeled proteins and full assignments enabled (1)H, (15)N HSQC-based measurements for hu- man galectins-1, -3, and -7 against p-nitrophenyl lactopyranoside, a frequently tested standard inhibitor containing an aromatic aglycone. The measurements confirmed the highest affinity against galectin-3 and detected chemical shift differences in its hydrophobic core upon ligand binding, besides common alterations around the canonical contact site for the lactoside residue. What can be accomplished in terms of affinity/selectivity by this type of core extension having been determined, the applied combined strategy should be instrumental for proceeding with defining structure-activity correlations at other bioinspired

  13. Impurity screening and edge-plasma modifications for plasma devices with liquid walls.

    Science.gov (United States)

    Rognlien, Thomas D.

    2001-10-01

    The edge-plasma region of magnetic fusion confinement devices plays various important roles, two of which are (1), shielding the core plasma from gas and impurities, and (2), influencing the core-boundary plasma temperature and density. The first role is crucial to the successful use of liquid walls, and the second role, if controllable, could enhance core energy confinement by reducing drives for core turbulence. In fusion reactors, liquid walls would allow higher wall power-loading, and sufficiently thick walls would greatly reduce neutron activation of support structures.(R.W. Moir, Nucl. Fusion 37), 557 (1997); M. Abdou, et al., Fusion Eng. Design 54, 181 (2001). In addition, liquid divertors could largely eliminate the surface erosion problem.(J.N. Brooks, et al.), J. Nucl. Mater. 290-293, 185 (2001.); R.F. Mattas, et al., Fusion Eng. Design 49-50, 127 (2000). In this talk, results of self-consistent, 2-D edge transport simulations are presented to quantify the allowable influx of liquid-wall vapor for various candidate liquids (Li, Flibe, SnLi, Sn) which, in turn, set the allowable surface operating temperatures that controls the vapor evaporation rates. The results are explained and summarized by a reduced model that includes the radiation characteristics of different impurity species, and the competition between anomalous radial transport and parallel flow along the B-field. The modification of the edge plasma properties by liquid walls is also presented, with an emphasis on the low-recycling regime thought possible by the use of lithium, which naturally leads to a high edge-temperature regime. The effect of long mean-free-path parallel transport in the high-temperature regime is described by the bounce-averaged, particle- and energy-loss model.

  14. Mathematical modeling of chemical composition modification and etching of polymers under the atomic oxygen influence

    Science.gov (United States)

    Chirskaia, Natalia; Novikov, Lev; Voronina, Ekaterina

    2016-07-01

    Atomic oxygen (AO) of the upper atmosphere is one of the most important space factors that can cause degradation of spacecraft surface. In our previous mathematical model the Monte Carlo method and the "large particles" approximation were used for simulating processes of polymer etching under the influence of AO [1]. The interaction of enlarged AO particles with the polymer was described in terms of probabilities of reactions such as etching of polymer and specular and diffuse scattering of the AO particles on polymer. The effects of atomic oxygen on protected polymers and microfiller containing composites were simulated. The simulation results were in quite good agreement with the results of laboratory experiments on magnetoplasmadynamic accelerator of the oxygen plasma of SINP MSU [2]. In this paper we present a new model that describes the reactions of AO interactions with polymeric materials in more detail. Reactions of formation and further emission of chemical compounds such as CO, CO _{2}, H _{2}O, etc. cause the modification of the chemical composition of the polymer and change the probabilities of its consequent interaction with the AO. The simulation results are compared with the results of previous simulation and with the results of laboratory experiments. The reasons for the differences between the results of natural experiments on spacecraft, laboratory experiments and simulations are discussed. N. Chirskaya, M. Samokhina, Computer modeling of polymer structures degradation under the atomic oxygen exposure, WDS'12 Proceedings of Contributed Papers: Part III - Physics, Matfyzpress Prague, 2012, pp. 30-35. E. Voronina, L. Novikov, V. Chernik, N. Chirskaya, K. Vernigorov, G. Bondarenko, and A. Gaidar, Mathematical and experimental simulation of impact of atomic oxygen of the earth's upper atmosphere on nanostructures and polymer composites, Inorganic Materials: Applied Research, 2012, vol. 3, no. 2, pp. 95-101.

  15. Advances in identification and validation of protein targets of natural products without chemical modification.

    Science.gov (United States)

    Chang, J; Kim, Y; Kwon, H J

    2016-05-04

    Covering: up to February 2016Identification of the target proteins of natural products is pivotal to understanding the mechanisms of action to develop natural products for use as molecular probes and potential therapeutic drugs. Affinity chromatography of immobilized natural products has been conventionally used to identify target proteins, and has yielded good results. However, this method has limitations, in that labeling or tagging for immobilization and affinity purification often result in reduced or altered activity of the natural product. New strategies have recently been developed and applied to identify the target proteins of natural products and synthetic small molecules without chemical modification of the natural product. These direct and indirect methods for target identification of label-free natural products include drug affinity responsive target stability (DARTS), stability of proteins from rates of oxidation (SPROX), cellular thermal shift assay (CETSA), thermal proteome profiling (TPP), and bioinformatics-based analysis of connectivity. This review focuses on and reports case studies of the latest advances in target protein identification methods for label-free natural products. The integration of newly developed technologies will provide new insights and highlight the value of natural products for use as biological probes and new drug candidates.

  16. Negative thermal expansion in functional materials: controllable thermal expansion by chemical modifications.

    Science.gov (United States)

    Chen, Jun; Hu, Lei; Deng, Jinxia; Xing, Xianran

    2015-06-07

    Negative thermal expansion (NTE) is an intriguing physical property of solids, which is a consequence of a complex interplay among the lattice, phonons, and electrons. Interestingly, a large number of NTE materials have been found in various types of functional materials. In the last two decades good progress has been achieved to discover new phenomena and mechanisms of NTE. In the present review article, NTE is reviewed in functional materials of ferroelectrics, magnetics, multiferroics, superconductors, temperature-induced electron configuration change and so on. Zero thermal expansion (ZTE) of functional materials is emphasized due to the importance for practical applications. The NTE functional materials present a general physical picture to reveal a strong coupling role between physical properties and NTE. There is a general nature of NTE for both ferroelectrics and magnetics, in which NTE is determined by either ferroelectric order or magnetic one. In NTE functional materials, a multi-way to control thermal expansion can be established through the coupling roles of ferroelectricity-NTE, magnetism-NTE, change of electron configuration-NTE, open-framework-NTE, and so on. Chemical modification has been proved to be an effective method to control thermal expansion. Finally, challenges and questions are discussed for the development of NTE materials. There remains a challenge to discover a "perfect" NTE material for each specific application for chemists. The future studies on NTE functional materials will definitely promote the development of NTE materials.

  17. Chemical modification of an alpha 3-fucosyltransferase; definition of amino acid residues essential for enzyme activity.

    Science.gov (United States)

    Britten, C J; Bird, M I

    1997-02-11

    The biosynthesis of the carbohydrate antigen sialyl Lewis X (sLe(x)) is dependent on the activity of an alpha 3-fucosyltransferase (EC 2.4.1.152, GDP-fucose:Gal beta (1-4)GlcNAc-R alpha (1-3)fucosyltransferase). This enzyme catalyses the transfer of fucose from GDP-beta-fucose to the 3-OH of N-acetylglucosamine present in lactosamine acceptors. In this report, we have investigated the amino acids essential for the activity of a recombinant alpha 3-fucosyltransferase (FucT-VI) through chemical modification of the enzyme with group-selective reagents. FucT-VI activity was found to be particularly sensitive to the histidine-selective reagent diethylpyrocarbonate and the cysteine reagent N-ethylmaleimide, with IC50 values of less than 200 microM. Reagents selective for arginine and lysine had no effect on enzyme activity. The inclusion of GDP-beta-fucose during preincubation with NEM reduces the rate of inactivation whereas inclusion of an acceptor saccharide for the enzyme, Gal beta (1-4)GlcNAc, had no effect. No protective effect with either GDP-beta-fucose or Gal beta (1-4)GlcNAc was observed on treatment of the enzyme with diethylpyrocarbonate. These data suggest that in addition to an NEM-reactive cysteine in, or adjacent to, the substrate-binding site of the enzyme, FucT-VI possesses histidine residue(s) that are essential for enzyme activity.

  18. Properties of acid polysaccharides and their chemical modification; Sansei tato no seijo to kagaku shushoku

    Energy Technology Data Exchange (ETDEWEB)

    Kogamo, A. [Kitasato Univ., Tokyo (Japan)

    1997-03-25

    Polysaccharides are in presence throughout the kingdoms of animals, vegetables, and microbes, participating in biotic activities. It has been disclosed of late that they are closely related to biotic functions, and complex saccharides, such as glycosaminoglycan (CAG), which constitute the sugar chain are attracting attention above all. This report centers on CAG and discusses the properties of acid polysaccharides, their chemical modification, and applications. CAG in organisms combines with proteins such as collagen for the formation of connective tissues, and also combines in quantities in covalent bond with proteins that constitute thin and long high-molecular cores for the formation of gigantic molecules called proteoglycan. It is an acid sugar chain in which uronic acid and amino sugar having amino groups intertwine each other. The basic reactions to be utilized for the production of highly active saccharides on the basis of this structure are the lowering of molecular weight and sulfation. Activity against HIV (Human Immunodeficiency Virus) is observed in marine alga saccharide carageenan, and studies are under way for variously modifying it for development into medicine. 6 refs., 6 figs.

  19. Characterisation of waste derived biochar added biocomposites: chemical and thermal modifications

    Energy Technology Data Exchange (ETDEWEB)

    Das, Oisik [Department of Civil and Environmental Engineering, University of Auckland, Auckland 1142 (New Zealand); Sarmah, Ajit K., E-mail: a.sarmah@auckland.ac.nz [Department of Civil and Environmental Engineering, University of Auckland, Auckland 1142 (New Zealand); Zujovic, Zoran [School of Chemical Sciences, University of Auckland, Auckland 1142 (New Zealand); Bhattacharyya, Debes [Centre for Advanced Composite Materials, Department of Mechanical Engineering, University of Auckland, Auckland 1142 (New Zealand)

    2016-04-15

    A step towards sustainability was taken by incorporating waste based pyrolysed biochar in wood and polypropylene biocomposites. The effect of biochar particles on the chemistry and thermal makeup of the composites was determined by characterising them through an array of characterisation techniques such as 3D optical profiling, X-ray diffraction, transmission electron microscopy, electron spin/nuclear magnetic resonance spectroscopy, and differential scanning calorimetry. It was observed that addition of biochar increased the presence of free radicals in the composite while also improving its thermal conductivity. Biochar particles did not interfere with the melting behaviour of polymer in the thermal regime. However, wood and biochar acted as nucleation agents consequently increasing the crystallisation temperature. The crystal structure of polypropylene was not disrupted by biochar inclusion in composite. Transmission electron microscopy images illustrated the aggregated nature of the biochar particles at higher loading levels. Nuclear magnetic resonance studies revealed the aromatic nature of biochar and the broadening of peak intensities of composites with increasing biochar levels due to its amorphous nature and presence of free radicals. Thus, this insight into the chemical and thermal modification of biochar added composites would allow effective engineering to optimise their properties while simultaneously utilising wastes. - Highlights: • Waste derived biochars were used to make polymer based biocomposites. • Composites were characterised by NMR, ESR, DSC, XRD, TEM etc. • Biochar increased the thermal conductivity of composites. • Biochar did not disrupt the crystal structure of polypropylene. • NMR revealed aromatic nature of biochar in composites.

  20. Modification of tapioca starch by non-chemical route using jet atmospheric argon plasma.

    Science.gov (United States)

    Wongsagonsup, Rungtiwa; Deeyai, Panakamol; Chaiwat, Weerawut; Horrungsiwat, Sawanee; Leejariensuk, Kesini; Suphantharika, Manop; Fuongfuchat, Asira; Dangtip, Somsak

    2014-02-15

    Non-chemical modification of tapioca starch was investigated using jet atmospheric argon plasma treatment. Two forms of starch slurry, i.e. granular starch (G) and cooked starch (C), were jet-treated by argon plasma generated by supplying input power of 50 W (denoted as G50 and C50 samples) and 100 W (denoted as G100 and C100 samples) for 5 min. Physical, rheological, and structural characteristics of the modified starch were investigated. The G50 and C100 samples had lower paste clarity but higher thermal stability and performed stronger gels (G50 only) compared to their control counterparts. On the other hand, the analyzed properties of the G100 and C50 samples showed the opposite trend. FTIR and (1)H NMR results revealed that the relative areas of COC and OH peaks were changed after the treatment. Cross-linking reaction seemed to predominantly take place for the G50 and C100 samples, whereas depolymerization predominated for the G100 and C50 samples.

  1. A GREEN CHEMICAL APPROACH OF CORN STARCH MODIFICATION FOR INNOVATIVE SOLUTIONS IN ADSORPTION OF POLYCYCLIC AROMATIC HYDROCARBONS

    Directory of Open Access Journals (Sweden)

    ANA MARIA ROŞU

    2017-03-01

    Full Text Available The aim of research is to achieve chemical modifications of corn starch. Therefore, the present study focuses on its chemical modifications, in order to increase its aqueous solubility and to ameliorate its adsorption properties for one hydrophobic pollutant, belonging to Polycyclic Aromatic Hydrocarbons (PAHs, benzo[a]pyrene (BaP, as a model. Starch chemical modifications are realized by alkylation reactions using ether (propylene oxide or ester (succinic anhydride alkyl agents. Starches obtained are characterized by 1H NMR technique in order to verify the alkylation procedure. Water solubility of the obtained product was determined and its capacity to adsorb the considered model pollutant was studied. According to the registered results, starch modification with succinic anhydride conducts to an aqueous solubility of 34.00 g·L-1, significantly increased in comparison with the solubility of native corn starch which is insoluble in water at room temperature. With this modified starch, promising results for BaP aqueous solubilisation were obtained.

  2. Chemical and plasma surface modification of lignocellulose coconut waste for the preparation of advanced biobased composite materials.

    Science.gov (United States)

    Kocaman, Suheyla; Karaman, Mustafa; Gursoy, Mehmet; Ahmetli, Gulnare

    2017-03-01

    In this study, surface-modified grinded coconut waste (CW) particles were used as bio-fillers to prepare polymeric composite materials with enhanced properties. Epoxy resin modified with acrylated and epoxidized soybean oil (AESO) was used as the polymer matrix. Two different strategies, namely chemical treatment and plasma enhanced chemical vapor deposition (PECVD) were utilized to modify the surface of CW particles for using them as compatible bio-fillers in composite preparation. Chemical modification involved the treatment of CW particles in a highly alkali NaOH solution, while PECVD modification involved coating of a thin film of hydrophobic poly(hexafluorobutyl acrylate) (PHFBA) around individual CW particle surfaces. Untreated and surface-modified CW particles were used in 10-50wt% for preparation of epoxy composites. FTIR analysis was performed to study the effect of modification on the structures of particles and as-prepared composites. The composite morphologies were investigated by XRD and SE. TGA test was conducted to study the thermal behavior of the composites. Also, the effects of CW particle surface modification on the mechanical and water sorption properties of epoxy resin composites were investigated in detail. It was observed that PECVD-treated CW particles had much more positive effects on the thermal, mechanical, wettability and flammability properties of composites.

  3. Small molecule screening in zebrafish: an in vivo approach to identifying new chemical tools and drug leads

    Directory of Open Access Journals (Sweden)

    Patton E Elizabeth

    2010-06-01

    Full Text Available Abstract In the past two decades, zebrafish genetic screens have identified a wealth of mutations that have been essential to the understanding of development and disease biology. More recently, chemical screens in zebrafish have identified small molecules that can modulate specific developmental and behavioural processes. Zebrafish are a unique vertebrate system in which to study chemical genetic systems, identify drug leads, and explore new applications for known drugs. Here, we discuss some of the advantages of using zebrafish in chemical biology, and describe some important and creative examples of small molecule screening, drug discovery and target identification.

  4. Screening of herbal extracts influencing hematopoiesis and their chemical genetic effects in embryonic zebrafish

    Institute of Scientific and Technical Information of China (English)

    Rajaretinam Rajesh Kannan; Samuel Gnana Prakash Vincent

    2012-01-01

    Objective: To screen the herbal extracts influencing the hematopoietic stem cells (HSC) in zebrafish embryos and their chemical genetic effects. Methods: The herbals used in this study had been widely applicable in Siddha medicines in South India. Herbal extracts were treated in zebrafish embryos at 4 d post fertilization and the extracts inducing the HSC were enumerated in hemocytometer. The biocompatibility and the organogenesis of the screened extracts were assessed in the zebrafish embryos for their chemical genetic effects. The LC50 values were calculated with their parallel control. The blood cells were enumerated. Results: The level of RBC was found increased in the Bergera koenigii (B. koenigii) at 15 μg/mL (P<0.05), Mimosa pudica (M. pudica) at 20 μg/mL (P<0.05) and Solanum trilobatum (S. trilobatum) at 25 μg/mL (P<0.05) and decreased RBC level was found in Phyllanthus niruri (P. niruri) at 30 μg/mL (P<0.05). The WBC count was found increased in S. trilobatum at 20 μg/mL (P<0.05) and Annona muricata (Annona muricata) at 15 μg/mL (P<0.05) and the Vitis quadrangularis (V. quadrangularis) at 20 μg/mL (P<0.05) decreased the WBC level. There were no notable effects in heart beats and the chemical genetic effects were observed at higher concentration of the extract resulting in Pericardial bulging, trunk tail flexure with heart edema, fin fold deformities etc. Conclusions: This in vivo based screening of Hematopoiesis is an inexpensive assay to screen herbal compounds and found that S. trilobatum extract influenced embryonic HSC in zebrafish, which could be a therapeutic for blood related disorders.

  5. Magnetism-assisted modification of screen printed electrode with magnetic multi-walled carbon nanotubes for electrochemical determination of dopamine.

    Science.gov (United States)

    Zhang, Yong-Mei; Xu, Pei-Li; Zeng, Qiong; Liu, Yi-Ming; Liao, Xun; Hou, Mei-Fang

    2017-05-01

    A simple and sensitive dopamine (DA) electrochemical sensor was fabricated based on magnetism-assisted modification of screen printed electrode (SPE) with magnetic multi-walled carbon nanotubes (mMWCNTs). The mMWCNTs modified electrodes (mMWCNTs/SPE) combines the advantages of SPE and the simultaneous contribution of magnetic nanoparticles (MNPs) and MWCNTs, increasing sensitivity and selectivity of DA detection. The linearity was found between 5μM to 180μM, with the limit of detection (LOD) of 0.43μM. In the mean time, this modified electrode exhibited excellent selectivity for DA detection with almost no interference from ascorbic acid (AA), which co-exists with DA in many bio-samples and causes common interference. Finally, this novel electrode has been applied to determine DA concentration in spiked human blood serum and satisfactory recovery was found in the range of 97.43-102.94% with the RSDs of less than 2.27%. This work developed a sensitive and reliable electrochemical analytical method based on mMWCNTs/SPE, which exhibits great potential for diagnosis of the diseases related to DA.

  6. Screening values for Non-Carcinogenic Hanford Waste Tank Vapor Chemicals that Lack Established Occupational Exposure Limits

    Energy Technology Data Exchange (ETDEWEB)

    Poet, Torka S.; Mast, Terryl J.; Huckaby, James L.

    2006-02-06

    Over 1,500 different volatile chemicals have been reported in the headspaces of tanks used to store high-level radioactive waste at the U.S. Department of Energy's Hanford Site. Concern about potential exposure of tank farm workers to these chemicals has prompted efforts to evaluate their toxicity, identify chemicals that pose the greatest risk, and incorporate that information into the tank farms industrial hygiene worker protection program. Established occupation exposure limits for individual chemicals and petroleum hydrocarbon mixtures have been used elsewhere to evaluate about 900 of the chemicals. In this report headspace concentration screening values were established for the remaining 600 chemicals using available industrial hygiene and toxicological data. Screening values were intended to be more than an order of magnitude below concentrations that may cause adverse health effects in workers, assuming a 40-hour/week occupational exposure. Screening values were compared to the maximum reported headspace concentrations.

  7. A spectrocolorimetric and chemical study on color modification of heat-treated wood during artificial weathering

    Science.gov (United States)

    Huang, Xianai; Kocaefe, Duygu; Kocaefe, Yasar; Boluk, Yaman; Pichette, Andre

    2012-05-01

    Effect of artificial weathering on the wood surface color modifications of three North American species (jack pine, aspen, and birch) heat-treated under different temperatures was studied by spectrocolorimetric colormeter (datacolor, CHECK TM). Data was analyzed using the reflectance spectra (400-700 nm) as well as the CIE-L*a*b* system and ΔE. Kubelka-Munk (K-M) spectra of samples were recorded as a function of artificial weathering time to obtain the absorption maxima of the chromophore woods formed during artificial weathering. The results were compared with those of the respective untreated (Kiln-dried) species. Analysis of chemical components shows that the lignin percent of jack pine, aspen, and birch increased after heat treatment (28.66-35.9%, 20.27-26.41%, and 19.04-22.71% respectively) which might be due to smaller influence of heat treatment on lignin content than hemicelluloses. This improves the resistance of heat-treated wood to photo-degradation. This is also supported by the smaller change observed in K-M spectra and total color parameters in CIE-L*a*b* system of heat-treated wood samples compared to those of untreated wood when weathered for72 h. However, the lignin percent of heat-treated woods reduce to maximum 2.5% after artificial weathering of 1512 h. This suggests that the weathering degrades most lignin matrix; consequently, both the colors of heat-treated woods and untreated woods are lighter and very similar after a long period of artificial weathering.

  8. Chemical modification of polyvinyl chloride and silicone elastomer in inhibiting adhesion of Aeromonas hydrophila.

    Science.gov (United States)

    Kregiel, Dorota; Berlowska, Joanna; Mizerska, Urszula; Fortuniak, Witold; Chojnowski, Julian; Ambroziak, Wojciech

    2013-07-01

    Disease-causing bacteria of the genus Aeromonas are able to adhere to pipe materials, colonizing the surfaces and forming biofilms in water distribution systems. The aim of our research was to study how the modification of materials used commonly in the water industry can reduce bacterial cell attachment. Polyvinyl chloride and silicone elastomer surfaces were activated and modified with reactive organo-silanes by coupling or co-crosslinking silanes with the native material. Both the native and modified surfaces were tested using the bacterial strain Aeromonas hydrophila, which was isolated from the Polish water distribution system. The surface tension of both the native and modified surfaces was measured. To determine cell viability and bacterial adhesion two methods were used, namely plate count and luminometry. Results were expressed in colony-forming units (c.f.u.) and in relative light units (RLU) per cm(2). Almost all the chemically modified surfaces exhibited higher anti-adhesive and anti-microbial properties in comparison to the native surfaces. Among the modifying agents examined, poly[dimethylsiloxane-co-(N,N-dimethyl-N-n-octylammoniopropyl chloride) methylsiloxane)] terminated with hydroxydimethylsilyl groups (20 %) in silicone elastomer gave the most desirable results. The surface tension of this modifier, was comparable to the non-polar native surface. However, almost half of this value was due to the result of polar forces. In this case, in an adhesion analysis, only 1 RLU cm(-2) and less than 1 c.f.u. cm(-2) were noted. For the native gumosil, the results were 9,375 RLU cm(-2) and 2.5 × 10(8) c.f.u. cm(-2), respectively. The antibacterial activity of active organo-silanes was associated only with the carrier surface because no antibacterial compounds were detected in liquid culture media, in concentrations that were able to inhibit cell growth.

  9. An Alternative Way towards Preparation of Hydrophobically Associating Polyacrylamide:Chemical Post-Modification

    Institute of Scientific and Technical Information of China (English)

    FENG Yu-jun

    2004-01-01

    Hydrophobically associating polyacrylamides (HAPAMs) are derivatives from polyacrylamides by incorporating a small amount of hydrophobic moieties along the water-soluble mainchain. They are now becoming a class of promising candidates as thickeners or rheology modifiers in the formulations where rheology is necessary to be regulated, such as tertiary oil recovery, drilling fluids, hydraulic fracturing and coatings. Due to association of hydrophobes in nano-domains, their aqueous solutions exhibit very interesting rheological properties and better stability against salts than the unmodified precursor, polyacrylamide.Generally, there are two synthetic routes to introduce hydrophobic portion onto water-soluble polymer chains; i.e., direct copolymerization of hydrophobic and hydrophilic monomers, and post-polymerization functionalization[1]. In the case of HAPAM polymers, a commonly accepted method is micellar copolymerization in which an appropriate surfactant is employed to solubilize both monomers. However, it is widely reported[2] that the obtained polymers via micellar polymerization are characterized by: (i) blocky distribution of the hydrophobes; (ii) compositional inhomogeneity and (iii) strong dependence of solution properties on the block length.In this work, the alternative process, i.e., chemical post-modification, is employed to synthesize HAPAM polymers by direct N-alkylation of parent polyacrylamide (Figure 1) in dimethyl sulfoxide[3,4].PAM HAPAMFig. 1 Schematic route to prepare HAPAM by direct N-alkylation of PAMIt is found that the final incorporation of hydrophobic groups is in good agreement with the feed ratio[4], in contrast with that from micellar copolymerization which always brings about composition drift. Furthermore, unique rheological responses to shear rate, salt, temperature are also evidenced[5].

  10. Novel method for chemical modification and patterning of the SU-8 photoresist

    DEFF Research Database (Denmark)

    Blagoi, Gabriela; Keller, Stephan Urs; Boisen, Anja;

    2007-01-01

    the wetting behaviour of SU-8. The resolution limit of the AQ photopatterning method was 20 μm when using an uncollimated light source. AQ modification followed by a reaction with amino groups of Alexa-647 cadaverine and a Biotin-amino derivative proved possible modification and patterning of polymeric...

  11. A method for the chemical modification of polychlorinated biphenyls for improved affinity towards noble metal surfaces

    DEFF Research Database (Denmark)

    2015-01-01

    The present application discloses a method for the modification and analysis of a field sample suspected of containing contaminant(s) like polychlorinated biphenyls (PCBs). The invention also relates to a corresponding kit for the modification of samples suspected of containing such contaminant(s)....

  12. Fluorescence-based assay as a new screening tool for toxic chemicals

    Science.gov (United States)

    Moczko, Ewa; Mirkes, Evgeny M.; Cáceres, César; Gorban, Alexander N.; Piletsky, Sergey

    2016-09-01

    Our study involves development of fluorescent cell-based diagnostic assay as a new approach in high-throughput screening method. This highly sensitive optical assay operates similarly to e-noses and e-tongues which combine semi-specific sensors and multivariate data analysis for monitoring biochemical processes. The optical assay consists of a mixture of environmental-sensitive fluorescent dyes and human skin cells that generate fluorescence spectra patterns distinctive for particular physico-chemical and physiological conditions. Using chemometric techniques the optical signal is processed providing qualitative information about analytical characteristics of the samples. This integrated approach has been successfully applied (with sensitivity of 93% and specificity of 97%) in assessing whether particular chemical agents are irritating or not for human skin. It has several advantages compared with traditional biochemical or biological assays and can impact the new way of high-throughput screening and understanding cell activity. It also can provide reliable and reproducible method for assessing a risk of exposing people to different harmful substances, identification active compounds in toxicity screening and safety assessment of drugs, cosmetic or their specific ingredients.

  13. In silico screening of estrogen-like chemicals based on different nonlinear classification models.

    Science.gov (United States)

    Liu, Huanxiang; Papa, Ester; Walker, John D; Gramatica, Paola

    2007-07-01

    Increasing concern is being shown by the scientific community, government regulators, and the public about endocrine-disrupting chemicals that are adversely affecting human and wildlife health through a variety of mechanisms. There is a great need for an effective means of rapidly assessing endocrine-disrupting activity, especially estrogen-simulating activity, because of the large number of such chemicals in the environment. In this study, quantitative structure activity relationship (QSAR) models were developed to quickly and effectively identify possible estrogen-like chemicals based on 232 structurally-diverse chemicals (training set) by using several nonlinear classification methodologies (least-square support vector machine (LS-SVM), counter-propagation artificial neural network (CP-ANN), and k nearest neighbour (kNN)) based on molecular structural descriptors. The models were externally validated by 87 chemicals (prediction set) not included in the training set. All three methods can give satisfactory prediction results both for training and prediction sets, and the most accurate model was obtained by the LS-SVM approach through the comparison of performance. In addition, our model was also applied to about 58,000 discrete organic chemicals; about 76% were predicted not to bind to Estrogen Receptor. The obtained results indicate that the proposed QSAR models are robust, widely applicable and could provide a feasible and practical tool for the rapid screening of potential estrogens.

  14. Screening chemicals for the potential to be persistent organic pollutants: a case study of Arctic contaminants.

    Science.gov (United States)

    Brown, Trevor N; Wania, Frank

    2008-07-15

    A large and ever-increasing number of chemicals are used in commerce, and researchers and regulators have struggled to ascertain that these chemicals do not threaten human health or cause environmental or ecological damage. The presence of persistent organic pollutants (POPs) in remote environments such as the Arctic is of special concern and has international regulatory implications. Responding to the need for a way to identify chemicals of high concern, a methodology has been developed which compares experimentally measured properties, or values predicted from chemical structure alone, to a set of screening criteria. These criteria include partitioning properties that allow for accumulation in the physical Arctic environment and in the Arctic human food chain, and resistance to atmospheric oxidation. Atthe same time we quantify the extent of structural resemblance to a group of known Arctic contaminants. Comparison of the substances that are identified by a mechanistic description of the processes that lead to Arctic contamination with those substances that are structurally similar to known Arctic contaminants reveals the strengths and limitations of either approach. Within a data set of more than 100,000 distinct industrial chemicals, the methodology identifies 120 high production volume chemicals which are structurally similarto known Arctic contaminants and/or have partitioning properties that suggest they are potential Arctic contaminants.

  15. Chemical library screening for WNK signalling inhibitors using fluorescence correlation spectroscopy.

    Science.gov (United States)

    Mori, Takayasu; Kikuchi, Eriko; Watanabe, Yuko; Fujii, Shinya; Ishigami-Yuasa, Mari; Kagechika, Hiroyuki; Sohara, Eisei; Rai, Tatemitsu; Sasaki, Sei; Uchida, Shinichi

    2013-11-01

    WNKs (with-no-lysine kinases) are the causative genes of a hereditary hypertensive disease, PHAII (pseudohypoaldosteronism type II), and form a signal cascade with OSR1 (oxidative stress-responsive 1)/SPAK (STE20/SPS1-related proline/alanine-rich protein kinase) and Slc12a (solute carrier family 12) transporters. We have shown that this signal cascade regulates blood pressure by controlling vascular tone as well as renal NaCl excretion. Therefore agents that inhibit this signal cascade could be a new class of antihypertensive drugs. Since the binding of WNK to OSR1/SPAK kinases was postulated to be important for signal transduction, we sought to discover inhibitors of WNK/SPAK binding by screening chemical compounds that disrupt the binding. For this purpose, we developed a high-throughput screening method using fluorescent correlation spectroscopy. As a result of screening 17000 compounds, we discovered two novel compounds that reproducibly disrupted the binding of WNK to SPAK. Both compounds mediated dose-dependent inhibition of hypotonicity-induced activation of WNK, namely the phosphorylation of SPAK and its downstream transporters NKCC1 (Na/K/Cl cotransporter 1) and NCC (NaCl cotransporter) in cultured cell lines. The two compounds could be the promising seeds of new types of antihypertensive drugs, and the method that we developed could be applied as a general screening method to identify compounds that disrupt the binding of two molecules.

  16. Evaluating the Impact of Uncertainties in Clearance and Exposure When Prioritizing Chemicals Screened in High-Throughput Assays

    Science.gov (United States)

    The toxicity-testing paradigm has evolved to include high-throughput (HT) methods for addressing the increasing need to screen hundreds to thousands of chemicals rapidly. Approaches that involve in vitro screening assays, in silico predictions of exposure concentrations, and phar...

  17. Application of high-throughput affinity-selection mass spectrometry for screening of chemical compound libraries in lead discovery.

    Science.gov (United States)

    Zehender, Hartmut; Mayr, Lorenz M

    2007-02-01

    High-throughput screening of chemical libraries for compounds that interfere with a particular molecular target is among the most powerful methodologies applied in lead discovery at present. In this review, the authors describe a label-free, homogeneous, affinity-selection-based technology developed at Novartis, termed SpeedScreen, which is compared with similar technologies used for high-throughput screening in the pharmaceutical and biotechnology industries. The focus at present of SpeedScreen is twofold: first, this technology is applied to orphan genomic targets and to those targets that are non-tractable by a functional assay; second, this technology is applied complementary to the well-established traditional methodologies for the screening of molecular targets. In summary, the authors discuss the value of affinity-selection-based high-throughput screening as a complementary technology to the common functional screening platforms and the benefits as well as the limitations of this new technology are outlined.

  18. Discovery of antagonists of tick dopamine receptors via chemical library screening and comparative pharmacological analyses.

    Science.gov (United States)

    Ejendal, Karin F K; Meyer, Jason M; Brust, Tarsis F; Avramova, Larisa V; Hill, Catherine A; Watts, Val J

    2012-11-01

    Ticks transmit a wide variety of disease causing pathogens to humans and animals. Considering the global health impact of tick-borne diseases, there is a pressing need to develop new methods for vector control. We are exploring arthropod dopamine receptors as novel targets for insecticide/acaricide development because of their integral roles in neurobiology. Herein, we developed a screening assay for dopamine receptor antagonists to further characterize the pharmacological properties of the two D₁-like dopamine receptors (Isdop1 and Isdop2) identified in the Lyme disease vector, Ixodes scapularis, and develop a screening assay for receptor antagonists. A cell-based, cyclic AMP luciferase reporter assay platform was implemented to screen the LOPAC(1280) small molecule library for Isdop2 receptor antagonists, representing the first reported chemical library screen for any tick G protein-coupled receptor. Screening resulted in the identification of 85 "hit" compounds with antagonist activity at the Isdop2 receptor. Eight of these chemistries were selected for confirmation assays using a direct measurement of cAMP, and the effects on both Isdop1 and Isdop2 were studied for comparison. Each of these eight compounds showed antagonistic activity at both Isdop1 and Isdop2, although differences were observed regarding their relative potencies. Furthermore, comparison of the pharmacological properties of the tick dopamine receptors with that of the AaDOP2 receptor from the yellow fever mosquito and the human dopamine D₁ receptor (hD₁) revealed species-specific pharmacological profiles of these receptors. Compounds influencing dopaminergic functioning, such as the dopamine receptor antagonists discovered here, may provide lead chemistries for discovery of novel acaricides useful for vector control

  19. Chemical Screening Method for the Rapid Identification of Microbial Sources of Marine Invertebrate-Associated Metabolites

    Directory of Open Access Journals (Sweden)

    Russell G. Kerr

    2011-03-01

    Full Text Available Marine invertebrates have proven to be a rich source of secondary metabolites. The growing recognition that marine microorganisms associated with invertebrate hosts are involved in the biosynthesis of secondary metabolites offers new alternatives for the discovery and development of marine natural products. However, the discovery of microorganisms producing secondary metabolites previously attributed to an invertebrate host poses a significant challenge. This study describes an efficient chemical screening method utilizing a 96-well plate-based bacterial cultivation strategy to identify and isolate microbial producers of marine invertebrate-associated metabolites.

  20. Effect of modification temperature on starch oxidation and its physico-chemical properties

    OpenAIRE

    Sławomir Pietrzyk; Teresa Fortuna; Elżbieta Pabiś

    2012-01-01

    Corn starch was oxidised by hydrogen peroxide at temperatures 20, 30, 40 and 50°C. The oxidised starches were examined for the content of carboxyl groups, carbonyl groups, amylose and for water binding capacity and water solubility. Susceptibility to retrogradation and pasting characteristics were also determined. The results indicate that the effectiveness of oxidation process increased with increased temperature of modification. Temperature of modification influenced content of amylose ...

  1. Structure-based chemical modification strategy for enzyme replacement treatment of phenylketonuria.

    Science.gov (United States)

    Wang, Lin; Gamez, Alejandra; Sarkissian, Christineh N; Straub, Mary; Patch, Marianne G; Han, Gye Won; Striepeke, Steve; Fitzpatrick, Paul; Scriver, Charles R; Stevens, Raymond C

    2005-01-01

    Structure-based protein engineering coupled with chemical modifications (e.g., pegylation) is a powerful combination to significantly improve the development of proteins as therapeutic agents. As a test case, phenylalanine ammonia-lyase (PAL, EC 4.3.1.5) was selected for enzyme replacement therapy in phenylketonuria [C.R. Scriver, S. Kaufman, Hyperphenylalaninemia:phenylalanine Hydroxylase Deficiency. The Metabolic and Molecular Bases of Inherited Disease, McGraw-Hill, New York, 2001, Chapter 77], an inherited metabolic disorder (OMIM 261600) causing mental retardation due to deficiency of the enzyme l-phenylalanine hydroxylase (EC 1.14.16.1). Previous in vivo studies of recombinant PAL demonstrated a lowering of blood l-phenylalanine levels; yet, the metabolic effect was not sustained due to protein degradation and immunogenicity [C.N. Sarkissian, Z. Shao, F. Blain, R. Peevers, H. Su, R. Heft, T.M. Chang, C.R. Scriver, A different approach to treatment of phenylketonuria:phenylalanine degradation with recombinant phenylalanine ammonia lyase, Proc. Natl. Acad. Sci. USA 96 (1999) 2339; J.A. Hoskins, G. Jack, H.E. Wade, R.J. Peiris, E.C. Wright, D.J. Starr, J. Stern, Enzymatic control of phenylalanine intake in phenylketonuria, Lancet 1 (1980) 392; C.M. Ambrus, S. Anthone, C. Horvath, K. Kalghatgi, A.S. Lele, G. Eapen, J.L. Ambrus, A.J. Ryan, P. Li, Extracorporeal enzyme reactors for depletion of phenylalanine in phenylketonuria, Ann. Intern. Med. 106 (1987) 531]. Here, we report the 1.6A three-dimensional structure of Rhodosporidium toruloides PAL, structure-based molecular engineering, pegylation of PAL, as well as in vitro and in vivo PKU mouse model studies on pegylated PAL formulations. Our results show that pegylation of R. toruloides PAL leads to promising therapeutic efficacy after subcutaneous injection by enhancing the in vivo activity, lowering plasma phenylalanine, and leading to reduced immunogenicity. The three-dimensional structure of PAL provides a

  2. Effects of chemical modification on in vitro rate and extent of food starch digestion: an attempt to discover a slowly digested starch.

    Science.gov (United States)

    Wolf, B W; Bauer, L L; Fahey, G C

    1999-10-01

    Differences in glycemic and insulinemic responses to dietary starch are directly related to the rate of starch digestion. Chemical modification of starch may allow for the production of a slowly digested starch that could be used for the treatment of certain medical modalities. An in vitro method was utilized to evaluate the effects of chemical modification on the rate and extent of raw and cooked starch digestion. The extent of starch digestion was significantly reduced by dextrinization, etherification, and oxidation. However, the rate of starch digestion was not significantly affected by chemical modification. For most modified starches, as the degree of modification increased, the extent of digestion decreased, suggesting an increase in the amount of resistant starch. The results of this study suggest that chemically modified starch has a metabolizable energy value of <16.7 kJ/g. Chemically modified starch ingredients may serve as a good source of resistant starch in human and animal diets.

  3. Chemical characterization of chars developed from thermochemical treatment of Kentucky bluegrass seed screenings.

    Science.gov (United States)

    Griffith, Stephen M; Banowetz, Gary M; Gady, David

    2013-08-01

    Seed mill screenings would be a considerable biofeedstock source for bioenergy and char production. Char produced from the gasification of residues resulting from cleaning of grass seed and small grains could be recycled to a cropping system as a soil amendment if chemical characterization determined that the gasification process had not produced or concentrated deleterious chemical or physical factors that might harm the environment, crop growth or yield. Previous reports have shown that char derived from the pyrolysis of a variety of biomass feedstocks has potential to enhance soil quality by pH adjustment, mineral amendment, and improved soil porosity. The objective of this research was to characterize char produced from Kentucky bluegrass seed mill screenings (KBss) by a small-scale gasification unit, operated at temperatures between 600 and 650°C, with respect to polycyclic aromatic hydrocarbons, selected heavy metals, as well as other physical and chemical characteristics, and determine its suitability for agricultural application as a soil amendment. We utilized KBss as a model for seed and grain-cleaning residues with the understanding that chemical and physical characteristics of char produced by gasification or other cleaning residues may differ based on soil and environmental conditions under which the crops were produced. Our results support the hypothesis that KBss char could be applied in a cropping system without toxic environmental consequences and serve multiple purposes, such as; recycling critical plant macro- and micro-nutrients back to existing cropland, enhancing soil carbon sequestration, managing soil pH, and improving water holding capacity. Crop field trails need to be implemented to further test these hypotheses.

  4. Volatile organic chemical emissions from carpet cushions: Screening measurements. Final report

    Energy Technology Data Exchange (ETDEWEB)

    Hodgson, A.T.; Phan, T.A.

    1994-05-01

    The US Consumer Product Safety Commission (CPSC) has received complaints from consumers regarding the occurrence of adverse health effects following the installation of new carpeting (Schachter, 1990). Carpet systems are suspected of emitting chemicals which may be the cause of these complaints, as well as objectionable odors. Carpets themselves have been shown to emit a variety of volatile organic compounds (VOCs). The objective of this study was to screen the representative samples of carpet cushions for emissions of individual VOCS, total VOCs (TVOC), formaldehyde, and, for the two types of polyurethane cushions, isomers of toluene diisocyanate (TDI). The measurements of VOCS, TVOC and formaldehyde were made over six-hour periods using small-volume (4-L) dynamic chambers. Sensitive gas chromatography-mass spectrometry (GC-MS) techniques were used to identify many of the VOCs emitted by the cushion samples and to obtain quantitative estimates of the emission rates of selected compounds. Separate screening measurements were conducted for TDI. The data from the screening measurements were used by the CPSC`s Health Sciences Laboratory to help design and conduct week-long measurements of emission rates of selected compounds.

  5. Dermal permeation data and models for the prioritization and screening-level exposure assessment of organic chemicals

    Science.gov (United States)

    High throughput screening (HTS) models are being developed and applied to prioritize chemicals for more comprehensive exposure and risk assessment. Dermal pathways are possible exposure routes to humans for thousands of chemicals found in personal care products and the indoor env...

  6. Chemical modification of L-asparaginase from Cladosporium sp. for improved activity and thermal stability.

    Science.gov (United States)

    Mohan Kumar, N S; Kishore, Vijay; Manonmani, H K

    2014-01-01

    L-Asparaginase (ASNase), an antileukemia enzyme, is facing problems with antigenicity in the blood. Modification of L-asparaginase from Cladosporium sp. was tried to obtain improved stability and improved functionality. In our experiment, modification of the enzyme was tried with bovine serum albumin, ovalbumin by crosslinking using glutaraldehyde, N-bromosuccinimide, and mono-methoxy polyethylene glycol. Modified enzymes were studied for activity, temperature stability, rate constants (kd), and protection to proteolytic digestion. Modification with ovalbumin resulted in improved enzyme activity that was 10-fold higher compared to native enzyme, while modification with bovine serum albumin through glutaraldehyde cross-linking resulted in high stability of L-asparaginase that was 8.5- and 7.62-fold more compared to native enzyme at 28°C and 37°C by the end of 24 hr. These effects were dependent on the quantity of conjugate formed. Modification also markedly prolonged L-asparaginase half-life and serum stability. N-Bromosuccinimide-modified ASNase presented greater stability with prolonged in vitro half-life of 144 hr to proteolytic digestion relative to unmodified enzyme (93 h). The present work could be seen as producing a modified L-asparaginase with improved activity and stability and can be a potential source for developing therapeutic agents for cancer treatment.

  7. Data-driven prioritization of chemicals for various water types using suspect screening LC-HRMS.

    Science.gov (United States)

    Sjerps, Rosa M A; Vughs, Dennis; van Leerdam, Jan A; ter Laak, Thomas L; van Wezel, Annemarie P

    2016-04-15

    For the prioritization of more than 5200 anthropogenic chemicals authorized on the European market, we use a large scale liquid chromatography-high resolution mass spectrometry (LC-HRMS) suspect screening study. The prioritization is based on occurrence in 151 water samples including effluent, surface water, ground water and drinking water. The suspect screening linked over 700 detected compounds with known accurate masses to one or multiple suspects. Using a prioritization threshold and removing false positives reduced this to 113 detected compounds linked to 174 suspects, 24 compounds reflect a confirmed structure by comparison with the pure reference standard. The prioritized compounds and suspects are relevant for detailed risk assessments after confirmation of their identity. Only one of the 174 prioritized compounds and suspects is mentioned in water quality regulations, and only 20% is mentioned on existing lists of potentially relevant chemicals. This shows the complementarity to commonly used target-based methods. The semi-quantitative total concentration, expressed as internal standard equivalents of detected compounds linked to suspects, in effluents is approximately 10 times higher than in surface waters, while ground waters and drinking waters show the lowest response. The average retention time, a measure for hydrophobicity, of the detected compounds per sample decreased from effluent to surface- and groundwater to drinking water, confirming the occurrence of more polar compounds in drinking water. The semi-quantitative total concentrations exceed the conservative and precautionary threshold of toxicological concern. Therefore, adverse effects of mixtures cannot be neglected without a more thorough risk assessment.

  8. Chemical biology drug sensitivity screen identifies sunitinib as synergistic agent with disulfiram in prostate cancer cells.

    Directory of Open Access Journals (Sweden)

    Kirsi Ketola

    Full Text Available BACKGROUND: Current treatment options for castration- and treatment-resistant prostate cancer are limited and novel approaches are desperately needed. Our recent results from a systematic chemical biology sensitivity screen covering most known drugs and drug-like molecules indicated that aldehyde dehydrogenase inhibitor disulfiram is one of the most potent cancer-specific inhibitors of prostate cancer cell growth, including TMPRSS2-ERG fusion positive cancers. However, the results revealed that disulfiram alone does not block tumor growth in vivo nor induce apoptosis in vitro, indicating that combinatorial approaches may be required to enhance the anti-neoplastic effects. METHODS AND FINDINGS: In this study, we utilized a chemical biology drug sensitivity screen to explore disulfiram mechanistic details and to identify compounds potentiating the effect of disulfiram in TMPRSS2-ERG fusion positive prostate cancer cells. In total, 3357 compounds including current chemotherapeutic agents as well as drug-like small molecular compounds were screened alone and in combination with disulfiram. Interestingly, the results indicated that androgenic and antioxidative compounds antagonized disulfiram effect whereas inhibitors of receptor tyrosine kinase, proteasome, topoisomerase II, glucosylceramide synthase or cell cycle were among compounds sensitizing prostate cancer cells to disulfiram. The combination of disulfiram and an antiangiogenic agent sunitinib was studied in more detail, since both are already in clinical use in humans. Disulfiram-sunitinib combination induced apoptosis and reduced androgen receptor protein expression more than either of the compounds alone. Moreover, combinatorial exposure reduced metastatic characteristics such as cell migration and 3D cell invasion as well as induced epithelial differentiation shown as elevated E-cadherin expression. CONCLUSIONS: Taken together, our results propose novel combinatorial approaches to inhibit

  9. Chemical Biology Drug Sensitivity Screen Identifies Sunitinib as Synergistic Agent with Disulfiram in Prostate Cancer Cells

    Science.gov (United States)

    Ketola, Kirsi; Kallioniemi, Olli; Iljin, Kristiina

    2012-01-01

    Background Current treatment options for castration- and treatment-resistant prostate cancer are limited and novel approaches are desperately needed. Our recent results from a systematic chemical biology sensitivity screen covering most known drugs and drug-like molecules indicated that aldehyde dehydrogenase inhibitor disulfiram is one of the most potent cancer-specific inhibitors of prostate cancer cell growth, including TMPRSS2-ERG fusion positive cancers. However, the results revealed that disulfiram alone does not block tumor growth in vivo nor induce apoptosis in vitro, indicating that combinatorial approaches may be required to enhance the anti-neoplastic effects. Methods and Findings In this study, we utilized a chemical biology drug sensitivity screen to explore disulfiram mechanistic details and to identify compounds potentiating the effect of disulfiram in TMPRSS2-ERG fusion positive prostate cancer cells. In total, 3357 compounds including current chemotherapeutic agents as well as drug-like small molecular compounds were screened alone and in combination with disulfiram. Interestingly, the results indicated that androgenic and antioxidative compounds antagonized disulfiram effect whereas inhibitors of receptor tyrosine kinase, proteasome, topoisomerase II, glucosylceramide synthase or cell cycle were among compounds sensitizing prostate cancer cells to disulfiram. The combination of disulfiram and an antiangiogenic agent sunitinib was studied in more detail, since both are already in clinical use in humans. Disulfiram-sunitinib combination induced apoptosis and reduced androgen receptor protein expression more than either of the compounds alone. Moreover, combinatorial exposure reduced metastatic characteristics such as cell migration and 3D cell invasion as well as induced epithelial differentiation shown as elevated E-cadherin expression. Conclusions Taken together, our results propose novel combinatorial approaches to inhibit prostate cancer cell

  10. Structural, chemical surface and transport modifications of regenerated cellulose dense membranes due to low-dose {gamma}-radiation

    Energy Technology Data Exchange (ETDEWEB)

    Vazquez, M.I. [Grupo de Caracterizacion Electrocinetica en Membranas e Interfases, Departamento de Fisica Aplicada I, Facultad de Ciencias, Universidad de Malaga, E-29071 Malaga (Spain); Heredia-Guerrero, J.A., E-mail: jose.alejandro@icmse.csic.es [Instituto de Ciencia de Materiales de Sevilla, Centro Mixto CSIC-Universidad de Sevilla, Avda, Americo Vespuccio 49, 41092 Sevilla (Spain); Galan, P. [Grupo de Caracterizacion Electrocinetica en Membranas e Interfases, Departamento de Fisica Aplicada I, Facultad de Ciencias, Universidad de Malaga, E-29071 Malaga (Spain); Benitez, J.J. [Instituto de Ciencia de Materiales de Sevilla, Centro Mixto CSIC-Universidad de Sevilla, Avda, Americo Vespuccio 49, 41092 Sevilla (Spain); Benavente, J. [Grupo de Caracterizacion Electrocinetica en Membranas e Interfases, Departamento de Fisica Aplicada I, Facultad de Ciencias, Universidad de Malaga, E-29071 Malaga (Spain)

    2011-04-15

    Research highlights: {yields} Low dose {gamma}-radiation causes slight structural, chemical and morphological changes on regenerated cellulose films. {yields} Induced structural changes increase the fragility of irradiated films. {yields} Structural modifications reduce ion permeability of films. - Abstract: Modifications caused in commercial dense regenerated cellulose (RC) flat membranes by low-dose {gamma}-irradiation (average photons energy of 1.23 MeV) are studied. Slight structural, chemical and morphological surface changes due to irradiation in three films with different RC content were determined by ATR-FTIR, XRD, XPS and AFM. Also, the alteration of their mechanical elasticity has been studied. Modification of membrane performance was determined from solute diffusion coefficient and effective membrane fixed charge concentration obtained from NaCl diffusion measurements. Induced structural changes defining new and effective fracture propagation directions are considered to be responsible for the increase of fragility of irradiated RC membranes. The same structural changes are proposed to explain the reduction of the membrane ion permeability through a mechanism involving either ion pathways elongation and/or blocking.

  11. Effect of modification temperature on starch oxidation and its physico-chemical properties

    Directory of Open Access Journals (Sweden)

    Sławomir Pietrzyk

    2012-12-01

    Full Text Available Corn starch was oxidised by hydrogen peroxide at temperatures 20, 30, 40 and 50°C. The oxidised starches were examined for the content of carboxyl groups, carbonyl groups, amylose and for water binding capacity and water solubility. Susceptibility to retrogradation and pasting characteristics were also determined. The results indicate that the effectiveness of oxidation process increased with increased temperature of modification. Temperature of modification influenced content of amylose in oxidised starch. Water binding capacity at 60 and 80°C and water solubility at 80°C increased with increased temperature of modification. Starch oxidised at 50°C had the lowest susceptibility to retrogradation and had the highest rheological stability.  

  12. Enhanced Metal Contacts to Carbon Nanotube Networks through Chemical and Physical Modification

    Science.gov (United States)

    Cox, Nathanael David

    Carbon nanotubes (CNTs) are an emerging class of nano-structured carbon materials which are currently being studied for applications which would benefit from their desirable electrical and mechanical properties. Potential benefits such as improved current density, flexure tolerance, weight savings, and even radiation tolerance have led to their implementation into numerous devices and structures, many of which are slated for use in space environments. The role of CNTs can be quite diverse, with varied CNT electronic-types and morphologies dictated by the specific application. Despite numerous CNT types and morphologies employed by these technologies, a common link between nearly all of these devices and structures is metal contact to CNTs, where the metal components often provide the link between the carbon nanotubes and the external system. In this work, a variety of CNT-metal systems were characterized in terms of metal morphology analysis and CNT-metal electrical and mechanical interactions, in response to chemical and structural modifications. A large portion of the work additionally focuses on ion irradiation environments. A diverse number of experiments related to CNT-metal interactions will be discussed. For instance, electrochemical interactions between ion-irradiated single-wall CNTs (SWCNTs) and metal salt solutions were utilized to selectively deposit Au nanoparticles (Au-NPs) onto the SWCNTs. A direct correlation was established between defect density and Au-NP areal density, resulting in a method for rapid spatial profiling of ion-irradiation induced defects in SWCNTs. The effect of ion irradiation on the CNT-metal interface was also investigated and it was found that the contact resistance of Ag-SWCNT structures increases, while the specific contact resistance decreases. The increase in overall contact resistance was attributed to increased series resistance in the system due to damage of the bulk SWCNT films, while the decrease in specific contact

  13. Comparison of some effects of modification of a polylactide surface layer by chemical, plasma, and laser methods

    Energy Technology Data Exchange (ETDEWEB)

    Moraczewski, Krzysztof, E-mail: kmm@ukw.edu.pl [Department of Materials Engineering, Kazimierz Wielki University, Department of Materials Engineering, ul. Chodkiewicza 30, 85-064 Bydgoszcz (Poland); Rytlewski, Piotr [Department of Materials Engineering, Kazimierz Wielki University, Department of Materials Engineering, ul. Chodkiewicza 30, 85-064 Bydgoszcz (Poland); Malinowski, Rafał [Institute for Engineering of Polymer Materials and Dyes, ul. M. Skłodowskiej–Curie 55, 87-100 Toruń (Poland); Żenkiewicz, Marian [Department of Materials Engineering, Kazimierz Wielki University, Department of Materials Engineering, ul. Chodkiewicza 30, 85-064 Bydgoszcz (Poland)

    2015-08-15

    Highlights: • We modified polylactide surface layer with chemical, plasma or laser methods. • We tested selected properties and surface structure of modified samples. • We stated that the plasma treatment appears to be the most beneficial. - Abstract: The article presents the results of studies and comparison of selected properties of the modified PLA surface layer. The modification was carried out with three methods. In the chemical method, a 0.25 M solution of sodium hydroxide in water and ethanol was utilized. In the plasma method, a 50 W generator was used, which produced plasma in the air atmosphere under reduced pressure. In the laser method, a pulsed ArF excimer laser with fluency of 60 mJ/cm{sup 2} was applied. Polylactide samples were examined by using the following techniques: scanning electron microscopy (SEM), atomic force microscopy (AFM), goniometry and X-ray photoelectron spectroscopy (XPS). Images of surfaces of the modified samples were recorded, contact angles were measured, and surface free energy was calculated. Qualitative and quantitative analyses of chemical composition of the PLA surface layer were performed as well. Based on the survey it was found that the best modification results are obtained using the plasma method.

  14. Modification of the surface electronic and chemical properties of Pt(111) by subsurface 3d transition metals

    DEFF Research Database (Denmark)

    Kitchin, J. R.; Nørskov, Jens Kehlet; Barteau, M. A.;

    2004-01-01

    The modification of the electronic and chemical properties of Pt(111) surfaces by subsurface 3d transition metals was studied using density-functional theory. In each case investigated, the Pt surface d-band was broadened and lowered in energy by interactions with the subsurface 3d metals......, resulting in weaker dissociative adsorption energies of hydrogen and oxygen on these surfaces. The magnitude of the decrease in adsorption energy was largest for the early 3d transition metals and smallest for the late 3d transition metals. In some cases, dissociative adsorption was calculated...

  15. Bentonite chemical modification for use in industrial effluents; Modificacao quimica de bentonita para uso em efluentes industriais

    Energy Technology Data Exchange (ETDEWEB)

    Laranjeira, E.; Pinto, M.R.O.; Rodrigues, D.P.; Costa, B.P.; Guimaraes, P.L.F. [Universidade Estadual da Paraiba (DQ/CCT/UEPB), Campina Grande (Brazil). CCT. Dept. de Quimica

    2010-07-01

    The present work aims at synthesizing organoclays using a layered silicate of regional importance, bentonite clay, for the treatment of industrial effluents. The choice of clay to be organophilized was based on cation exchange capacity (CEC). Bentonite with higher CTC was called AN 35 (92 meq/100 g), and therefore was the one that suffered the chemical modification with salt cetyl trimethyl ammonium Cetremide, provided by Vetec.The unmodified and modified clays were characterized by FTIR and XDR. The data obtained through the characterizations confirmed the acquisition of bentonite organoclay thus suggesting its subsequent application in the treatment of industrial effluents. (author)

  16. Carbon dots (C-dots) from cow manure with impressive subcellular selectivity tuned by simple chemical modification.

    Science.gov (United States)

    D'Angelis do E S Barbosa, Cintya; Corrêa, José R; Medeiros, Gisele A; Barreto, Gabrielle; Magalhães, Kelly G; de Oliveira, Aline L; Spencer, John; Rodrigues, Marcelo O; Neto, Brenno A D

    2015-03-23

    Improved cellular selectivity for nucleoli staining was achieved by simple chemical modification of carbon dots (C-dots) synthesized from waste carbon sources such as cow manure (or from glucose). The C-dots were characterized and functionalized (amine-passivated) with ethylenediamine, affording amide bonds that resulted in bright green fluorescence. The new modified C-dots were successfully applied as selective live-cell fluorescence imaging probes with impressive subcellular selectivity and the ability to selectively stain nucleoli in breast cancer cell lineages (MCF-7). The C-dots were also tested in four other cellular models and showed the same cellular selection in live-cell imaging experiments.

  17. Surface etching, chemical modification and characterization of silicon nitride and silicon oxide - Selective functionalization of Si

    NARCIS (Netherlands)

    Liu, Li Hong; Michalak, David J.; Chopra, Tatiana P.; Pujari, Sidharam P.; Zuilhof, Han

    2016-01-01

    The ability to selectively chemically functionalize silicon nitride (Si3N4) or silicon dioxide (SiO2) surfaces after cleaning would open interesting technological applications. In order to achieve this goal, the chemical composition of surfaces needs to be careful

  18. Chemical modifications of graphene and their influence on properties of polyurethane composites: a review

    Science.gov (United States)

    Włodarczyk, D.; Urban, M.; Strankowski, M.

    2016-10-01

    Polyurethane composites are materials of great interest nowadays due to their wide range of available forms and applications in industry. Controlling and achieving unique properties via matrix modifications and addition of various specific nanofillers seems be one of the key elements to success. The purpose of this work is to briefly present some examples of graphene nanoderivatives, their syntheses, properties and influence on polyurethane matrix after application. Structural, mechanical and electrical properties of graphene nanofillers were analyzed before and after implementation into polymer matrices. Additionally properties of obtained composites were considered in the context of shape memory. The first chapter presents methods of synthesizing carbon nanofillers and some structure investigations via x-ray Diffraction (XRD), Fourier transform infrared (FTIR) and Raman spectroscopy. The second part discusses influence of graphene modifications on polymer structure and changes in thermomechanical properties via stress-strain tests and Thermogravimetry (TG).

  19. High-Throughput Screening of Chemical Effects on Steroidogenesis Using H295R Human Adrenocortical Carcinoma Cells.

    Science.gov (United States)

    Karmaus, Agnes L; Toole, Colleen M; Filer, Dayne L; Lewis, Kenneth C; Martin, Matthew T

    2016-04-01

    Disruption of steroidogenesis by environmental chemicals can result in altered hormone levels causing adverse reproductive and developmental effects. A high-throughput assay using H295R human adrenocortical carcinoma cells was used to evaluate the effect of 2060 chemical samples on steroidogenesis via high-performance liquid chromatography followed by tandem mass spectrometry quantification of 10 steroid hormones, including progestagens, glucocorticoids, androgens, and estrogens. The study employed a 3 stage screening strategy. The first stage established the maximum tolerated concentration (MTC; ≥ 70% viability) per sample. The second stage quantified changes in hormone levels at the MTC whereas the third stage performed concentration-response (CR) on a subset of samples. At all stages, cells were prestimulated with 10 µM forskolin for 48 h to induce steroidogenesis followed by chemical treatment for 48 h. Of the 2060 chemical samples evaluated, 524 samples were selected for 6-point CR screening, based in part on significantly altering at least 4 hormones at the MTC. CR screening identified 232 chemical samples with concentration-dependent effects on 17β-estradiol and/or testosterone, with 411 chemical samples showing an effect on at least one hormone across the steroidogenesis pathway. Clustering of the concentration-dependent chemical-mediated steroid hormone effects grouped chemical samples into 5 distinct profiles generally representing putative mechanisms of action, including CYP17A1 and HSD3B inhibition. A distinct pattern was observed between imidazole and triazole fungicides suggesting potentially distinct mechanisms of action. From a chemical testing and prioritization perspective, this assay platform provides a robust model for high-throughput screening of chemicals for effects on steroidogenesis.

  20. Automated screening for small organic ligands using DNA-encoded chemical libraries.

    Science.gov (United States)

    Decurtins, Willy; Wichert, Moreno; Franzini, Raphael M; Buller, Fabian; Stravs, Michael A; Zhang, Yixin; Neri, Dario; Scheuermann, Jörg

    2016-04-01

    DNA-encoded chemical libraries (DECLs) are collections of organic compounds that are individually linked to different oligonucleotides, serving as amplifiable identification barcodes. As all compounds in the library can be identified by their DNA tags, they can be mixed and used in affinity-capture experiments on target proteins of interest. In this protocol, we describe the screening process that allows the identification of the few binding molecules within the multiplicity of library members. First, the automated affinity selection process physically isolates binding library members. Second, the DNA codes of the isolated binders are PCR-amplified and subjected to high-throughput DNA sequencing. Third, the obtained sequencing data are evaluated using a C++ program and the results are displayed using MATLAB software. The resulting selection fingerprints facilitate the discrimination of binding from nonbinding library members. The described procedures allow the identification of small organic ligands to biological targets from a DECL within 10 d.

  1. Chemical library screening using a SPR-based inhibition in solution assay: simulations and experimental validation.

    Science.gov (United States)

    Choulier, Laurence; Nominé, Yves; Zeder-Lutz, Gabrielle; Charbonnier, Sebastian; Didier, Bruno; Jung, Marie-Louise; Altschuh, Danièle

    2013-09-17

    We have developed a surface plasmon resonance (SPR)-based inhibition in solution assay (ISA) to search for inhibitors of the medium affinity (KD = 0.8 μM) interaction between an E6-derived peptide (E6peptide) immobilized on the sensor and a PDZ domain (MAGI-1 PDZ1) in the mobile phase. DZ domains are widespread protein-protein interaction modules that recognize the C-terminus of various partners. Simulations indicated that relatively low compound concentrations (10 μM) and limited peptide densities (Rmax < 200 resonance units) should allow the detection of inhibitors with a target affinity close to 100 μM, which was then demonstrated experimentally. ISA screening, carried out on the Prestwick Chemical Library® (1120 compounds), identified 36 compounds that inhibited the interaction by more than 5%. Concentration-dependent ISA, carried out on a subset of 19 potential inhibitors, indicated that 13 of these indeed affected the interaction between MAGI-1 PDZ1 and the E6peptide. No effect was observed for 84 compounds randomly chosen among noninhibitors. One of the four best inhibitors was a peptide binder, and three were PDZ binders with KD in the 10-50 μM range. We propose that a medium (μM) affinity between the target and surface-bound partner is optimal for SPR-based ISA screening.

  2. Discovery of two new inhibitors of Botrytis cinerea chitin synthase by a chemical library screening.

    Science.gov (United States)

    Magellan, Hervé; Boccara, Martine; Drujon, Thierry; Soulié, Marie-Christine; Guillou, Catherine; Dubois, Joëlle; Becker, Hubert F

    2013-09-01

    Chitin synthases polymerize UDP-GlcNAC to form chitin polymer, a key component of fungal cell wall biosynthesis. Furthermore, chitin synthases are desirable targets for fungicides since chitin is absent in plants and mammals. Two potent Botrytis cinerea chitin synthase inhibitors, 2,3,5-tri-O-benzyl-d-ribose (compound 1) and a 2,5-functionalized imidazole (compound 2) were identified by screening a chemical library. We adapted the wheat germ agglutinin (WGA) test for chitin synthase activity detection to allow miniaturization and robotization of the screen. Both identified compounds inhibited chitin synthases in vitro with IC50 values of 1.8 and 10μM, respectively. Compounds 1 and 2 were evaluated for their antifungal activity and were found to be active against B. cinerea BD90 strain with MIC values of 190 and 100μM, respectively. Finally, we discovered that both compounds confer resistance to plant leaves against the attack of the fungus by reducing the propagation of lesions by 37% and 23%, respectively. Based on the inhibitory properties found in different assays, compounds 1 and 2 can be considered as antifungal hit inhibitors of chitin synthase, allowing further optimization of their pharmacological profile to improve their antifungal properties.

  3. Chemical and metabolomic screens identify novel biomarkers and antidotes for cyanide exposure.

    Science.gov (United States)

    Nath, Anjali K; Roberts, Lee D; Liu, Yan; Mahon, Sari B; Kim, Sonia; Ryu, Justine H; Werdich, Andreas; Januzzi, James L; Boss, Gerry R; Rockwood, Gary A; MacRae, Calum A; Brenner, Matthew; Gerszten, Robert E; Peterson, Randall T

    2013-05-01

    Exposure to cyanide causes a spectrum of cardiac, neurological, and metabolic dysfunctions that can be fatal. Improved cyanide antidotes are needed, but the ideal biological pathways to target are not known. To understand better the metabolic effects of cyanide and to discover novel cyanide antidotes, we developed a zebrafish model of cyanide exposure and scaled it for high-throughput chemical screening. In a screen of 3120 small molecules, we discovered 4 novel antidotes that block cyanide toxicity. The most potent antidote was riboflavin. Metabolomic profiling of cyanide-treated zebrafish revealed changes in bile acid and purine metabolism, most notably by an increase in inosine levels. Riboflavin normalizes many of the cyanide-induced neurological and metabolic perturbations in zebrafish. The metabolic effects of cyanide observed in zebrafish were conserved in a rabbit model of cyanide toxicity. Further, humans treated with nitroprusside, a drug that releases nitric oxide and cyanide ions, display increased circulating bile acids and inosine. In summary, riboflavin may be a novel treatment for cyanide toxicity and prophylactic measure during nitroprusside treatment, inosine may serve as a biomarker of cyanide exposure, and metabolites in the bile acid and purine metabolism pathways may shed light on the pathways critical to reversing cyanide toxicity.

  4. A Chemical Screen Identifies Novel Compounds That Overcome Glial-Mediated Inhibition Of Neuronal Regeneration

    Science.gov (United States)

    Usher, Lynn C.; Johnstone, Andrea; Ertürk, Ali; Hu, Ying; Strikis, Dinara; Wanner, Ina B.; Moorman, Sanne; Lee, Jae-Wook; Min, Jaeki; Ha, Hyung-Ho; Duan, Yuanli; Hoffman, Stanley; Goldberg, Jeffrey L.; Bradke, Frank; Chang, Young-Tae; Lemmon, Vance P.; Bixby, John L.

    2010-01-01

    A major barrier to regeneration of central nervous system (CNS) axons is the presence of growth-inhibitory proteins associated with myelin and the glial scar. To identify chemical compounds with the ability to overcome the inhibition of regeneration, we screened a novel triazine library, based on the ability of compounds to increase neurite outgrowth from cerebellar neurons on inhibitory myelin substrates. The screen produced 4 “hit compounds”, which act with nM potency on several different neuronal types, and on several distinct substrates relevant to glial inhibition. Moreover, the compounds selectively overcome inhibition rather than promote growth in general. The compounds do not affect neuronal cAMP levels, PKC activity, or EGFR activation. Interestingly, one of the compounds alters microtubule dynamics and increases microtubule density in both fibroblasts and neurons. This same compound promotes regeneration of dorsal column axons after acute lesions, and potentiates regeneration of optic nerve axons after nerve crush in vivo. These compounds should provide insight into the mechanisms through which glial-derived inhibitors of regeneration act, and could lead to the development of novel therapies for CNS injury. PMID:20357120

  5. High-Throughput Chemical Screens Identify Disulfiram as an Inhibitor of Human Glioblastoma Stem Cells

    Science.gov (United States)

    Hothi, Parvinder; Martins, Timothy J.; Chen, LiPing; Deleyrolle, Loic; Yoon, Jae-Geun; Reynolds, Brent; Foltz, Greg

    2012-01-01

    Glioblastoma Multiforme (GBM) continues to have a poor patient prognosis despite optimal standard of care. Glioma stem cells (GSCs) have been implicated as the presumed cause of tumor recurrence and resistance to therapy. With this in mind, we screened a diverse chemical library of 2,000 compounds to identify therapeutic agents that inhibit GSC proliferation and therefore have the potential to extend patient survival. High-throughput screens (HTS) identified 78 compounds that repeatedly inhibited cellular proliferation, of which 47 are clinically approved for other indications and 31 are experimental drugs. Several compounds (such as digitoxin, deguelin, patulin and phenethyl caffeate) exhibited high cytotoxicity, with half maximal inhibitory concentrations (IC50) in the low nanomolar range. In particular, the FDA approved drug for the treatment of alcoholism, disulfiram (DSF), was significantly potent across multiple patient samples (IC50 of 31.1 nM). The activity of DSF was potentiated by copper (Cu), which markedly increased GSC death. DSF–Cu inhibited the chymotrypsin-like proteasomal activity in cultured GSCs, consistent with inactivation of the ubiquitin-proteasome pathway and the subsequent induction of tumor cell death. Given that DSF is a relatively non-toxic drug that can penetrate the blood-brain barrier, we suggest that DSF should be tested (as either a monotherapy or as an adjuvant) in pre-clinical models of human GBM. Data also support targeting of the ubiquitin-proteasome pathway as a therapeutic approach in the treatment of GBM. PMID:23165409

  6. Engineering a Chemical Switch into the Light-driven Proton Pump Proteorhodopsin by Cysteine Mutagenesis and Thiol Modification.

    Science.gov (United States)

    Harder, Daniel; Hirschi, Stephan; Ucurum, Zöhre; Goers, Roland; Meier, Wolfgang; Müller, Daniel J; Fotiadis, Dimitrios

    2016-07-25

    For applications in synthetic biology, for example, the bottom-up assembly of biomolecular nanofactories, modules of specific and controllable functionalities are essential. Of fundamental importance in such systems are energizing modules, which are able to establish an electrochemical gradient across a vesicular membrane as an energy source for powering other modules. Light-driven proton pumps like proteorhodopsin (PR) are excellent candidates for efficient energy conversion. We have extended the versatility of PR by implementing an on/off switch based on reversible chemical modification of a site-specifically introduced cysteine residue. The position of this cysteine residue in PR was identified by structure-based cysteine mutagenesis combined with a proton-pumping assay using E. coli cells overexpressing PR and PR proteoliposomes. The identified PR mutant represents the first light-driven proton pump that can be chemically switched on/off depending on the requirements of the molecular system.

  7. Differential effects of defined chemical modifications on antigenic and pharmacological activities of scorpion alpha and beta toxins.

    Science.gov (United States)

    el Ayeb, M; Darbon, H; Bahraoui, E M; Vargas, O; Rochat, H

    1986-03-03

    Specific chemical modifications of scorpion alpha and beta toxins have been used to study the involvement of particular residues in both the pharmacological and the antigenic sites of these toxins. Modification by 1,2-cyclohexanedione of arginine-27 of a beta toxin, Centruroides suffusus suffusus toxin II, drastically decrease the antigenic activity without any influence on the pharmacological activity. Conversely, modification by the same reagent of arginine-2 of an alpha toxin, Androctonus australis Hector toxin III, led to a 100-times less pharmacologically potent derivative and did not induce a significant loss of antigenic activity. Excision of the N-terminal pentapeptide of another alpha toxin, Buthus occitanus mardochei toxin III, by pepsin digestion led to a non-toxic derivative retaining full antigenic activity. Thus, the N-terminal part of the conserved hydrophobic surface of the toxin is highly implicated in the pharmacological activity, whereas the region of arginine-27, located in the alpha helix situated on the back surface, opposite the conserved hydrophobic region, is fully implicated in the antigenic activity and is far from the pharmacological site. These results are good arguments in favor of the idea that in scorpion toxins the surfaces implicated in the pharmacological and the antigenic activities do not overlap. Since the antigenic sites are present in highly variable sequence the development of an efficient polyvalent serotherapy is questionable.

  8. Chemical modification and pH dependence of kinetic parameters to identify functional groups in a glucosyltransferase from Strep. Mutans

    Energy Technology Data Exchange (ETDEWEB)

    Bell, J.E.; Leone, A.; Bell, E.T.

    1986-05-01

    A glucosyltransferase, forming a predominantly al-6 linked glucan, was partially purified from the culture filtrate of S. mutans GS-5. The kinetic properties of the enzyme, assessed using the transfer of /sup 14/C glucose from sucrose into total glucan, were studied at pH values from pH 3.5 to 6.5. From the dependence of km on pH, a group with pKa = 5.5 must be protonated to maximize substrate binding. From plots of V/sub max/ vs pH two groups, with pKa's of 4.5 and 5.5 were indicated. The results suggest the involvement of either two carboxyl groups (one protonated, one unprotonated in the native enzyme) or a carboxyl group (unprotonated) and some other protonated group such as histidine, cysteine. Chemical modification studies showed that Diethylyrocarbonate (histidine specific) had no effect on enzyme activity while modification with p-phydroxy-mercuribenzoate or iodoacetic acid (sulfhydryl reactive) and carbodimide reagents (carboxyl specific) resulted in almost complete inactivation. Activity loss was dependent upon time of incubation and reagent concentration. The disaccharide lylose, (shown to be an inhibitor of the enzyme with similar affinity to sucrose) offers no protection against modification by the sulfhydryl reactive reagents.

  9. Comparison of three marine screening tests and four Oslo and Paris Commission procedures to evaluate toxicity of offshore chemicals

    Energy Technology Data Exchange (ETDEWEB)

    Weideborg, M.; Vik, E.A.; Oefjord, G.D.; Kjoennoe, O. [Aquateam-Norwegian Water Technology Centre A/S, Oslo (Norway)

    1997-02-01

    The results from the screening toxicity tests Artemia salina, Microtox{reg_sign}, and Mitochondria RET test were compared with those obtained from OSPAR (Oslo and Paris Commissions)-authorized procedures for testing of offshore chemicals (Skeletonema costatum, Acartia tonsa, Abra alba, and Corophium volutator). In this study 82 test substances (26 non-water soluble) were included. The Microtox test was found to be the most sensitive of the three screening tests. Microtox and Mitochondria RET test results showed good correlation with results from Acartia and Skeletonema testing, and it was concluded that the Microtox test was a suitable screening test as a base for assessment of further testing, especially regarding water-soluble chemicals. Sensitivity of Artemia salina to the tested chemicals was too low for it to be an appropriate bioassay organism for screening testing. A very good correlation was found between the results obtained with the Skeletonema and Acartia tests. The results indicated no need for more than one of the Skeletonema or Acartia tests if the Skeletonema median effective concentration or Acartia median lethal concentration was greater than 200 mg/L. The sediment-reworker tests (A. Alba or C. volutator) for chemicals that are likely to end up in the sediments (non-water soluble or surfactants) should be performed, independent of results from screening tests and other OSPAR species.

  10. Surface Modification of α-Fe Metal Particles by Chemical Surface Coating

    Institute of Scientific and Technical Information of China (English)

    2003-01-01

    The structure of α-Fe metal magnetic recording particles coated with silane coupling agents have been studied by TEM, FT-IR, EXAFS, Mossbauer. The results show that a close, uniform, firm and ultra thin layer, which is beneficial to the magnetic and chemical stability, has been formed by the cross-linked chemical bond Si-O-Si. And the organic molecule has chemically bonded to the particle surface, which has greatly affected the surface Fe atom electronic structure. Furthermore, the covalent bond between metal particle surface and organic molecule has obvious effect on the near edge structure of the surface Fe atoms.

  11. Thermally reversible thermoset materials based on the chemical modification of alternating aliphatic polyketones

    NARCIS (Netherlands)

    Araya Hermosilla, Rodrigo Andrés

    2016-01-01

    This thesis focused on the synthesis and characterization of different kinds of reversible thermosets and thermoset nanocomposite materials by using alternating aliphatic polyketone (PK) as raw material. Fundamental knowledge was generated regarding the molecular design of new polymers via chemical

  12. S-(2-Succinyl)cysteine: a novel chemical modification of tissue proteins by a Krebs cycle intermediate.

    Science.gov (United States)

    Alderson, Nathan L; Wang, Yuping; Blatnik, Matthew; Frizzell, Norma; Walla, Michael D; Lyons, Timothy J; Alt, Nadja; Carson, James A; Nagai, Ryoji; Thorpe, Suzanne R; Baynes, John W

    2006-06-01

    S-(2-Succinyl)cysteine (2SC) has been identified as a chemical modification in plasma proteins, in the non-mercaptalbumin fraction of human plasma albumin, in human skin collagen, and in rat skeletal muscle proteins and urine. 2SC increases in human skin collagen with age and is increased in muscle protein of diabetic vs. control rats. The concentration of 2SC in skin collagen and muscle protein correlated strongly with that of the advanced glycation/lipoxidation end-product (AGE/ALE), N(epsilon)-(carboxymethyl)lysine (CML). 2SC is formed by a Michael addition reaction of cysteine sulfhydryl groups with fumarate at physiological pH. Fumarate, but not succinate, inactivates the sulfhydryl enzyme, glyceraldehyde-3-phosphate dehydrogenase in vitro, in concert with formation of 2SC. 2SC is the first example of spontaneous chemical modification of protein by a metabolic intermediate in the Krebs cycle. These observations identify fumarate as an endogenous electrophile and suggest a role for fumarate in regulation of metabolism.

  13. QUANTUM-CHEMICAL MODIFICATIONS OF SURFACE:NEW METHODS FOR PROTECTING MATERIALS FROM CORROSION

    Institute of Scientific and Technical Information of China (English)

    R. T. Malkhasyan

    2001-01-01

    A new method of corrosion-resistant coating of technical iron is presented. Processingby vibrationally excited hydrogen molecules of the iron surface covered with oxide filmof a-Fe2O3 results in modification of surface by creating a film of amorphous ironon it. The presence of iron films with crystalline and amorphous phases, having thedifferent Fermi levels, leads tO formation of potential differences between them. Thispotential difference is opposite to the external electric field, resulting in decrease ofanode current and increase of corrosion resistance.

  14. Electrochemical impedance spectroscopy for graphene surface modification and protein translocation through the chemically modified graphene nanopore

    Science.gov (United States)

    Tiwari, Purushottam; Shan, Yuping; Wang, Xuewen; Darici, Yesim; He, Jin

    2014-03-01

    The multilayer graphene surface has been modified using mercaptohexadecanoic acid (MHA) and 1,2-dimyristoyl-sn-glycero-3-phosphoethanolamine-N-[methoxy(polyethylene glycol)-750] (DPPE-PEG750). The surface modifications are evaluated using electrochemical impedance spectroscopy (EIS). EIS measurements show the better graphene surface passivation with DPPE-PEG750 than with MHA. After modification with ferritin, the MHA modified surface shows greater charge transfer resistance (Rct) change than DPPE-PEG750 modified surface. Based on these results the translocations of ferritin through modified graphene nanopore with diameter 5-20 nm are studied. The translocation is more successful through DPPE-PEG750 modified graphene nanopore. This concludes that that the attachment of ferritin to DPPE-PEG750 modified graphene nanopore is not significant compared to MHA modified pore for the ferritin translocation hindrance. These results nicely correlate with the EIS data for respective Rct change of ferritin modified surfaces. P. Tiwari would like to thank FIU School of Integrated Science & Humanity, College Arts & Sciences for the research assistantship.

  15. Investigations of chemical modifications of amino-terminated organic films on silicon substrates and controlled protein immobilization.

    Science.gov (United States)

    Kim, Joonyeong; Cho, Joungmo; Seidler, Paul M; Kurland, Nicholas E; Yadavalli, Vamsi K

    2010-02-16

    Fourier transform infrared spectroscopy by grazing-angle attenuated total reflection (FTIR-GATR), ellipsometry, atomic force microscopy (AFM), UV-visible spectroscopy, and fluorescence microscopy were employed to investigate chemical modifications of amino-terminated organic thin films on silicon substrates, protein immobilization, and the biological activity and hydrolytic stability of immobilized proteins. Amino-terminated organic films were prepared on silicon wafers by self-assembling 3-aminopropyltriethoxysilane (APTES) in anhydrous toluene. Surface amino groups were derivatized into three different linkers: N-hydroxysuccinimide (NHS) ester, hydrazide, and maleimide ester groups. UV-visible absorption measurements and fluorescence microscopy revealed that more than 40% of surface amino groups were chemically modified. Protein immobilization was carried out on modified APTES films containing these linkers via coupling with primary amines (-NH(2)) in intact monoclonal rabbit immunoglobulin G (IgG), the aldehyde (-CHO) of an oxidized carbohydrate residue in IgG, or the sulfhydryl (-SH) of fragmented half-IgG, respectively. FTIR spectra contain vibrational signatures of these functional groups present in modified APTES films and immobilized IgGs. Changes in the APTES film thickness after chemical modifications and protein immobilization were also observed by ellipsometric measurements. The biological activity and long-term hydrolytic stability of immobilized IgGs on modified APTES films were estimated by fluorescence measurements of an adsorbed antigen, fluorescein isothiocyanate (FITC)-labeled goat anti-rabbit IgG (FITC-Ab). Our results indicate that the FITC-Ab binding capacity of half-IgG immobilized via maleimide groups is greater than that of the oxidized IgG and the intact IgG immobilized via hydrazide and NHS ester groups, respectively. In addition, IgGs immobilized using all coupling chemistries were hydrolytically stable in phosphate-buffered saline (PBS).

  16. Chemical modification of bitumen heavy ends and their non-fuel uses

    Energy Technology Data Exchange (ETDEWEB)

    Moschopedis, S.E.; Speight, J.G.

    1976-01-01

    Bitumen asphaltenes undergo a variety of simple chemical conversions. For example, asphaltenes can be oxidized, sulfonated, sulfomethylated, halogenated, and phosphorylated. The net result is the introduction of functional entities into the asphaltene structure which confers interesting properties on the products for which a variety of uses are proposed.

  17. Laser assisted modification and chemical metallization of electron-beam deposited ceria thin films

    Energy Technology Data Exchange (ETDEWEB)

    Krumov, E., E-mail: emodk@clf.bas.bg [Central Laboratory of Photoprocesses ' Acad. Jordan Malinowski' , Bulgarian Academy of Sciences, Acad. Georgy Bonchev Str., bl. 109, 1113 Sofia (Bulgaria); Starbov, N.; Starbova, K. [Central Laboratory of Photoprocesses ' Acad. Jordan Malinowski' , Bulgarian Academy of Sciences, Acad. Georgy Bonchev Str., bl. 109, 1113 Sofia (Bulgaria); Perea, A.; Solis, J. [Instituto de Optica ' Daza de Valdes' , CSIC, 28006 Madrid (Spain)

    2009-11-15

    Excimer laser processing is applied for tailoring the surface morphology and phase composition of CeO{sub 2} ceramic thin films. E-beam evaporation technique is used to deposit samples on stainless steel and silicate glass substrates. The films are then irradiated with ArF* excimer laser pulses under different exposure conditions. Scanning electron microscopy, optical spectrophotometry, X-ray diffractometry and EDS microanalysis are used to characterize the non-irradiated and laser-processed films. Upon UV laser exposure there is large increase of the surface roughness that is accompanied by photo-darkening and ceria reduction. It is shown that the laser induced changes in the CeO{sub 2} films facilitate the deposition of metal nano-aggregates in a commercial copper electroless plating bath. The significance of laser modification as a novel approach for the production of CeO{sub 2} based thin film catalysts is discussed.

  18. Specific physical and chemical properties of two modifications of poly(N-vinylcaprolcatam)

    Science.gov (United States)

    Chihacheva, I. P.; Timaeva, O. I.; Kuz'micheva, G. M.; Dorohov, A. V.; Lobanova, N. A.; Amarantov, S. V.; Podbel'skiy, V. V.; Serousov, V. E.; Sadovskaya, N. V.

    2016-05-01

    Two modifications of poly(N-vinylcaprolactam)—PVCL25 and PVCL40 (drying of a PVCL solution at 25 and 40°C, respectively)—as powdered films and their solutions were systematically investigated for the first time. Powders were studied by X-ray diffraction, IR spectroscopy, scanning electron microscopy, low-temperature krypton adsorption, and differential scanning calorimetry. Solutions were studied by smallangle X-ray scattering and dynamic light scattering. It was demonstrated that powders of PVCL25 and PVCL40 differ in the characteristics of the sub- and microstructure and in the water content and the solutions differ in the particle size. The relationships between the characteristics of the systems in the solid and liquid state and between the hydrodynamic diameter of PVCL particles in solution and their coagulation time were found.

  19. Chemical modification of TiO2 surfaces with methylsilanes and characterization by infrared absorption spectroscopy

    Science.gov (United States)

    Finklea, H. O.; Vithanage, R.

    1982-01-01

    Infrared absorption spectra of methylsilanes bonded to a TiO2 powder were obtained. The reacting silanes include Me sub (4-n)SiX sub n (n=1-4; X=Cl, OMe) and hexamethyldisilazane (HMDS). Reactions were performed on hydroxylated-but-anhydrous TiO2 surfaces in the gas phase. IR spectra confirm the presence of a bonded silane layer. Terminal surface OH groups are found to react more readily than bridging OH groups. By-products of the modification adsorp tenaciously to the surface. The various silanes show only small differences in their ability to sequester surface OH groups. Following hydrolysis in moist air, Si-OH groups are observed only for the tetrafunctional silanes.

  20. Protein adsorption to graphene surfaces controlled by chemical modification of the substrate surfaces.

    Science.gov (United States)

    Kamiya, Yasutaka; Yamazaki, Kenji; Ogino, Toshio

    2014-10-01

    We have investigated effects of the support substrate surfaces on properties of the attached graphene flakes by observing protein adsorption to the graphene surfaces on SiO2/Si substrates that are modified with self-assembled monolayers to control their hydrophilicity. Using atomic force microscopy operated in aqueous environment, we found that high-density clusters of agglomerated avidin molecules form on the graphene flakes in the areas supported by a hydrophobic substrate surface, whereas very low density of large avidin clusters form at the edge of graphene flakes in the area supported by a hydrophilic surface. These results demonstrate that hydrophilicity of the support surface affects hydrophilicity of the graphene surface also in aqueous environment and that surface modification of the support substrate is a useful technique to control protein adsorption phenomena on graphene surfaces for realization of high sensitive graphene biosensors.

  1. Comparative temporal analysis of multiwalled carbon nanotube oxidation reactions: Evaluating chemical modifications on true nanotube surface

    Science.gov (United States)

    Pacheco, Flávia G.; Cotta, Alexandre A. C.; Gorgulho, Honória F.; Santos, Adelina P.; Macedo, Waldemar A. A.; Furtado, Clascídia A.

    2015-12-01

    The influence of extensive purification on oxidized multiwalled carbon nanotube surface composition was studied through the characterization and differentiation of the actual surface submitted to three oxidation methods: microwave-assisted acid oxidation, hydrogen peroxide reflux, and Fenton reaction. The oxidized samples were purified by a multi-step procedure including the sequential use of basic reflux and dispersion in dimethylformamide (DMF). The results showed a significant increase in the amount of oxidation debris with hydrogen peroxide and Fenton reaction times longer than 8 h and strong surface characteristic modification. With regard to sample purification, basic reflux led to a reduction in oxygenated group concentration of only 10% in the samples treated by acid oxidation. On the other hand, the subsequent use of DMF led to a further decrease in concentration of 39%, proving to be a more efficient method for the removal of oxidation debris.

  2. An evaluation of chemical screening test kits for lead in paint

    Energy Technology Data Exchange (ETDEWEB)

    Oglesby, L.S.

    1996-04-01

    The Residential Lead-Based Paint Hazard Reduction Act (Title X) requires abatement and management of lead-based paint. The purpose of this study was to evaluate three chemical screening test kits using materials and methods from one study and subjecting the results to the statistical analysis of another. The three kits were used to predict the presence of lead in paint at ten weight concentrations from 0.04 to 3.97%. Paint was applied to four wood boards yielding a sample size of 40. Four boards were painted with lead-free paint and used as blanks. All of the boards were tested with the three test kits by an untrained individual having no knowledge of the actual lead content. Sensitivity, specificity, and false positive and negative rates were calculated for the test kit results. The manufactures` detection limits, the observed sensitivity ranged from 1.00 to 0.80, specificity ranged from 1.00 to 0.42, false positive ranged from 0 to 58%, and false negatives ranged from 0 to 20%. At the 0.5% Federal threshold level, the observed sensitivity ranged from 1.00 to 0.94, specificity ranged from 1.00 to 0.5, false positives ranged from 0 to 11.1%, and false negatives ranged from 0 to 20%. The observed false positive and false negative rates for all three kits were found to be significantly lower than those reported in a previous study. These results indicate that the kits perform very well at the Federal threshold, with two of the kits having false negative rates below 12.5% and false positive rates of 3.13%. These results indicate that these two kits would probably be acceptable screening tests for lead in paint.

  3. AOP: An R Package For Sufficient Causal Analysis in Pathway-based Screening of Drugs and Chemicals for Adversity

    Science.gov (United States)

    Summary: How can I quickly find the key events in a pathway that I need to monitor to predict that a/an beneficial/adverse event/outcome will occur? This is a key question when using signaling pathways for drug/chemical screening in pharma-cology, toxicology and risk assessment. ...

  4. Screening ToxCast™ Phase I Chemicals in a Mouse Embryonic Stem Cell Adherent Cell Differentiation and Cytotoxicity (ACDC) Assay

    Science.gov (United States)

    An Adherent Cell Differentiation and Cytotoxicity (ACDC) in vitro assay with mouse embryonic stem cells was used to screen the ToxCast Phase I chemical library for effects on cellular differentiation and cell number. The U.S. Environmental Protection Agency (EPA) established the ...

  5. Screening of 397 chemicals and development of a quantitative structure-activity relationship model for androgen receptor antagonism

    DEFF Research Database (Denmark)

    Vinggaard, Annemarie; Niemelä, Jay Russell; Wedebye, Eva Bay;

    2008-01-01

    We have screened 397 chemicals for human androgen receptor (AR) antagonism by a sensitive reporter gene assay to generate data for the development of a quantitative structure-activity relationship (QSAR) model. A total of 523 chemicals comprising data on 292 chemicals from our laboratory and data...... by the synthetic androgen R1881. The MultiCASE expert system was used to construct a QSAR model for AR antagonizing potential. A "5 Times, 2-Fold 50% Cross Validation" of the model showed a sensitivity of 64%, a specificity of 84%, and a concordance of 76%. Data for 102 chemicals were generated for an external...... validation of the model resulting in a sensitivity of 57%, a specificity of 98%, and a concordance of 92% of the model. The model was run on a set of 176103 chemicals, and 47% were within the domain of the model. Approximately 8% of chemicals was predicted active for AR antagonism. We conclude...

  6. Physical and chemical modification of the surface of Venus by windblown particles

    Science.gov (United States)

    Greeley, Ronald; Marshall, John R.; Pollack, James B.

    1987-01-01

    The results of simulations of the Venusian surface environment involving windblown grains are presented which show that significant chemical and physical changes may occur even in the slow-moving winds recorded on Venus. The edges of grains beome worn and shed comminuted debris, which collects on weathered surfaces and grains alike. The resulting transfer of material from loose grains to bedrock surfaces (and vice versa) could yield misleading results on rock composition; moreover, the generation of comminuted debris would enhance chemical reactions that could affect the composition of the atmosphere. The results are thus relevant in assessing rates of surface degradation, the evolution of small-scale surface features as seen in images returned from the Soviet Venera missions, and in the interpretation of compositional data for surface materials.

  7. Modifications of chemical functional groups of Pandanus amaryllifolius Roxb and its effect towards biosorption of heavy metals

    Science.gov (United States)

    Abdullah, Mohd. Zamri; Ismail, Siti Salwa

    2015-07-01

    The utilization of non-living biomass as an alternative biosorbent for heavy metal removal has gain a tremendous consideration through the years. Pandanus amaryllifolius Roxb or pandan leaves, which is widely used as food additives in the South East Asia region, has been selected for its viability in the said effort due to the presence of chemical functional groups on its cellular network that enables the sorption to occur. In order to elucidate the possible mechanisms participated during the heavy metal removal process, the biosorbent undergone a series of modification techniques to alter the chemical functional groups present on its constituent. From the outcome of the chemically-modified biosorbent being subjected to the contact with metal cations, nitrogen- and oxygen-containing groups present on the biosorbent are believed to be responsible for the metal uptake to occur through complexation mechanism. Modifying amine groups causes 14% reduction of Cu(II) uptake, whereas removing protein element increases the uptake to 26% as compared to the unmodified biosorbent. Also, scanning electron micrographs further suggested that the adsorption mechanism could perform in parallel, as attributed to the evidence of porous structure throughout the biosorbent fibrous nature.

  8. Modifications of chemical functional groups of Pandanus amaryllifolius Roxb and its effect towards biosorption of heavy metals

    Energy Technology Data Exchange (ETDEWEB)

    Abdullah, Mohd Zamri, E-mail: zamriab@petronas.com.my; Ismail, Siti Salwa [Chemical Engineering Department, Universiti Teknologi PETRONAS, 31750 Bandar Seri Iskandar, Perak (Malaysia)

    2015-07-22

    The utilization of non-living biomass as an alternative biosorbent for heavy metal removal has gain a tremendous consideration through the years. Pandanus amaryllifolius Roxb or pandan leaves, which is widely used as food additives in the South East Asia region, has been selected for its viability in the said effort due to the presence of chemical functional groups on its cellular network that enables the sorption to occur. In order to elucidate the possible mechanisms participated during the heavy metal removal process, the biosorbent undergone a series of modification techniques to alter the chemical functional groups present on its constituent. From the outcome of the chemically-modified biosorbent being subjected to the contact with metal cations, nitrogen- and oxygen-containing groups present on the biosorbent are believed to be responsible for the metal uptake to occur through complexation mechanism. Modifying amine groups causes 14% reduction of Cu(II) uptake, whereas removing protein element increases the uptake to 26% as compared to the unmodified biosorbent. Also, scanning electron micrographs further suggested that the adsorption mechanism could perform in parallel, as attributed to the evidence of porous structure throughout the biosorbent fibrous nature.

  9. Physico-chemical Conditions of the Surface Modification Process of Steels by Vanadium, Carbon and Nitrogen

    Directory of Open Access Journals (Sweden)

    N.A. Harchenko

    2014-11-01

    Full Text Available Theoretical calculations of the physical and chemical conditions of the nitrogenvanading process of steels are performed. The diagrams of the equilibrium composition of the reaction medium are presented. The phase composition of gaseous and condensed states of the systems, the optimum saturation temperature and mixture composition are derived. The optimal temperature range of nitrogenvanading of steels is established as follows: 1100-1300 K.

  10. Ionic Liquids and Cellulose: Dissolution, Chemical Modification and Preparation of New Cellulosic Materials

    Directory of Open Access Journals (Sweden)

    Mehmet Isik

    2014-07-01

    Full Text Available Due to its abundance and a wide range of beneficial physical and chemical properties, cellulose has become very popular in order to produce materials for various applications. This review summarizes the recent advances in the development of new cellulose materials and technologies using ionic liquids. Dissolution of cellulose in ionic liquids has been used to develop new processing technologies, cellulose functionalization methods and new cellulose materials including blends, composites, fibers and ion gels.

  11. Sisal fibers: surface chemical modification using reagent obtained from a renewable source; characterization of hemicellulose and lignin as model study.

    Science.gov (United States)

    Megiatto, Jackson D; Hoareau, William; Gardrat, Christian; Frollini, Elisabete; Castellan, Alain

    2007-10-17

    Sisal fibers have one of the greatest potentials among other lignocellulosic fibers to reinforce polymer matrices in composites. Sisal fibers have been modified to improve their compatibility with phenolic polymer matrices using furfuryl alcohol (FA) and polyfurfuryl alcohols (PFA) that can be obtained from renewable sources. The modification corresponded first to oxidation with ClO 2, which reacts mainly with guaiacyl and syringyl units of lignin, generating o- and p-quinones and muconic derivatives, followed by reaction with FA or PFA. The FA and PFA modified fibers presented a thin similar layer, indicating the polymer character of the coating. The untreated and treated sisal fibers were characterized by (13)C CP-MAS NMR spectrometry, thermal analysis, and scanning electron microscopy. Furthermore, for a better understanding of the reactions involved in the FA and PFA modifications, the sisal lignin previously extracted was also submitted to those reactions and characterized. The characterization of isolated lignin and hemicellulose provides some information on the chemical structure of the main constitutive macrocomponents of sisal fibers, such information being scarce in the literature.

  12. Determining copper and lead binding in Larrea tridentata through chemical modification and X-ray absorption spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Polette, L.; Gardea-Torresdey, J.L.; Chianelli, R. [Univ. of Texas, El Paso, TX (United States). Dept. of Chemistry; Pickering, I.J.; George, G.N. [Stanford Synchrotron Radiation Lab., Menlo Park, CA (United States)

    1997-12-31

    Metal contamination in soils has become a widespread problem. Emerging technologies, such as phytoremediation, may offer low cost cleanup methods. The authors have identified a desert plant, Larrea tridentata (creosote bush), which naturally grows and uptakes copper and lead from a contaminated area near a smelting operation. They determined, through chemical modification of carboxyl groups with methanol, that these functional groups may be responsible for a portion of copper(II) binding. In contrast, lead binding was minimally affected by modification of carboxyl groups. X-ray absorption spectroscopy studies conducted at Stanford Synchrotron Radiation Laboratory (SSRL) further support copper binding to oxygen-coordinated ligands and also imply that the binding is not solely due to phytochelatins. The EXAFS data indicate the presence of both Cu-O and Cu-S back scatters, no short Cu-Cu interactions, but with significant Cu-Cu back scattering at 3.7 {angstrom} (unlike phytochelatins with predominantly Cu-S coordination and short Cu-Cu interactions at 2.7 {angstrom}). Cu EXAFS of roots and leaves also vary depending on the level of heavy metal contamination in the environment from which the various creosote samples were obtained. In contrast, Pb XANES data of roots and leaves of creosote collected from different contaminated sites indicate no difference in valence states or ligand coordination.

  13. New insights into the biological properties of Crocus sativus L.: chemical modifications, human monoamine oxidases inhibition and molecular modeling studies.

    Science.gov (United States)

    De Monte, Celeste; Carradori, Simone; Chimenti, Paola; Secci, Daniela; Mannina, Luisa; Alcaro, Francesca; Petzer, Anél; N'Da, Clarina I; Gidaro, Maria Concetta; Costa, Giosuè; Alcaro, Stefano; Petzer, Jacobus P

    2014-07-23

    Although there are clinical trials and in vivo studies in literature regarding the anxiolytic and antidepressant activities of the components of Crocus sativus L., their effects on the human monoamine oxidases (hMAO-A and hMAO-B), enzymes which are involved in mental disorders and neurodegenerative diseases, have not yet been investigated. We have thus examined the hMAO inhibitory activities of crocin and safranal (the most important active principles in saffron) and, subsequently, designed a series of safranal derivatives to evaluate which chemical modifications confer enhanced inhibition of the hMAO isoforms. Docking simulations were performed in order to identify key molecular recognitions of these inhibitors with both isoforms of hMAO. In this regard, different mechanisms of action were revealed. This study concludes that safranal and crocin represent useful leads for the discovery of novel hMAO inhibitors for the clinical management of psychiatric and neurodegenerative disorders.

  14. Microstructural modification of nc-Si/SiO{sub x} films during plasma-enhanced chemical vapor deposition

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, X.W. [State Key Laboratory of Silicon Materials Science, Zhejiang University, Hangzhou 310027 (China)

    2005-07-01

    Nanocrystalline-silicon embedded silicon oxide films are prepared by plasma-enhanced chemical vapor deposition (PECVD) at 300 C without post-heat treatment. Measurements of XPS, IR, XRD, and HREM are performed. Microstructural modifications are found occurring throughout the film deposition. The silica network with a high oxide state is suggested to be formed directly under the abduction of the former deposited layer, rather than processing repeatedly from the original low-oxide state of silica. Nanocrystalline silicon particles with a size of 6-10 nm are embedded in the SiO{sub x} film matrix, indicating the potential application in Si-based optoelectronic integrity. (copyright 2005 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  15. Chemical modification of chitosan film via surface grafting of citric acid molecular to promote the biomineralization

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Yang, E-mail: liuyang@cczu.edu.cn [Institute of Biomedical Engineering and Health Sciences, Changzhou University, Changzhou 213164 (China); Engineering Research Center of Nano-Geo Materials of Ministry of Education, China University of Geosciences, Wuhan 430074 (China); School of Materials Science and Engineering, South China University of Technology, Guangzhou 510641 (China); Shen, Xin; Zhou, Huan [Institute of Biomedical Engineering and Health Sciences, Changzhou University, Changzhou 213164 (China); Wang, Yingjun [School of Materials Science and Engineering, South China University of Technology, Guangzhou 510641 (China); Deng, Linhong, E-mail: dlh@cczu.edu.cn [Institute of Biomedical Engineering and Health Sciences, Changzhou University, Changzhou 213164 (China)

    2016-05-01

    Graphical abstract: - Highlights: • Chitosan film was modified by surface grafting of citric acid. • The modified film has good hydrophilicity and moisture-retaining capacity. • The citric acid grafting treatment significantly promote the biomineralization. • MC3T3-E1 osteoblasts research confirms the biocompatibility of the film. - Abstract: We develop a novel chitosan–citric acid film (abbreviated as CS–CA) suitable for biomedical applications in this study. In this CS–CA film, the citric acid, which is a harmless organic acid has been extensively investigated as a modifying agent on carbohydrate polymers, was cross-linked by 1-Ethyl-3-(3-dimethyl aminopropyl) carbodiimide (EDC) and N-hydroxysuccinimide (NHS) onto the surface of chitosan (CS) film. Fourier transform infrared spectroscopy (FTIR) and X-ray photoelectron spectroscopy (XPS) confirms the graft copolymerization of the modified chitosan film (CS–CA). Surface wettability, moisturizing performance, the capacity of mineralization in vitro and biocompatibility of the films were characterized. After modification, this CS–CA film has good hydrophilicity. It is very evident that the citric acid grafting treatment significantly promotes the biomineralization of the chitosan based substrates. Cell experiments show that the MC3T3-E1 osteoblasts can adhere and proliferate well on the surface of CS–CA film. This CS–CA film, which can be prepared in large quantities and at low cost, should have potential application in bone tissue engineering.

  16. Chemical modification of chitosan film via surface grafting of citric acid molecular to promote the biomineralization

    Science.gov (United States)

    Liu, Yang; Shen, Xin; Zhou, Huan; Wang, Yingjun; Deng, Linhong

    2016-05-01

    We develop a novel chitosan-citric acid film (abbreviated as CS-CA) suitable for biomedical applications in this study. In this CS-CA film, the citric acid, which is a harmless organic acid has been extensively investigated as a modifying agent on carbohydrate polymers, was cross-linked by 1-Ethyl-3-(3-dimethyl aminopropyl) carbodiimide (EDC) and N-hydroxysuccinimide (NHS) onto the surface of chitosan (CS) film. Fourier transform infrared spectroscopy (FTIR) and X-ray photoelectron spectroscopy (XPS) confirms the graft copolymerization of the modified chitosan film (CS-CA). Surface wettability, moisturizing performance, the capacity of mineralization in vitro and biocompatibility of the films were characterized. After modification, this CS-CA film has good hydrophilicity. It is very evident that the citric acid grafting treatment significantly promotes the biomineralization of the chitosan based substrates. Cell experiments show that the MC3T3-E1 osteoblasts can adhere and proliferate well on the surface of CS-CA film. This CS-CA film, which can be prepared in large quantities and at low cost, should have potential application in bone tissue engineering.

  17. Effect of chemical modification on carbon dioxide adsorption property of mesoporous silica.

    Science.gov (United States)

    Zhao, Yi; Shen, Yanmei; Bai, Lu

    2012-08-01

    Three adsorbents were prepared by different modification methods, which were grafting silica gel with (3-aminopropyl) trimethoxysilane, grafting silica gel with acrylamide polymer, and impregnating silica gel with acrylamide polymer, respectively. The characterization of materials was carried out by N(2) adsorption experiments, Fourier transform infrared spectroscopy, scanning electron microscopy, thermo-gravimetric analysis, and elemental analyses. The results showed that the amine group was successfully loaded on all three modified adsorbents; among that, the polymer-modified silica adsorbents had higher amine content and larger surface area than the aminopropyl-grafted silica adsorbent and displayed higher thermal stability than the other polymer-modified silica materials previously reported. The CO(2) adsorption/desorption experiments performed at 25°C by TGA-DSC method showed that the highest CO(2) adsorption capacity (0.98 mmol/g) was observed for the polymer-impregnated silica adsorbent. CO(2) adsorbed on all samples was completely desorbed by purging with inert gas at 60°C except for the aminopropyl-grafted silica material, which showed the highest enthalpy of CO(2) adsorption.

  18. Isocyanate-terminated Polyethers Toughened Epoxy Resin: Chemical Modification, Thermal Properties, and Mechanical Strength

    Institute of Scientific and Technical Information of China (English)

    CAI Haopeng; WANG Jun; WANG Xiang; XU Renxin

    2007-01-01

    The toughening of the diglycidyl ether of bisphenol A epoxy resin with isocyanateterminated polyethers (ITPE) was investigated. The progress of the reaction and the structural changes during modification process were studied using FTIR spectroscopy. The studies support the proposition that TDI (tolylene diisocyanate) acts as a coupling agent between the epoxy and polyethers, forming a urethane linkage with the former and the latter, respectively. Me THPA-cured ER/ITPs blends were characterized using dynamic mechanical analysis (DMA) and thermogravimetric analysis (TGA). It is indicated the glass transition temperature (Tg) of systems was lower than the Tg of pure epoxy resin and overfull ITPE separated from the modified epoxy resin and formed another phase at an ITPE-content of more than 10wt%. The thermal stability was decreased by the introduction of ITPE. The impact strength and the flexural strength of the cured modifiedepoxy increased with increasing the ITPE content and a maximum plateau value of about 24.03 kJ/m2 and 130.56 MPa was measured in 10wt% ITPE. From scanning electron microscopy (SEM) studies of the fractrue surfaces of ER/ITPE systems, the nature of the micromechanisms responsible for the increases in toughness of the systems was identified.

  19. Zebrafish chemical screening reveals the impairment of dopaminergic neuronal survival by cardiac glycosides.

    Directory of Open Access Journals (Sweden)

    Yaping Sun

    Full Text Available Parkinson's disease is a neurodegenerative disorder characterized by the prominent degeneration of dopaminergic (DA neurons among other cell types. Here we report a first chemical screen of over 5,000 compounds in zebrafish, aimed at identifying small molecule modulators of DA neuron development or survival. We find that Neriifolin, a member of the cardiac glycoside family of compounds, impairs survival but not differentiation of both zebrafish and mammalian DA neurons. Cardiac glycosides are inhibitors of Na(+/K(+ ATPase activity and widely used for treating heart disorders. Our data suggest that Neriifolin impairs DA neuronal survival by targeting the neuronal enriched Na(+/K(+ ATPase α3 subunit (ATP1A3. Modulation of ionic homeostasis, knockdown of p53, or treatment with antioxidants protects DA neurons from Neriifolin-induced death. These results reveal a previously unknown effect of cardiac glycosides on DA neuronal survival and suggest that it is mediated through ATP1A3 inhibition, oxidative stress, and p53. They also elucidate potential approaches for counteracting the neurotoxicity of this valuable class of medications.

  20. Antibiotic pigment from desert soil actinomycetes; biological activity, purification and chemical screening

    Directory of Open Access Journals (Sweden)

    Selvameenal L

    2009-01-01

    Full Text Available An actinomycete strain, Streptomyces hygroscopicus subsp. ossamyceticus (strain D10 was isolated from Thar Desert soil, Rajasthan during the year 2006 and found to produce a yellow color pigment with antibiotic activity. Crude pigment was produced from strain D10 by solid state fermentation using wheat bran medium followed by extraction with ethyl acetate. The antimicrobial activity of the crude pigment was evaluated against drug resistant pathogens such as methicillin-resistant Staphylococcus aureus, vancomycin-resistant Staphylococcus aureus, extended spectrum b-lactamase producing cultures of Escherichia coli, Pseudomonas aeruginosa and Klebsiella sp. About 420 mg of crude pigment was produced per 10 g of wheat bran medium. In the disc diffusion method the crude ethyl acetate extract showed a minimum of 10 mm inhibition against Klebsiella sp. and maximum of 19 mm of inhibition against Escherichia coli. The crude pigment was partially purified using thin layer chromatography with the solvent system chloroform:methanol (30:70 and the Rf value was calculated as 0.768. Antimicrobial activity of the partially purified compound from thin layer chromatography was determined using the bioautography method. The purified pigment showed minimum of 15 mm inhibition against Klebsiella sp. and a maximum of 23 mm of inhibition against vancomycin-resistant Staphylococcus aureus in the disc diffusion method. Based on the results of chemical screening, the pigment was tentatively identified as group of sugar containing molecules.

  1. Structural and light-emission modification in chemically-etched porous silicon

    Energy Technology Data Exchange (ETDEWEB)

    Navarro-Urrios, D.; Oton, C.J. [Departamento de Fisica Basica, University of La Laguna, Avda. Astrofisico Fco. Sanchez, La Laguna (Spain); INFM and Dipartimento di Fisica, University of Trento, Via Sommarive 14, Povo, Trento (Italy); Perez-Padron, C.; Lorenzo, E.; Capuj, N.E. [Departamento de Fisica Basica, University of La Laguna, Avda. Astrofisico Fco. Sanchez, La Laguna (Spain); Gaburro, Z.; Pavesi, L. [INFM and Dipartimento di Fisica, University of Trento, Via Sommarive 14, Povo, Trento (Italy)

    2005-06-01

    After electrochemical etching, we have made a study of the effects generated on p{sup +}-type porous silicon layers when they are left in presence of the electrolyte for different post-etching times. Using an interferometric technique, we have monitored the change of its porosity during the post-etch process due to a chemical dissolution mechanism. These data are complemented with a study of photoluminescence and transmission electron microscopy measurements for different post-etching times. (copyright 2005 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  2. Studies on chemical modification of papain by 5-chlorosulfonyl-2-oxobenzimidazole as biotin model compound

    OpenAIRE

    石橋, 文秀; 森藤, 昌樹; 根来, 千晴; 園田, 章; 片山, あずさ; 武部, 靖

    2009-01-01

     5-chlorosulfonyl-2-oxobenzimidazole(1) was synthesized.  On adding 1 to the suspension of papain in acetonitrile containing formamide, 1 was introduced into the papain in a yield of 7%, suggesting that 1 modified papain chemically to give 2-oxobenzimidazolesulfonyl papain(OBI- papain).  Also, it was found in-terestingly that papain activity of OBI-papain was maintained and that SH group in the active center in the large cleft of papain was free.  Accordingly, It expects that OBI-papain might...

  3. Controlled chemical and morphological surface modifications via pulsed plasma polymerizations: Synthesis of ultrahydrophobic surfaces

    Science.gov (United States)

    Qiu, Haibo

    The RF plasma polymerization of saturated linear and cyclic perfluoroalkane monomers and vinyl acetic acid were studied in this dissertation. Film chemical compositions, deposition rates, surface wettabilities and morphologies were characterized as functions of various plasma processing conditions. Large progressive changes in chemical compositions with sequential variations in plasma duty cycle were demonstrated in polymerization of both perfluoroalkane and vinyl acetic acid monomers. As anticipated, polymer films obtained from the perfluorocarbon monomers exhibited a general trend towards more linear structures with decreasing plasma duty cycles. However, completely unexpectedly, ultrahydrophobic films were obtained from some of these monomers under restricted duty cycle and power input conditions. SEM and XPS characterizations revealed that a rough, fibrous-like surface morphology is responsible for this ultrahydrophobicity, as opposed to unusual chemical compositions. The growth of the fibrous surface is believed to arise from nucleation and hillock-like growth patterns on selectively activated sites of the growing polymer film. Surface mobility of plasma generated reactive species apparently plays an important role in the growth of the fibrous ultrahydrophobic surfaces, as shown by substrate temperature studies. Additionally, the present study revealed a number of interesting new observations of significant differences in the chemical compositions and deposition rates of polymer films obtained from the diverse range of perfluorocarbon monomers employed in this work. The ultrahydrophobic fluorocarbon films discovered in this investigation were evaluated for use in several biomaterial applications. The results obtained show excellent marine antifouling properties for these surfaces, as documented in ocean testing experiments. These surfaces have also been shown to be useful in controlling protein and peptide surface adsorptions, as well as in the inflammatory

  4. Chemical surface modification of glass beads for the treatment of paper machine process waters

    Energy Technology Data Exchange (ETDEWEB)

    Jradi, Khalil, E-mail: khalil.jradi@uqtr.c [Centre de Recherche en Pates et Papiers, Universite du Quebec a Trois Rivieres, 3351 boul. des forges, C.P. 500, Trois Rivieres, QC, G9A-5H7 (Canada); Daneault, Claude [Canada Research Chair in Value-Added Paper Manufacturing (Canada); Chabot, Bruno [Centre de Recherche en Pates et Papiers, Universite du Quebec a Trois Rivieres, 3351 boul. des forges, C.P. 500, Trois Rivieres, QC, G9A-5H7 (Canada)

    2011-04-29

    Adsorption of detrimental contaminants on a solid sorbent is proposed to remove these contaminants from process waters to increase water recycling and reduce effluent loads in the papermaking industry. A self-assembly process of attaching (covalent grafting) cationic aminosilane molecules to glass beads was investigated. The existence and the hydrolytic stability of self-assembled monolayers and multilayers were confirmed by X-Ray Photoelectron Spectroscopy and contact angle measurements. Effects of reaction time and curing on aminosilane layer structures are also discussed. The curing step after silanization seems to be crucial in the hydrophobization of the quaternary ammonium silane coated onto glass beads, and curing could affect the final chemical structure of the ammonium groups of grafted organosilane. Results indicated that modified glass beads have a strong hydrophobicity, which is attributed to the hydrophobic property of the longest carbon chain grafted onto the glass surface. Adsorption of a model contaminant (stearic acid) onto chemically modified glass beads was determined using colloidal titration. Hydrophobic interactions could be the main driving force involved between the long carbon chains of stearic acid and the carbon chains of the aminosilane layers on glass bead surfaces. Finally, self-assembly processes applied onto glass beads may have two promising applications for papermaking and self-cleaning systems.

  5. Versatile RHDV virus-like particles: incorporation of antigens by genetic modification and chemical conjugation.

    Science.gov (United States)

    Peacey, Matthew; Wilson, Sarah; Baird, Margaret A; Ward, Vernon K

    2007-12-01

    Virus-like particles have proved to be excellent molecular scaffolds, yet the individual characteristics and immune responses generated against each VLP requires the development of a wide range of capsids for use as vaccines, molecular delivery vessels, and nanoscale templates. Here we describe the development of Rabbit haemorrhagic disease virus (RHDV)-like particles as a rapidly versatile molecular workbench, overcoming limitations imposed by established genetic antigen incorporation procedures with chimeric VLP. Production of the RHDV capsid protein in a baculovirus system led to the self-assembly of VLP which were recovered at over 99% purity and manipulated both genetically and chemically. Fusion of small peptide sequences to RHDV VLP was well tolerated, forming chimeric capsids that enhanced the presentation of foreign peptide to hybridoma T helper cells 700-fold. Rapid and simple conjugation techniques employing the hetero-bifunctional chemical linker sulfo-SMCC enabled both small peptides and whole proteins to be conjugated to the surface of RHDV VLP, overcoming limitations imposed on VLP formation and yield experienced with chimeric VLP. Administration of VLP/ovalbumin conjugate provoked high titre ovalbumin-specific antibody in mice, demonstrating the immune stimulatory properties of the capsid were conferred to conjugated foreign antigen. VLP facilitated delivery of conjugated antigen to dendritic cells, eliciting proliferative responses in naïve TCR transgenic T helper cells that were at least 10-fold greater than ovalbumin antigen delivered alone.

  6. Direct synthesis of hydrophobic graphene-based nanosheets via chemical modification of exfoliated graphene oxide.

    Science.gov (United States)

    Wang, Jigang; Wang, Yongsheng; He, Dawei; Liu, Zhiyong; Wu, Hongpeng; Wang, Haiteng; Zhao, Yu; Zhang, Hui; Yang, Bingyang; Xu, Haiteng; Fu, Ming

    2012-08-01

    Hydrophobic graphene-based material at the nanoscale was prepared by treatment of exfoliated graphene oxide with organic isocyanates. The lipophilic modified graphene oxide (LMGO) can then be exfoliated into the functionalized graphene nanoplatelets that can form a stable dispersion in polar aprotic solvents. AFM image shows the thickness of LMGO is approximately 1 nm. Characterization of LMGO by elemental analysis suggested that the chemical treatment results in the functionalization of the carboxyl and hydroxyl groups in GO via formation of amides and carbamate esters, respectively. The degree of GO functionalization can be controlled via either the reactivity of the isocyanate or the reaction time. Then we investigated the thermal properties of the SPFGraphene by using thermogravimetric analysis (TGA) and differential scanning calorimetry (DSC), the TGA curve shows a greater weight loss of approximately 20% occurred indicating removal of functional groups from the LMGO sheets and an obvious exothermic peak at 176 degrees can be observed from 150 to 250 degrees. We also compared the structure of graphene oxide with the structure of chemical treated graphene oxide by FT-IR spectroscopy. The morphology and microstructure of the LMGO nanosheets were also characterized by SEM and XRD. Graphene can be used to fabricate a wide range of simple electronic devices such as field-effect transistors, resonators, quantum dots and some other extensive industrial manufacture such as super capacitor, li ion battery, solar cells and even transparent electrodes in device applications.

  7. Modification of reservoir chemical and physical factors in steamfloods to increase heavy oil recovery

    Energy Technology Data Exchange (ETDEWEB)

    Yortsos, Y.C.

    1996-12-31

    Thermal methods, and particularly steam injection, are currently recognized as the most promising for the efficient recovery of heavy oil. Despite significant progress, however, important technical issues remain open. Specifically, still inadequate is our knowledge of the complex interaction between porous media and the various fluids of thermal recovery (steam, water, heavy oil, gases, and chemicals). While, the interplay of heat transfer and fluid flow with pore- and macro-scale heterogeneity is largely unexplored. The objectives of this contract are to continue previous work and to carry out new fundamental studies in the following areas of interest to thermal recovery: displacement and flow properties of fluids involving phase change (condensation-evaporation) in porous media; flow properties of mobility control fluids (such as foam); and the effect of reservoir heterogeneity on thermal recovery. The specific projects are motivated by and address the need to improve heavy oil recovery from typical reservoirs as well as less conventional fractured reservoirs producing from vertical or horizontal wells. During this past quarter, work continued on: the development of relative permeabilities during steam displacement; the optimization of recovery processes in heterogeneous reservoirs by using optical control methods; and in the area of chemical additives, work continued on the behavior of non-Newtonian fluid flow and on foam displacements in porous media.

  8. Chemical modification of cobalt ferrite nanoparticles with possible application as asphaltene flocculant agent

    Energy Technology Data Exchange (ETDEWEB)

    Oliveira, G.E.; Clarindo, J.E.S.; Santo, K.S.E., E-mail: geiza.oliveira@ufes.br [Universidade Federal do Espirito Santo (CCE/DQUI/UFES), Vitoria, ES (Brazil). Centro de Ciencias Exatas. Dept. de Quimica; Souza Junior, F.G. [Universidade Federal do Rio de Janeiro (IMA/UFRJ), Rio de Janeiro, RJ (Brazil). Instituto de Macromoleculas

    2013-11-01

    Asphaltenes can cause enormous losses in the oil industry, because they are soluble only in aromatic solvents. Therefore, they must be removed from the petroleum before it is refined, using flocculant agents. Aiming to find new materials that can work as flocculant agents to asphaltenes, cobalt ferrite nanoparticles were chemically modified through acid-base reactions using dodecylbenzene sulfonic acid (DBSA) to increase their lipophilicity. Nanoparticle synthesis was performed using the co-precipitation method followed by annealing of these nanoparticles, aiming to change the structural phase. Modified and unmodified nanoparticles were tested by FTIR-ATR, XRD and TGA/DTA. In addition, precipitation onset of the asphaltenes was performed using modified and unmodified nanoparticles. These tests showed that modified nanoparticles have a potential application as flocculant agents used to remove asphaltenes before oil refining, since the presence of nanoparticles promotes the asphaltene precipitation onset with the addition of a small amount of non-solvent (author)

  9. Chemical modification of cobalt ferrite nanoparticles with possible application as asphaltene flocculant agent

    Directory of Open Access Journals (Sweden)

    G. E. Oliveira

    2013-06-01

    Full Text Available Asphaltenes can cause enormous losses in the oil industry, because they are soluble only in aromatic solvents. Therefore, they must be removed from the petroleum before it is refined, using flocculant agents. Aiming to find new materials that can work as flocculant agents to asphaltenes, cobalt ferrite nanoparticles were chemically modified through acid-base reactions using dodecylbenzene sulfonic acid (DBSA to increase their lipophilicity. Nanoparticle synthesis was performed using the co-precipitation method followed by annealing of these nanoparticles, aiming to change the structural phase. Modified and unmodified nanoparticles were tested by FTIR-ATR, XRD and TGA/DTA. In addition, precipitation onset of the asphaltenes was performed using modified and unmodified nanoparticles. These tests showed that modified nanoparticles have a potential application as flocculant agents used to remove asphaltenes before oil refining, since the presence of nanoparticles promotes the asphaltene precipitation onset with the addition of a small amount of non-solvent.

  10. Controlled chemical modification of the internal surface of photonic crystal fibers for application as biosensitive elements

    Science.gov (United States)

    Pidenko, Sergey A.; Burmistrova, Natalia A.; Pidenko, Pavel S.; Shuvalov, Andrey A.; Chibrova, Anastasiya A.; Skibina, Yulia S.; Goryacheva, Irina Y.

    2016-10-01

    Photonic crystal fibers (PCF) are one of the most promising materials for creation of constructive elements for bio-, drug and contaminant sensing based on unique optical properties of the PCF as effective nanosized optical signal collectors. In order to provide efficient and controllable binding of biomolecules, the internal surface of glass hollow core photonic crystal fibers (HC-PCF) has been chemically modified with silanol groups and functionalized with (3-aminopropyl) triethoxysilane (APTES). The shift of local maxima in the HC-PCF transmission spectrum has been selected as a signal for estimating the amount of silanol groups on the HC-PCF inner surface. The relationship between amount of silanol groups on the HC-PCF inner surface and efficiency of following APTES functionalization has been evaluated. Covalent binding of horseradish peroxidase (chosen as a model protein) on functionalized PCF inner surface has been performed successively, thus verifying the possibility of creating a biosensitive element.

  11. Tuning the Electrical Properties of Graphene via Nitrogen Plasma-Assisted Chemical Modification.

    Science.gov (United States)

    Jung, Min Wook; Song, Wooseok; Jung, Dae Sung; Lee, Sun Sook; Park, Chong-Yun; An, Ki-Seok

    2016-03-01

    The control in electrical properties of graphene is essentially required in order to realize graphenebased nanoelectronics. In this study, N-doped graphene was successfully obtained via nitrogen plasma treatment. Graphene was synthesized on copper foil using thermal chemical vapor deposition. After N2 plasma treatment, the G-band of the graphene was blueshifted and the intensity ratio of 2D- to G-bands decreased with increasing the plasma power. Pyrrolic-N bonding configuration induced by N2 plasma treatment was studied by X-ray photoelectron spectroscopy. Remarkably, electrical characterization including Hall measurement and I-V characteristics of the N-doped graphene exhibit semiconducting behavior as well as the n-type doping effect.

  12. Effect of MWCNT surface and chemical modification on in vitro cellular response

    Energy Technology Data Exchange (ETDEWEB)

    Fraczek-Szczypta, Aneta; Menaszek, Elzbieta [AGH-University of Science and Technology, Department of Biomaterials, Faculty of Materials Science and Ceramics (Poland); Syeda, Tahmina Bahar; Misra, Anil; Alavijeh, Mohammad [Pharmidex Pharmaceutical Services (United Kingdom); Adu, Jimi [University of Brighton, School of Pharmacy and Biomolecular Sciences (United Kingdom); Blazewicz, Stanislaw, E-mail: blazew@agh.edu.pl [AGH-University of Science and Technology, Department of Biomaterials, Faculty of Materials Science and Ceramics (Poland)

    2012-10-15

    The aim of this study was to evaluate the impact of multi-walled carbon nanotubes (MWCNTs with diameter in the range of 10-30 nm) before and after chemical surface functionalisation on macrophages response. The study has shown that the detailed analysis of the physicochemical properties of this particular form of carbon nanomaterial is a crucial issue to interpret properly its impact on the cellular response. Effects of carbon nanotubes (CNTs) characteristics, including purity, dispersity, chemistry and dimension upon the nature of the cell environment-material interaction were investigated. Various techniques involving electron microscopy (SEM, TEM), infrared spectroscopy (FTIR), inductively coupled plasma optical emission spectrometry, X-ray photoelectron spectroscopy have been employed to evaluate the physicochemical properties of the materials. The results demonstrate that the way of CNT preparation prior to biological tests has a fundamental impact on their behavior, cell viability and the nature of cell-nanotube interaction. Chemical functionalisation of CNTs in an acidic ambient (MWCNT-Fs) facilitates interaction with cells by two possible mechanisms, namely, endocytosis/phagocytosis and by energy-independent passive process. The results indicate that MWCNT-F in macrophages may decrease the cell proliferation process by interfering with the mitotic apparatus without negative consequences on cell viability. On the contrary, the as-prepared MWCNTs, without any surface treatment produce the least reduction in cell proliferation with reference to control, and the viability of cells exposed to this sample was substantially reduced with respect to control. A possible explanation of such a phenomenon is the presence of MWCNT's agglomerates surrounded by numerous cells releasing toxic substances.

  13. Physical and chemical modifications of surface properties lead to alterations in osteoblast behavior

    Science.gov (United States)

    Dorst, Kathryn Elizabeth

    Proper formation of the bone extracellular matrix (ECM), or osteoid, depends on the surface properties of pre-existing tissue and the aqueous chemical environment. Both of these factors greatly influence osteoblast migration, cytoskeletal organization, and calcium nodule production, important aspects when considering the biocompatibility of bone implants. By perturbing the physical and/or chemical micro-environment, it may be possible to elucidate effects on cellular function. To examine these factors, murine pre-osteoblasts (MC3T3-E1 subclones 4 and 24) were seeded on polydimethylsiloxane (PDMS) substrates containing "wide" micro-patterned ridges (20 mum width, 30 mum pitch, & 2 mum height), "narrow" micro-patterned ridges (2 mum width, 10 mum pitch, 2 mum height), no patterns (flat PDMS), and standard tissue culture (TC) polystyrene as a control. Zinc concentration was adjusted to mimic deficient (0.23 muM), serum-level (3.6 muM), and zinc-rich (50 muM) conditions. It was found that cells exhibited distinct anisotropic migration in serum-level zinc and zinc-deficient media on the wide PDMS patterns, however this was disrupted under zinc-rich conditions. Production of differentiation effectors, activated metalloproteinase-2 (MMP-2) and transforming growth factor - beta 1 (TGF-beta1), was increased with the addition of exogenous zinc. Early stage differentiation, via alkaline phosphatase, was modified by zinc levels on patterned polydimethylsiloxane (PDMS) surfaces, but not on flat PDMS or tissue culture polystyrene (TC). Late stage differentiation, visualized through calcium phosphate nodules, was markedly different at various zinc levels when the cells were cultured on TC substrates. This susceptibility to zinc content can lead to differences in bone mineral production on certain substrates if osteoblasts are not able to maintain and remodel bone effectively, a process vital to successful biomaterial integration.

  14. The effect of chemical modification of SiO{sub 2} nanoparticles on the nanofiltration characteristics of polyamide membrane

    Energy Technology Data Exchange (ETDEWEB)

    Rakhshan, Nasim; Pakizeh, Majid [Ferdowsi University of Mashhad, Mashhad (Iran, Islamic Republic of)

    2015-12-15

    This study presents the synthesis and characterization of oleic acid (OA)-modified silica/polyamide (PA) nanocomposite membranes. The thin film composite (TFC) polyamide was prepared with M-phenylendiamine (MPD) and trimesoyl chloride (TMC) via interfacial polymerization over porous polysulfone. Five different thin film nanocomposite (TFN) membranes were fabricated by dispersing OA-modified silica nanoparticles in TMC solution. Chemical and thermal properties, surface morphology, roughness, film thickness and hydrophilicity of synthesized membranes were characterized by ATR-IR, TGA, FESEM, AFM, TEM and contact angle analysis. The results showed that incorporating OA-modified silica into thin film layer improved chemical and physical properties of nanocomposite membranes. The effects of modification of nano silica on pure water flux and MgSO{sub 4} rejection were investigated. OA-modified silica/PA membranes showed higher pure water flux in comparison with neat polyamide TFC membrane but lower than unmodified silica/PA membrane; while significant increase in salt rejection was exhibited for OA-modified silica/PA membranes. The maximum rejection for OA-modified and unmodified nanocomposite membrane was obtained about 98.7% and 95.2%, respectively.

  15. Chemical modification of hygroscopic magnesium carbonate into superhydrophobic and oleophilic sorbent suitable for removal of oil spill in water

    Energy Technology Data Exchange (ETDEWEB)

    Patowary, Manoj [Advanced Technology Development Center, Indian Institute of Technology Kharagpur, West Bengal 721302 (India); Ananthakrishnan, Rajakumar, E-mail: raja.iitchem@yahoo.com [Department of Chemistry, Indian Institute of Technology Kharagpur, West Bengal 721302 (India); Pathak, Khanindra [Department of Mining Engineering, Indian Institute of Technology Kharagpur, West Bengal 721302 (India)

    2014-11-30

    Graphical abstract: - Highlights: • A superhydrophobic and oleophilic sorbent powder was developed by surface modification of commercially available hygroscopic magnesium carbonate with palmitic acid. • The sorbent powder is capable of scavenging oil for about three times its weight. • Reusability test of the sorbent powder infers the retention of hydrophobic as well as oleophilic character even after three times of re-use. • The powder was found to possess sufficient buoyancy, high rate of uptake and selectivity towards oil which is necessary for oil spill clean-ups. - Abstract: The wettability of hygroscopic magnesium carbonate has been modified to develop a superhydrophobic and oleophilic sorbent for oil spill clean-ups via a simple chemical process using palmitic acid. The prepared material was characterized using X-ray diffraction, Fourier transform infra-red spectroscopy, and scanning electron microscopy. Wettability test infers that the sorbent has a static water contact angle of 154 ± 1°, thereby indicating its superhydrophobic character. The sorbent was capable of scavenging oil for about three times its weight, as determined from oil sorption studies, carried out using the sorbent on model oil-water mixture. Interestingly, the chemically modified sorbent has high selectivity, buoyancy, and rate of uptake of oil. Further, the reusability studies confirm the repeatable usage of the sorbent and its efficacy in oil spill remediation.

  16. A study of chemical modifications of a Nafion membrane by incorporation of different room temperature ionic liquids

    Energy Technology Data Exchange (ETDEWEB)

    Martinez de Yuso, M.V.; Rodriguez-Castellon, E. [Departamento de Quimica Inorganica, Facultad de Ciencias, Universidad de Malaga (Spain); Neves, L.A.; Coelhoso, I.M.; Crespo, J.G. [REQUIMTE/CQFB, Departamento de Quimica, Universidade Nova de Lisboa, Caparica (Portugal); Benavente, J. [Departamento de Fisica Aplicada I, Facultad de Ciencias, Universidad de Malaga (Spain)

    2012-08-15

    Surface and bulk chemical changes in a Nafion membrane as a result of room temperature ionic liquids (RTILs) incorporation were determined by X-ray photoelectron spectroscopy (XPS) and elemental analysis, respectively. RTILs with different physicochemical properties were selected. Two imidazolium based RTIL-cations (1-octyl-3-methylimidazolium and 1-butyl-3-methylimidazolium) were used to detect the effect of cation size on membrane modification, while the effect of the RTIL hydrophilic/hydrophobic character was also considered by choosing different anions. Angle resolved XPS measurements (ARXPS) were carried out varying the angle of analysis between 15 and 75 to get elemental information on the Nafion/RTIL-modified membranes interactions for a deepness of around 10 nm. Moreover, changes in the RTIL-modified membranes associated to thermal effect were also considered by analyzing the samples after their heating at 120 C for 24 h. Agreement between both chemical techniques, bulk and destructive elemental analysis and surface and non-destructive XPS, were obtained. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  17. Epigenome: A Biomarker or Screening Tool to Evaluate Health Impact of Cumulative Exposure to Chemical and Non-Chemical Stressors.

    Science.gov (United States)

    Olden, Kenneth; Lin, Yu-Sheng; Bussard, David

    2016-06-01

    Current risk assessment practices and toxicity information are hard to utilize for assessing the health impact of combined or cumulative exposure to multiple chemical and non-chemical stressors encountered in the "real world" environment. Non-chemical stressors such as heat, radiation, noise, humidity, bacterial and viral agents, and social factors, like stress related to violence and socioeconomic position generally cannot be currently incorporated into the risk assessment paradigm. The Science and Decisions report released by the National Research Council (NRC) in 2009 emphasized the need to characterize the effects of multiple stressors, both chemical and non-chemical exposures. One impediment to developing information relating such non-chemical stressors to health effects and incorporating them into cumulative assessment has been the lack of analytical tools to easily and quantitatively monitor the cumulative exposure to combined effects of stressors over the life course.

  18. Diarylheptanoids, new phytoestrogens from the rhizomes of Curcuma comosa: Isolation, chemical modification and estrogenic activity evaluation.

    Science.gov (United States)

    Suksamrarn, Apichart; Ponglikitmongkol, Mathurose; Wongkrajang, Kanjana; Chindaduang, Anon; Kittidanairak, Suthadta; Jankam, Aroon; Yingyongnarongkul, Boon-ek; Kittipanumat, Narin; Chokchaisiri, Ratchanaporn; Khetkam, Pichit; Piyachaturawat, Pawinee

    2008-07-15

    Three new diarylheptanoids, a 1:2 mixture of (3S)- and (3R)-1-(4-methoxyphenyl)-7-phenyl-(6E)-6-hepten-3-ol (13a and 13b) and 1-(4-hydroxyphenyl)-7-phenyl-(6E)-6-hepten-3-one (15), together with two synthetically known diarylheptanoids 1,7-diphenyl-(1E,3E,5E)-1,3,5-triene (9) and 1-(4-hydroxyphenyl)-7-phenyl-(4E,6E)-4,6-heptadien-3-one (16), and nine known diarylheptanoids, 2, 8, 10-12, 14, a 3:1 mixture of 17a and 17b, and 18, were isolated from the rhizomes of Curcuma comosa Roxb. The absolute stereochemistry of the isolated compounds has also been determined using the modified Mosher's method. The isolated compounds and the chemically modified analogues were evaluated for their estrogenic-like transcriptional activity using RT-PCR in HeLa cell line. Some of the isolated diarylheptanoids and their modified analogues exhibited estrogenic activity comparable to or higher than that of the phytoestrogen genistein. Based on the transcriptional activation of both estrogenic targets, Bcl-xL and ERbeta gene expression, the structural features for a diarylheptanoid to exhibit high estrogenic activity are the presence of an olefinic function conjugated with the aromatic ring at the 7-position, a keto group at the 3-position, and a phenolic hydroxyl group at the p-position of the aromatic ring attached to the 1-position of the heptyl chain.

  19. Chemical Modification of Graphene Oxide by Nitrogenation: An X-ray Absorption and Emission Spectroscopy Study

    Science.gov (United States)

    Chuang, Cheng-Hao; Ray, Sekhar C.; Mazumder, Debarati; Sharma, Surbhi; Ganguly, Abhijit; Papakonstantinou, Pagona; Chiou, Jau-Wern; Tsai, Huang-Ming; Shiu, Hung-Wei; Chen, Chia-Hao; Lin, Hong-Ji; Guo, Jinghua; Pong, Way-Faung

    2017-01-01

    Nitrogen-doped graphene oxides (GO:Nx) were synthesized by a partial reduction of graphene oxide (GO) using urea [CO(NH2)2]. Their electronic/bonding structures were investigated using X-ray absorption near-edge structure (XANES), valence-band photoemission spectroscopy (VB-PES), X-ray emission spectroscopy (XES) and resonant inelastic X-ray scattering (RIXS). During GO:Nx synthesis, different nitrogen-bonding species, such as pyrrolic/graphitic-nitrogen, were formed by replacing of oxygen-containing functional groups. At lower N-content (2.7 at%), pyrrolic-N, owing to surface and subsurface diffusion of C, N and NH is deduced from various X-ray spectroscopies. In contrast, at higher N-content (5.0 at%) graphitic nitrogen was formed in which each N-atom trigonally bonds to three distinct sp2-hybridized carbons with substitution of the N-atoms for C atoms in the graphite layer. Upon nitrogen substitution, the total density of state close to Fermi level is increased to raise the valence-band maximum, as revealed by VB-PES spectra, indicating an electron donation from nitrogen, molecular bonding C/N/O coordination or/and lattice structure reorganization in GO:Nx. The well-ordered chemical environments induced by nitrogen dopant are revealed by XANES and RIXS measurements. PMID:28186190

  20. Surface modification of ceria nanoparticles and their chemical mechanical polishing behavior on glass substrate

    Energy Technology Data Exchange (ETDEWEB)

    Zhang Zefang, E-mail: zfzhang@mail.sim.ac.cn [State Key Laboratory of Functional Materials for Informatics, Laboratory of Nanotechnology, Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Sciences, Shanghai 200050 (China); Shanghai Xinanna Electronic Technology Co., Ltd., Shanghai 201506 (China); Graduate School of the Chinese Academy of Sciences, Beijing 100049 (China); Yu Lei [State Key Laboratory of Functional Materials for Informatics, Laboratory of Nanotechnology, Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Sciences, Shanghai 200050 (China); Graduate School of the Chinese Academy of Sciences, Beijing 100049 (China); Liu Weili, E-mail: rabbitlwl@mail.sim.ac.cn [State Key Laboratory of Functional Materials for Informatics, Laboratory of Nanotechnology, Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Sciences, Shanghai 200050 (China); Shanghai Xinanna Electronic Technology Co., Ltd., Shanghai 201506 (China); Song Zhitang [State Key Laboratory of Functional Materials for Informatics, Laboratory of Nanotechnology, Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Sciences, Shanghai 200050 (China); Shanghai Xinanna Electronic Technology Co., Ltd., Shanghai 201506 (China)

    2010-04-01

    To improve their chemical mechanical polishing (CMP) performance, ceria nanoparticles were surface modified with {gamma}-aminopropyltriethoxysilane (APS) through silanization reaction with their surface hydroxyl group. The compositions, structures and dispersibility of the modified ceria particles were characterized by Fourier transform infrared spectroscopy (FTIR), X-ray photoelectron spectroscopy (XPS), field-emission scanning electron microscopy (FE-SEM), energy dispersive spectroscopy (EDS), laser particle size analyzer, zeta potential measurement and stability test, respectively. The results indicated that APS had been successfully grafted onto the surface of ceria nanoparticles, which led to the modified ceria nanoparticles with better dispersibility and stability than unmodified ceria particles in aqueous fluids. Then, CMP performance of the modified ceria nanoparticles on glass substrate was investigated. Experimental results showed that the modified ceria particles exhibited lower material removal rate (MRR) but much better surface quality than unmodified ceria particles, which may be explained by the hardness reduction of ceria particles, the enhancement of lubrication of the particles and substrate surfaces, and the elimination of the agglomeration among the ceria particles.

  1. Chemical modification of silicon surfaces for the application in soft lithography

    Energy Technology Data Exchange (ETDEWEB)

    Gilles, S.

    2007-05-15

    The objective of this work was to chemically modify silicon surfaces by anchoring functional molecules. A major part was devoted to the investigation and improvement of the self-assembly process of organosilanes on oxidized silicon surfaces. The formation of a release agent layer with perfluorinated alkylsilanes was performed by vapor phase deposition. An advanced vapor phase deposition device, called CASINO device, was built to enhance the qualities of the thin films. It is possible to carry out cleaning and silanization in a closed chamber without exposing the samples to air in between. Thereby surface contamination is avoided. Experiments with the new device were performed following examples given in literature. To optimize the silanization process in the CASINO device, it was also planned to apply heat treatment of the sample during or after the deposition process. Surface layers of thiolterminated and of aminoterminated molecules were investigated as adhesive layer for the linkage of metal structures to silicon surfaces, e.g. Shuttle-Transfer Printing with gold crossbar electrodes. First, thiol- and aminoterminated organosilane SAMs were tested as adhesive layers for gold. The surface modified with thiolterminated silane molecules was further examined. Adhesion was promoted only after heat treatment of a thiolmodified silicon substrate with a gold layer on top. (orig.)

  2. Impacts of chemical modification on the toxicity of diverse nanocellulose materials to developing zebrafish.

    Science.gov (United States)

    Harper, Bryan J; Clendaniel, Alicea; Sinche, Federico; Way, Daniel; Hughes, Michael; Schardt, Jenna; Simonsen, John; Stefaniak, Aleksandr B; Harper, Stacey L

    2016-06-01

    Cellulose is an abundant and renewable resource currently being investigated for utility in nanomaterial form for various promising applications ranging from medical and pharmaceutical uses to mechanical reinforcement and biofuels. The utility of nanocellulose and wide implementation ensures increasing exposure to humans and the environment as nanocellulose-based technologies advance. Here, we investigate how differences in aspect ratio and changes to surface chemistry, as well as synthesis methods, influence the biocompatibility of nanocellulose materials using the embryonic zebrafish. Investigations into the toxicity of neutral, cationic and anionic surface functionalities revealed that surface chemistry had a minimal influence on the overall toxicity of nanocellulose materials. Higher aspect ratio cellulose nanofibers produced by mechanical homogenization were, in some cases, more toxic than other cellulose-based nanofibers or nanocrystals produced by chemical synthesis methods. Using fluorescently labeled nanocellulose we were able to show that nanocellulose uptake did occur in embryonic zebrafish during development. We conclude that the benign nature of nanocellulose materials makes them an ideal platform to systematically investigate the inherent surface features driving nanomaterial toxicity in order to create safer design principles for engineered nanoparticles.

  3. Chemical modification and degradation of atrazine in Medicago sativa through multiple pathways.

    Science.gov (United States)

    Zhang, Jing Jing; Lu, Yi Chen; Yang, Hong

    2014-10-08

    Atrazine is a member of the triazine herbicide family intensively used to control weeds for crop production. In this study, atrazine residues and its degraded products in alfalfa (Medicago sativa) were characterized using UPLC-TOF-MS/MS. Most of atrazine absorbed in plants was found as chemically modified derivatives like deisopropylated atrazine (DIA), dehydrogenated atrazine (DHA), or methylated atrazine (MEA), and some atrazine derivatives were conjugated through different functional groups such as sugar, glutathione, and amino acids. Interestingly, the specific conjugates DHA+hGSH (homoglutathione) and MEA-HCl+hGSH in alfalfa were detected. These results suggest that atrazine in alfalfa can be degraded through different pathways. The increased activities of glycosyltransferase and glutathione S-transferase were determined to support the atrazine degradation models. The outcome of the work uncovered the detailed mechanism for the residual atrazine accumulation and degradation in alfalfa and will help to evaluate whether the crop is suitable to be cultivated in the atrazine-polluted soil.

  4. Chemical modification of projectile residues and target material in a MEMIN cratering experiment

    Science.gov (United States)

    Ebert, Matthias; Hecht, Lutz; Deutsch, Alexander; Kenkmann, Thomas

    2013-01-01

    In the context of the MEMIN project, a hypervelocity cratering experiment has been performed using a sphere of the iron meteorite Campo del Cielo as projectile accelerated to 4.56 km s-1, and a block of Seeberger sandstone as target material. The ejecta, collected in a newly designed catcher, are represented by (1) weakly deformed, (2) highly deformed, and (3) highly shocked material. The latter shows shock-metamorphic features such as planar deformation features (PDF) in quartz, formation of diaplectic quartz glass, partial melting of the sandstone, and partially molten projectile, mixed mechanically and chemically with target melt. During mixing of projectile and target melts, the Fe of the projectile is preferentially partitioned into target melt to a greater degree than Ni and Co yielding a Fe/Ni that is generally higher than Fe/Ni in the projectile. This fractionation results from the differing siderophile properties, specifically from differences in reactivity of Fe, Ni, and Co with oxygen during projectile-target interaction. Projectile matter was also detected in shocked quartz grains. The average Fe/Ni of quartz with PDF (about 20) and of silica glasses (about 24) are in contrast to the average sandstone ratio (about 422), but resembles the Fe/Ni-ratio of the projectile (about 14). We briefly discuss possible reasons of projectile melting and vaporization in the experiment, in which the calculated maximum shock pressure does not exceed 55 GPa.

  5. Chemical modification of SWNT alters in vitro cell-SWNT interactions.

    Science.gov (United States)

    Nimmagadda, Aditya; Thurston, Karen; Nollert, Matthias U; McFetridge, Peter S

    2006-03-01

    Single-walled carbon nanotubes (SWNT) have been the focus of considerable attention as a material with extraordinary mechanical and electrical properties. SWNT have been proposed in a number of biomedical applications, including neural, bone, and dental tissue engineering. In these applications, it is clear that surrounding tissues will come into surface contact with SWNT composites, and compatibility between SWNT and host cells must be addressed. This investigation describes the gross physical and chemical effects of different SWNT preparations on in vitro cell viability and metabolic activity. Three different SWNT preparations were analyzed: as purchased (AP-NT), purified (PUR-NT), and functionalized with glucosamine (GA-NT), over concentrations of 0.001-1.0% (wt/vol). With the exception of the lowest SWNT concentrations, increasing concentrations of SWNT resulted in a decrease of cell viability, which was dependent on SWNT preparation. The metabolic activity of 3T3 cells was also dependent on SWNT preparation and concentration. These investigations have shown that these SWNT preparations have significant effects on in vitro cellular function that cannot be attributed to one factor alone, but are more likely the result of several unfavorable interactions. Effects, such as destabilizing the cell membrane, soluble toxic contaminants, and limitations in mass transfer as the SWNT coalesce into sheets, may all play a role in these interactions. Using comprehensive purification processes and modifying the NT-surface chemistry to introduce functional groups or reduce hydrophobicity or both, these interactions can be significantly improved.

  6. Modification of apparent fission yields by Chemical Fractionation following Fission (CFF)

    Science.gov (United States)

    Hohenberg, Charles; Meshik, Alex

    2008-04-01

    Grain-by-grain studies of the 2 billion year old Oklo natural reactor, using laser micro-extraction^1,2, yield detailed information about Oklo, a water-moderated pulsed reactor, cycle times, total neutron fluence and duration, but it also demonstrates Chemical Fractionation following Fission. In the CFF process, members of an isobaric yield chain with long half-lives are subject to migration before decay can occur. Of particular interest is the 129 isobar where 17 million ^129I can migrate out of the host grain before decay, and iodine compounds are water soluble. This is amply demonstated by the variation of Xe spectra between micron-sized uranium-bearing minerals and adjacent uranium-free minerals. Fission 129 yields for the spontaneous fission of ^238U generally come from measured ^129Xe in pitchblend^2, ores emplaced by aqueous activity, and are incorrect due to the CFF process. ^238U yields for the 131 and 129 chains, reported in Hyde^3, as 0.455 +- .02 and < 0.012, respectively, the latter being anomalously low. ^1A Meshik, C Hohenberg and O Pravdivtesva, PRL 93, 182302 (2004); A Meshik Sci. Am. Nov (2005), 55; ^2E K Hyde, Nucl Prop of Heavy Elements III (1964).

  7. Chemical Modification of Graphene Oxide by Nitrogenation: An X-ray Absorption and Emission Spectroscopy Study

    Science.gov (United States)

    Chuang, Cheng-Hao; Ray, Sekhar C.; Mazumder, Debarati; Sharma, Surbhi; Ganguly, Abhijit; Papakonstantinou, Pagona; Chiou, Jau-Wern; Tsai, Huang-Ming; Shiu, Hung-Wei; Chen, Chia-Hao; Lin, Hong-Ji; Guo, Jinghua; Pong, Way-Faung

    2017-02-01

    Nitrogen-doped graphene oxides (GO:Nx) were synthesized by a partial reduction of graphene oxide (GO) using urea [CO(NH2)2]. Their electronic/bonding structures were investigated using X-ray absorption near-edge structure (XANES), valence-band photoemission spectroscopy (VB-PES), X-ray emission spectroscopy (XES) and resonant inelastic X-ray scattering (RIXS). During GO:Nx synthesis, different nitrogen-bonding species, such as pyrrolic/graphitic-nitrogen, were formed by replacing of oxygen-containing functional groups. At lower N-content (2.7 at%), pyrrolic-N, owing to surface and subsurface diffusion of C, N and NH is deduced from various X-ray spectroscopies. In contrast, at higher N-content (5.0 at%) graphitic nitrogen was formed in which each N-atom trigonally bonds to three distinct sp2-hybridized carbons with substitution of the N-atoms for C atoms in the graphite layer. Upon nitrogen substitution, the total density of state close to Fermi level is increased to raise the valence-band maximum, as revealed by VB-PES spectra, indicating an electron donation from nitrogen, molecular bonding C/N/O coordination or/and lattice structure reorganization in GO:Nx. The well-ordered chemical environments induced by nitrogen dopant are revealed by XANES and RIXS measurements.

  8. Colour and chemical changes of the lime wood surface due to CO2 laser thermal modification

    Science.gov (United States)

    Kubovský, Ivan; Kačík, František

    2014-12-01

    We studied colour and main wood components changes of lime wood caused by CO2 laser beam irradiation. The dry surface of lime wood (Tilia vulgaris L.) was irradiated with the CO2 laser beam (wavelength of 10.6 μm) at different exposures (expressed as the irradiation dose). Colour changes were monitored by the spectrophotometer, chemical changes were observed by the ATR-FTIR spectroscopy and carbohydrates were analysed by the HPLC method. With the growth of the irradiation dose (from 8.1 to 28.7 J cm-2) lightness (ΔL*) decrease and increase of the total colour difference (ΔE*) were observed. Higher values of the input energy lead to accelerating the mutual reaction of the functional groups resulting in the subsequent condensation of lignin. The total decrease in saccharides at the highest irradiation dose reaches 27.39% of the initial amount of saccharides in the reference sample. We have observed degradation and loss of hemicelluloses.

  9. A review of chemical surface modification of bioceramics: effects on protein adsorption and cellular response.

    Science.gov (United States)

    Lee, Wing-Hin; Loo, Ching-Yee; Rohanizadeh, Ramin

    2014-10-01

    Calcium phosphates (CaPs) are ideal biomaterials for bone repair because of the similarities between their chemical structure and the mineral phase of hard biological tissues (e.g., bones and teeth). Since CaP bone grafts exhibit superior biocompatibility and strong osseointegration properties, they have been widely investigated for use as an in situ carrier for delivery of anti-resorptive and osteogenic drugs. The surface properties of CaP govern the affinity and the binding mechanisms between biological macromolecules (e.g., proteins) and the CaP surface, which indirectly determines the interactions between bone cells and implanted CaP biomaterials. These surface properties ultimately play a pivotal role in determining the success of CaP as bone implants and/or drug carriers. This review provides an in-depth discussion of the current methodologies used to regulate the surface chemistry of CaP and their subsequent effects in regards to protein adsorption and delivery, as well as cell/materials interactions.

  10. Effects of chemical modifications of heme on kinetics of carbon monoxide binding to free home

    Energy Technology Data Exchange (ETDEWEB)

    Sono, M.; McCray, J.A.; Asakura, T.

    1977-11-10

    The rates of carbon monoxide recombination to six different kinds of chemically modified heme with various substituents at positions 2 and 4 have been studied in the protein-free state (free heme) by the laser flash photolysis method in a mixture of ethylene glycol and 0.02 N NaOH (80:20, v/v) (80% ethylene glycol). The carbon monoxide combination rate constants to the various free hemes obtained in 80% ethylene glycol at 22/sup 0/ were 1.4, 2.1, 2.1, 3.7, 4.5, and 6.4 x 10/sup 7/ M/sup -1/ s/sup -1/ for 2,4-diformyl-, spirographis (2-formyl-4-vinyl-), isospirographis (2-vinyl-4-formyl-) proto-(2,4-divinyl-), deutero-(2,4-dihydrogen-), and meso-(2,4-diethyl-), hemes, respectively. This order of increase in carbon monoxide combination rate constants for these hemes correlates exactly with decrease in electron attractivity of heme side chains (i.e., increase in pK/sub 3/, basicity of nitrogen base of prophyrin) and is completely opposite to that obtained for carbon monoxide binding to these hemes reconstituted with apomyoglobin. Contrary to the results for myoglobin, the two isomers of monoformyl-monovinylheme exhibited similar optical properties and the same combination rate constant indicating that the differences in the optical and kinetic results observed in myoglobin are due to different interactions of these isomeric hemes with protein.

  11. Modification of reservoir chemical and physical factors in steamfloods to increase heavy oil recovery

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1996-12-31

    Thermal methods, and particularly steam injection, are currently recognized as the most promising for the efficient recovery of heavy oil. Despite significant progress, however, important technical issues remain open. Specifically, still inadequate is our knowledge of the complex interaction between porous media and the various fluids of thermal recovery (steam, water, heavy oil, gases, and chemicals). While, the interplay of heat transfer and fluid flow with pore- and macro-scale heterogeneity is largely unexplored. The objectives of this contract are to continue previous work and to carry out new fundamental studies in the following areas of interest to thermal recovery: displacement and flow properties of fluids involving phase change (condensation-evaporation) in porous media; flow properties of mobility control fluids (such as foam); and the effect of reservoir heterogeneity on thermal recovery. The specific projects are motivated by and address the need to improve heavy oil recovery from typical reservoirs as well as less conventional fractured reservoirs producing from vertical or horizontal wells. During this quarter work continued on: development of relative permeabilities during steam injection; optimization of recovery processes in heterogeneous reservoirs by using optimal control methods; and behavior of non-Newtonian fluid flow and on foam displacements in porous media.

  12. Microwave-assisted chemical insertion: a rapid technique for screening cathodes for Mg-ion batteries

    Energy Technology Data Exchange (ETDEWEB)

    Kaveevivitchai, Watchareeya; Huq, Ashfia; Manthiram, Arumugam

    2016-12-19

    We report an ultrafast microwave-assisted solvothermal method for chemical insertion of Mg2+ ions into host materials using magnesium acetate [Mg(CH3COO)2] as a metal-ion source and diethylene glycol (DEG) as a reducing agent. For instance, up to 3 Mg ions per formula unit of a microporous host framework Mo2.5+yVO9+z could be inserted in as little as 30 min at 170–195 °C in air. This process is superior to the traditional method which involves the use of organometallic reagents, such as di-n-butylmagnesium [(C4H9)2Mg] and magnesium bis(2,6-di-tert-butylphenoxide) [Mg-(O-2,6-But2C6H3)2], and requires an inert atmosphere with extremely long reaction times. Considering the lack of robust electrolytes for Mg-ion batteries, this facile approach can be readily used as a rapid screening technique to identify potential Mg-ion electrode hosts without the necessity of fabricating electrodes and assembling electrochemical cells. Due to the mild reaction conditions, the overall structure and morphology of the Mg-ion inserted products are maintained and the compounds can be used successfully as a cathode in Mg-ion batteries. The combined synchrotron X-ray and neutron diffraction Rietveld analysis reveals the structure of the Mg-inserted compounds and gives an insight into the interactions between the Mg ions and the open-tunnel host framework.

  13. Simulated Screens of DNA Encoded Libraries: The Potential Influence of Chemical Synthesis Fidelity on Interpretation of Structure-Activity Relationships.

    Science.gov (United States)

    Satz, Alexander L

    2016-07-11

    Simulated screening of DNA encoded libraries indicates that the presence of truncated byproducts complicates the relationship between library member enrichment and equilibrium association constant (these truncates result from incomplete chemical reactions during library synthesis). Further, simulations indicate that some patterns observed in reported experimental data may result from the presence of truncated byproducts in the library mixture and not structure-activity relationships. Potential experimental methods of minimizing the presence of truncates are assessed via simulation; the relationship between enrichment and equilibrium association constant for libraries of differing purities is investigated. Data aggregation techniques are demonstrated that allow for more accurate analysis of screening results, in particular when the screened library contains significant quantities of truncates.

  14. Enhanced performance of electrostatic precipitators through chemical modification of particle resistivity and cohesion

    Energy Technology Data Exchange (ETDEWEB)

    Durham, M.D.; Baldrey, K.E.; Bustard, C.J. [ADA Technologies, Inc., Englewood, CO (United States)

    1995-11-01

    Control of fine particles, including particulate air toxics, from utility boilers is required near-term by state and federal air regulations. Electrostatic precipitators (ESP) serve as the primary air pollution control device for the majority of coal-fired utility boilers in the Eastern and Midwestern united States. Cost-effective retrofit technologies for fine particle control, including flue gas conditioning, are needed for the large base of existing ESPs. Flue has conditioning is an attractive option because it requires minimal structural changes and lower capital costs. For flue gas conditioning to be effective for fine particle control, cohesive and particle agglomerating agents are needed to reduce reentrainment losses, since a large percentage of particulate emissions from well-performing ESPs are due to erosion, rapping, and non-rapping reentrainment. A related and somewhat ironic development is that emissions reductions of SO{sub 2} from utility boilers, as required by the Title IV acid rain program of the 1990 Clean Air Act amendments, has the potential to substantially increase particulate air toxics from existing ESPs. The switch to low-sulfur coals as an SO{sub 2} control strategy by many utilities has exacerbated ESP performance problems associated with high resistivity flyash. The use of flue gas conditioning has increased in the past several years to maintain adequate performance in ESPs which were not designed for high resistivity ash. However, commercially available flue gas conditioning systems, including NH{sub 3}/SO{sub 3} dual gas conditioning systems, have problems and inherent drawbacks which create a need for alternative conditioning agents. in particular, NH{sub 3}/SO{sub 3} systems can create odor and ash disposal problems due to ammonia outgassing. In addition, there are concerns over chemical handling safety and the potential for accidental releases.

  15. Chemical surface modification of calcium carbonate particles with stearic acid using different treating methods

    Science.gov (United States)

    Cao, Zhi; Daly, Michael; Clémence, Lopez; Geever, Luke M.; Major, Ian; Higginbotham, Clement L.; Devine, Declan M.

    2016-08-01

    Calcium carbonate (CaCO3) is often treated with stearic acid (SA) to decrease its polarity. However, the method of application of the SA treatments has a strong influence on CaCO3 thermoplastic composite's interfacial structure and distribution. Several of papers describe the promising effects of SA surface treatment, but few compare the treatment process and its effect on the properties of the final thermoplastic composite. In the current study, we assessed a new SA treatment method, namely, complex treatment for polymer composite fabrication with HDPE. Subsequently, a comparative study was performed between the "complex" process and the other existing methods. The composites were assessed using different experiments included scanning electron microscopy (SEM), void content, density, wettability, differential scanning calorimetry (DSC), and tensile tests. It was observed that the "complex" surface treatment yielded composites with a significantly lower voids content and higher density compared to other surface treatments. This indicates that after the "complex" treatment process, the CaCO3 particles and HDPE matrix are more tightly packed than other methods. DSC and wettability results suggest that the "wet" and "complex" treated CaCO3 composites had a significantly higher heat of fusion and moisture resistance compared to the "dry" treated CaCO3 composites. Furthermore, "wet" and "complex" treated CaCO3 composites have a significantly higher tensile strength than the composites containing untreated and "dry" treated CaCO3. This is mainly because the "wet" and "complex" treatment processes have increased adsorption density of stearate, which enhances the interfacial interaction between matrix and filler. These results confirm that the chemical adsorption of the surfactant ions at the solid-liquid interface is higher than at other interface. From this study, it was concluded that the utilization of the "complex" method minimised the negative effects of void

  16. Tailoring activated carbon by surface chemical modification with O, S, and N containing molecules

    Directory of Open Access Journals (Sweden)

    Rachel RibeiroVieira Azzi Rios

    2003-06-01

    Full Text Available In this work the surface of activated carbon was chemically modified in order to introduce O, S and N containing groups. The activated carbon surface was selectively oxidized with concentrated HNO3 under controlled conditions. Characterization by thermogravimetric analyses, infrared spectroscopy and NaOH titration suggested the formation of mainly -COOH and small amounts of -OH groups, with concentration of approximately 4.10(21 groups/g of carbon. These -COOH functionalized carbons showed high adsorption capacity for metal cations in aqueous solution in the following order: Pb+2>Cu+2>Ni+2 >Cd+2~Co+2>Ca+2 , suggesting a cation exchange mechanism via a surface complex [COO-M+2]. These -COOHsurf groups can be reacted with SOCl2 to produce a surface acylchloride group, -COCl. This surface -COCl group proved to be a very reactive and versatile intermediate for the grafting of different S and N containing molecules onto the carbon surface, such as 1,2-ethaneditiol (EDT-, HSCH2CH2SH 1,7-dimercapto-4-thioheptane (DMTH-HSCH2CH2CH2SCH2CH 2CH2SH or 1,2-ethylenediamine (EDA- NH2CH2CH2NH2 and triethyltetraamine, TEA (H2NCH2CH2NHCH2CH 2NHCH2CH2 NH2. The characterization of these materials was carried out by TG, IR and TPDMS (Temperature Programmed Decomposition Mass Spectrometry experiments suggesting the formation of thioesther and amide surface groups, i.e. -COSR and -CONHR, with yields of approximately 50 and 75% for the reaction with DME and EDA, respectively. Preliminary adsorption experiments showed that these materials can efficiently remove metals such as Pb+2, Cu+2 and Ni+2 from aqueous medium.

  17. Chemical modification of titanium isopropoxide for producing stable dispersion of titania nano-particles

    Energy Technology Data Exchange (ETDEWEB)

    Mahata, S. [National Institute of Science and Technology, Berhampur, Orissa (India); Mondal, B., E-mail: bnmondal@rediffmail.com [Centre for Advanced Materials Processing, Central Mechanical Engineering Research Institute, Durgapur 713 209 (India); Mahata, S.S. [National Institute of Science and Technology, Berhampur, Orissa (India); Usha, K. [Bengal College of Engineering and Technology, Durgapur (India); Mandal, N.; Mukherjee, K. [Centre for Advanced Materials Processing, Central Mechanical Engineering Research Institute, Durgapur 713 209 (India)

    2015-02-01

    Stable colloidal TiO{sub 2} nano-particles are synthesized through the controlled hydrolysis of chemically modified titanium (Ti) isopropoxide with acetylacetone and acetic acid whereas ammonium salts of poly(acrylic acid) is used as a dispersing agent. Acetylacetone and acetic acid used as chelating ligand to retard the hydrolysis and condensation rates. The process is found promising for producing homogeneous aqueous phase colloidal dispersion of TiO{sub 2} particles. Fourier transformed infrared and nuclear magnetic resonance spectra reveal the formation of monodentate bridging of ligands with Ti-isopropoxide. UV–Vis spectroscopy confirms the effective adsorption of poly(acrylic acid) within the modified Ti precursor. Zeta potential of modified titanium isopropoxide precursor is measured to understand its stability in different pH. The thermal stability of the precursors modified with different chelating ligands and dispersing agent has been studied using thermo-gravimetric in conjunction to differential thermal analysis (TG-DTA). Phase formation behavior and the morphological features of the synthesized particles are studied using X-ray diffraction and electron microscopy techniques. The sizes of the anatase phase particles are found in the range of 12–20 nm. - Highlights: • Nanosized colloidal TiO{sub 2} is prepared by controlled hydrolysis of Ti-isopropoxide. • Effect of chelating and dispersing agent on stability of colloidal TiO{sub 2} is studied. • Phase, morphology and stability of colloidal TiO{sub 2} are investigated. • The sizes of synthesized TiO{sub 2} particles are found in the range of 12–20 nm. • Suitable chelating and dispersing agent can improve particle loading in sol.

  18. Critical role of surface chemical modifications induced by length shortening on multi-walled carbon nanotubes-induced toxicity

    Directory of Open Access Journals (Sweden)

    Bussy Cyrill

    2012-11-01

    Full Text Available Abstract Given the increasing use of carbon nanotubes (CNT in composite materials and their possible expansion to new areas such as nanomedicine which will both lead to higher human exposure, a better understanding of their potential to cause adverse effects on human health is needed. Like other nanomaterials, the biological reactivity and toxicity of CNT were shown to depend on various physicochemical characteristics, and length has been suggested to play a critical role. We therefore designed a comprehensive study that aimed at comparing the effects on murine macrophages of two samples of multi-walled CNT (MWCNT specifically synthesized following a similar production process (aerosol-assisted CVD, and used a soft ultrasonic treatment in water to modify the length of one of them. We showed that modification of the length of MWCNT leads, unavoidably, to accompanying structural (i.e. defects and chemical (i.e. oxidation modifications that affect both surface and residual catalyst iron nanoparticle content of CNT. The biological response of murine macrophages to the two different MWCNT samples was evaluated in terms of cell viability, pro-inflammatory cytokines secretion and oxidative stress. We showed that structural defects and oxidation both induced by the length reduction process are at least as responsible as the length reduction itself for the enhanced pro-inflammatory and pro-oxidative response observed with short (oxidized compared to long (pristine MWCNT. In conclusion, our results stress that surface properties should be considered, alongside the length, as essential parameters in CNT-induced inflammation, especially when dealing with a safe design of CNT, for application in nanomedicine for example.

  19. Modifications in the chemical compounds and sensorial attributes of Engraulis anchoita fillet during marinating process

    Directory of Open Access Journals (Sweden)

    Maria Isabel Yeannes

    2008-12-01

    Full Text Available Marinated fish are fish products preserved by the combined action of salt and organic acids. The objective of this work was to analyze the variations in the chemical compounds of anchovy fillets that give them sensorial characteristics during the marinating process of Engraulis anchoita. The protein content decreased slightly and the TVB-N level decreased significantly in both the brining and marinating stages. In the marinating stage an increase in the total free aminoacids was observed. The NBV level in the brining and marinating solutions increased during these stages due to the solubilization of the non-protein nitrogenous compounds and the degradation of some protein compounds.The decrease of the contents of protein and TVB-N, and the increase of the acidity and the free aminoacids content during the marinating process give the marinated fillets the characteristic texture and aroma.Peixes marinados são produtos obtidos pela ação combinada de sal e ácidos orgânicos. O presente estudo teve como objetivo avaliar as alterações químicas e sensoriais em filés de anchoita (Engraulis anchoita durante o processo de marinado. O conteúdo de proteína apresentou decréscimo significativo durante a salga. O teor de Bases Voláteis Totais-N-BVT, apresentou uma diminuição considerável durante a salga e marinacão. Na fase de marinado, foi observado um aumento em aminoácidos livres totais. Foi constatada a presença de N-BVT na salmoura e na solução oriunda do processo de obtenção de marinado, devido à solubilização de nitrogênio não protéico, que podem ter sido acrescidos de alguns compostos de degradação protéica. A redução do conteúdo de proteína e N-BVT e o aumento de acidez e de aminoácidos livres gerados durante ou processo de elaboração do marinado fazem com que os filés marinados adquiram textura e aroma característicos.

  20. Chemical surface modification of calcium carbonate particles with stearic acid using different treating methods

    Energy Technology Data Exchange (ETDEWEB)

    Cao, Zhi [Materials Research Institute, Athlone Institute of Technology, Athlone (Ireland); Daly, Michael [Mergon International, Castlepollard, Westmeath (Ireland); Clémence, Lopez [Polytech Grenoble, Grenoble (France); Geever, Luke M.; Major, Ian; Higginbotham, Clement L. [Materials Research Institute, Athlone Institute of Technology, Athlone (Ireland); Devine, Declan M., E-mail: ddevine@ait.ie [Materials Research Institute, Athlone Institute of Technology, Athlone (Ireland)

    2016-08-15

    strength than the composites containing untreated and “dry” treated CaCO{sub 3}. This is mainly because the “wet” and “complex” treatment processes have increased adsorption density of stearate, which enhances the interfacial interaction between matrix and filler. These results confirm that the chemical adsorption of the surfactant ions at the solid-liquid interface is higher than at other interface. From this study, it was concluded that the utilization of the “complex” method minimised the negative effects of void coalescence provides key information for the improvement of existing processes.

  1. ReportSites - A Computational Method to Extract Positional and Physico- Chemical Information from Large-Scale Proteomic Post-Translational Modification Datasets

    DEFF Research Database (Denmark)

    Edwards, Alistair; Edwards, Gregory; Larsen, Martin Røssel;

    2012-01-01

    Background: Extracting biological meaning from proteomic datasets containing post-translational modification is a central challenge of large scale proteomics and systems biology. We report the generation of a new program (Report Sites) to precisely identify the location and local chemical...... thousand phospho sites. Basic properties of modified proteins, such as site location in the context of the complete protein, were also documented. This program can be easily adapted to any post-translational modification (or, indeed, to any defined amino acid sequence), or expanded to include more...... descriptive factors (such as modification of binding domains or protein structure).This makes it a versatile tool with the potential to aid in revealing new aspects of post-translational modification distribution. The code is freely available from the authors upon request and is accessible online....

  2. Screening of a chemical library by HT-G4-FID for discovery of selective G-quadruplex binders.

    Science.gov (United States)

    Largy, Eric; Saettel, Nicolas; Hamon, Florian; Dubruille, Sylvie; Teulade-Fichou, Marie-Paule

    2012-01-01

    Due to the lack of structural guidelines about G-quadruplex ligands, rational design cannot be the only approach to discover potent G4-ligands. As a complementary approach, screening of chemical library may provide interesting scaffolds known as hits provided that specific tools are available. In this work, the Institut Curie-CNRS chemical library was firstly screened by chemoinformatics methods. Similarity estimations by comparison with reference compounds (Phen-DC3, 360A, MMQ12) provided a set of molecules, which were then evaluated by high-throughput G4-FID (HT-G4-FID) against various G-quadruplex DNA. A full investigation of the most interesting molecules, using the HT-G4-FID assay and molecular modeling, supplied an interesting structure-activity relationship confirming the efficiency of this general approach. Overall, we demonstrated that HT-G4-FID coupled with screening of chemical libraries is a powerful tool to identify new G4-DNA binding scaffolds.

  3. Combined Rational Design and a High Throughput Screening Platform for Identifying Chemical Inhibitors of a Ras-activating Enzyme*

    Science.gov (United States)

    Evelyn, Chris R.; Biesiada, Jacek; Duan, Xin; Tang, Hong; Shang, Xun; Papoian, Ruben; Seibel, William L.; Nelson, Sandra; Meller, Jaroslaw; Zheng, Yi

    2015-01-01

    The Ras family small GTPases regulate multiple cellular processes, including cell growth, survival, movement, and gene expression, and are intimately involved in cancer pathogenesis. Activation of these small GTPases is catalyzed by a special class of enzymes, termed guanine nucleotide exchange factors (GEFs). Herein, we developed a small molecule screening platform for identifying lead hits targeting a Ras GEF enzyme, SOS1. We employed an ensemble structure-based virtual screening approach in combination with a multiple tier high throughput experimental screen utilizing two complementary fluorescent guanine nucleotide exchange assays to identify small molecule inhibitors of GEF catalytic activity toward Ras. From a library of 350,000 compounds, we selected a set of 418 candidate compounds predicted to disrupt the GEF-Ras interaction, of which dual wavelength GDP dissociation and GTP-loading experimental screening identified two chemically distinct small molecule inhibitors. Subsequent biochemical validations indicate that they are capable of dose-dependently inhibiting GEF catalytic activity, binding to SOS1 with micromolar affinity, and disrupting GEF-Ras interaction. Mutagenesis studies in conjunction with structure-activity relationship studies mapped both compounds to different sites in the catalytic pocket, and both inhibited Ras signaling in cells. The unique screening platform established here for targeting Ras GEF enzymes could be broadly useful for identifying lead inhibitors for a variety of small GTPase-activating GEF reactions. PMID:25825487

  4. Cellular uptake and cytotoxic potential of respirable bentonite particles with different quartz contents and chemical modifications in human lung fibroblasts

    Energy Technology Data Exchange (ETDEWEB)

    Geh, Stefan; Rettenmeier, Albert W.; Dopp, Elke [University Hospital, Institute of Hygiene and Occupational Medicine, Essen (Germany); Yuecel, Raif [University Hospital, Institute of Cell Biology (Cancer Research), Essen (Germany); Duffin, Rodger [Institute of Environmental Health Research (IUF), Duesseldorf (Germany); University of Edinburgh, ELEGI COLT Lab, Scotland (United Kingdom); Albrecht, Catrin; Borm, Paul J.A. [Institute of Environmental Health Research (IUF), Duesseldorf (Germany); Armbruster, Lorenz [Verein fuer Technische Sicherheit und Umweltschutz e.V., Gotha (Germany); Raulf-Heimsoth, Monika; Bruening, Thomas [Research Institute for Occupational Medicine of the Institutions for Statutory Accident Insurance and Prevention (BGFA), Bochum (Germany); Hoffmann, Eik [University of Rostock, Institute of Biology, Department of Cell Biology and Biosystems Technology, Rostock (Germany)

    2006-02-01

    Considering the biological reactivity of pure quartz in lung cells, there is a strong interest to clarify the cellular effects of respirable siliceous dusts, like bentonites. In the present study, we investigated the cellular uptake and the cytotoxic potential of bentonite particles (Oe< 10 {mu}m) with an {alpha}-quartz content of up to 6% and different chemical modifications (activation: alkaline, acidic, organic) in human lung fibroblasts (IMR90). Additionally, the ability of the particles to induce apoptosis in IMR90-cells and the hemolytic activity was tested. All bentonite samples were tested for endotoxins with the in vitro-Pyrogen test and were found to be negative. Cellular uptake of particles by IMR90-cells was studied by transmission electron microscopy (TEM). Cytotoxicity was analyzed in IMR90-cells by determination of viable cells using flow cytometry and by measuring of the cell respiratory activity. Induced apoptotic cells were detected by AnnexinV/Propidiumiodide-staining and gel electrophoresis. Our results demonstrate that activated bentonite particles are better taken up by IMR90-cells than untreated (native) bentonite particles. Also, activated bentonite particles with a quartz content of 5-6% were more cytotoxic than untreated bentonites or bentonites with a quartz content lower than 4%. The bentonite samples induced necrotic as well as apoptotic cell death. In general, bentonites showed a high membrane-damaging potential shown as hemolytic activity in human erythrocytes. We conclude that cellular effects of bentonite particles in human lung cells are enhanced after chemical treatment of the particles. The cytotoxic potential of the different bentonites is primarily characterized by a strong lysis of the cell membrane. (orig.)

  5. Hazard screening of chemical releases and environmental equity analysis of populations proximate to toxic release inventory facilities in Oregon.

    Science.gov (United States)

    Neumann, C M; Forman, D L; Rothlein, J E

    1998-04-01

    A comprehensive approach using hazard screening, demographic analysis, and a geographic information system (GIS) for mapping is employed to address environmental equity issues in Oregon. A media-specific chronic toxicity index [or chronic index (CI)] was used to compare environmental chemical releases reported in the EPA's Toxic Chemical Release Inventory (TRI) database. In 1992, 254 facilities reportedly released more than 40 million pounds of toxic chemicals directly into the environment on-site or transferred them to sewage treatment plants or other off-site facilities for disposal and recycling. For each reported on-site TRI chemical release, a CI based on oral toxicity factors and total mass was calculated. CIs were aggregated on a media-, facility-, and chemical-specific basis. Glycol ethers, nickel, trichloroethylene, chloroform, and manganese were ranked as the top five chemicals released statewide based on total CI. In contrast, based on total mass, methanol, nickel, ammonia, acetone, and toluene were identified as the top five TRI chemicals released in Oregon. TRI facility rankings were related to the demographics and household income of surrounding neighborhoods using bivariate GIS mapping and statistical analysis. TRI facilities were disproportionately located in racial and ethnic minority neighborhoods. They were also located in areas with lower incomes compared to those in the surrounding county. No relationship was observed between the hazard ranking of the TRI facilities overall and socioeconomic characteristics of the community in which they were located.

  6. Chemical modification of magnetite nanoparticles and preparation of acrylic-base magnetic nanocomposite particles via miniemulsion polymerization

    Science.gov (United States)

    Mahdieh, Athar; Mahdavian, Ali Reza; Salehi-Mobarakeh, Hamid

    2017-03-01

    Nowadays, magnetic nanocomposite particles have attracted many interests because of their versatile applications. A new method for chemical modification of Fe3O4 nanoparticles with polymerizable groups is presented here. After synthesis of Fe3O4 nanoparticles by co-precipitation method, they were modified sequentially with 3-aminopropyl triethoxysilane (APTES), acryloyl chloride (AC) and benzoyl chloride (BC) and all were characterized by FTIR, XRD, SEM and TGA analyses. Then the modified magnetite nanoparticles with unsaturated acrylic groups were copolymerized with methyl methacrylate (MMA), butyl acrylate (BA) and acrylic acid (AA) through miniemulsion polymerization. Although several reports exist on preparation of magnetite-base polymer particles, but the efficiency of magnetite encapsulationwith reasonable content and obtaining final stable latexes with limited aggregation ofFe3O4 are still important issues. These were considered here by controlling reaction parameters. Hence, a seriesofmagneticnanocomposites latex particlescontaining different amounts of Fe3O4 nanoparticles (0-10 wt%) were prepared with core-shell morphology and diameter below 200 nm and were characterized by FT-IR, DSC and TGA analyses. Their morphology and size distribution were studied by SEM, TEM and DLS analyses too. Magnetic properties of all products were also measuredby VSM analysis and the results revealed almost superparamagnetic properties for the obtained nanocomposite particles.

  7. Surface chemical modification of TEOS based silica aerogels synthesized by two step (acid-base) sol-gel process

    Energy Technology Data Exchange (ETDEWEB)

    Bhagat, Sharad D. [Air Glass Laboratory, Department of Physics, Shivaji University, Kolhapur 416 004, Maharashtra (India); Rao, A. Venkateswara [Air Glass Laboratory, Department of Physics, Shivaji University, Kolhapur 416 004, Maharashtra (India)]. E-mail: avrao_phy@unishivaji.ac.in

    2006-04-15

    The present paper describes the comparative studies on the hydrophobic and physical properties of the tetraethoxysilane (TEOS) based silica aerogels prepared by two step sol-gel process followed by supercritical drying. Silica alcogels were prepared by keeping the molar ratio of TEOS:methanol (MeOH):H{sub 2}O (acidic):H{sub 2}O (basic) constant at 1:33:3.5:3.5 with oxalic acid and ammonium hydroxide concentrations fixed at 0.001 and 1 M, respectively. In all, nine different co-precursors (CP) of the type R {sub n}SiX{sub 4-n}, have been used. The aerogels have been characterized by density, porosity, percentage of volume shrinkage, optical transmission, contact angle and thermal conductivity measurements. The surface chemical modification of silica aerogels was confirmed by the presence of C-H and Si-C peaks at 2900, 1450 and 840 cm{sup -1}, respectively, from the Fourier transform-infrared spectroscopy (FT-IR). The microstructure of the aerogels was studied using transmission electron microscopy (TEM) and scanning electron microscopy (SEM) techniques. In addition to these studies, the stability of the hydrophobic aerogels against an organic impurity (methanol, in the present studies) in water has also been studied.

  8. Surface chemical modification of TEOS based silica aerogels synthesized by two step (acid base) sol gel process

    Science.gov (United States)

    Bhagat, Sharad D.; Rao, A. Venkateswara

    2006-04-01

    The present paper describes the comparative studies on the hydrophobic and physical properties of the tetraethoxysilane (TEOS) based silica aerogels prepared by two step sol-gel process followed by supercritical drying. Silica alcogels were prepared by keeping the molar ratio of TEOS:methanol (MeOH):H 2O (acidic):H 2O (basic) constant at 1:33:3.5:3.5 with oxalic acid and ammonium hydroxide concentrations fixed at 0.001 and 1 M, respectively. In all, nine different co-precursors (CP) of the type R nSiX 4 - n, have been used. The aerogels have been characterized by density, porosity, percentage of volume shrinkage, optical transmission, contact angle and thermal conductivity measurements. The surface chemical modification of silica aerogels was confirmed by the presence of C sbnd H and Si sbnd C peaks at 2900, 1450 and 840 cm -1, respectively, from the Fourier transform-infrared spectroscopy (FT-IR). The microstructure of the aerogels was studied using transmission electron microscopy (TEM) and scanning electron microscopy (SEM) techniques. In addition to these studies, the stability of the hydrophobic aerogels against an organic impurity (methanol, in the present studies) in water has also been studied.

  9. Structural features of the pore formed by Staphylococcus aureus alpha-toxin inferred from chemical modification and primary structure analysis.

    Science.gov (United States)

    Menestrina, G; Belmonte, G; Parisi, V; Morante, S

    1992-09-01

    Staphylococcus aureus alpha-toxin makes cells and model membranes permeable to ions and uncharged molecules by opening oligomeric pores of uniform size. Its primary sequence reveals peculiar features which give some hints on the structure of the pore. A flexible region separating the toxin into two halves, several amphiphilic beta-strands and two amphiphilic alpha-helices long enough to span the hydrophobic core of the lipid bilayer are predicted. In analogy to bacterial porins, we propose that the inner walls of the pore are, at least in part, built by an amphiphilic beta-barrel. The model is consistent with circular dichroism data and with the electrophysiological properties of the pore. Functional information on this toxin were obtained by chemical modification of its four histidine residues. Specific carbethoxylation suggested they have different roles: one is required for specific receptor binding, one for oligomerisation and two for unspecific lipid binding. A tentative assignment of each histidine to its specific role is done on the basis of the structural predictions. A functionally related hemolysin, Aeromonas hydrophyla aerolysin, reveals remarkably similar features including the presence and location of histidines involved in receptor binding and oligomerisation.

  10. Shifting Phases for Patchy Particles - Effect of mutagenesis and chemical modification on the phase diagram of human gamma D crystallin

    Science.gov (United States)

    McManus, Jennifer J.; James, Susan; McNamara, Ruth; Quinn, Michelle

    2014-03-01

    Single mutations in human gamma D crystallin (HGD), a protein found in the eye lens are associated with several childhood cataracts. Phase diagrams for several of these protein mutants have been measured and reveal that phase boundaries are shifted compared with the native protein, leading to condensation of protein in a physiologically relevant regime. Using HGD as a model protein, we have constructed phase diagrams for double mutants of the protein, incorporating two single amino acid substitutions for which phase diagrams are already known. In doing so, the characteristics of each of the single mutations are maintained but both are now present in the same protein particle. While these proteins are not of interest physiologically, this strategy allows the controlled synthesis of nano-scale patchy particles in which features associated with a known phase behavior can be included. It can also provide a strategy for the controlled crystallisation of proteins. Phase boundaries also change after the chemical modification of the protein, through the covalent attachment of fluorescent labels, for example, and this will also be discussed. The authors acknowledge Science Foundation Ireland Stokes Lectureship and Grant 11/RFP.1/PHY/3165. The authors also acknowledge the Irish Research Council and the John and Pat Hume Scholarship.

  11. Acid-induced structural modifications of unsaturated Fatty acids and phenolic olive oil constituents by nitrite ions: a chemical assessment.

    Science.gov (United States)

    Napolitano, Alessandra; Panzella, Lucia; Savarese, Maria; Sacchi, Raffaele; Giudicianni, Italo; Paolillo, Livio; d'Ischia, Marco

    2004-10-01

    The structural modifications of the unsaturated fatty acid components of triglycerides in extra virgin olive oil (EVOO) following exposure to nitrite ions in acidic media were determined by two-dimensional (2D) NMR spectroscopy, aided by (15)N labeling and GC analysis, allowing investigation of the matrix without fractionation steps. In the presence of excess nitrite ions in a 1% sulfuric acid/oil biphasic system, extensive double bond isomerization of the oleic/linoleic acid components of triglycerides was observed associated with nitration/oxidation processes. Structurally modified species were identified as E/Z-nitroalkene, 1,2-nitrohydroxy, and 3-nitro-1-alkene(1,5-diene) derivatives based on (1)H, (13)C, and (15)N 2D NMR analysis in comparison with model compounds. Minor constituents of EVOO, including phenolic compounds and tocopherols, were also substantially modified by nitrite-derived nitrating species, even under milder reaction conditions relevant to those occurring in the gastric compartments. Novel nitrated derivatives of tyrosol, hydroxytyrosol, and oleuropein (6-8) were identified by LC/MS analysis of the polar fraction of EVOO and by comparison with synthetic samples. Overall, these results provide the first systematic description at the chemical level of the consequences of exposing EVOO to nitrite ions at acidic pH and offer an improved basis for further investigations in the field of toxic nitrosation/nitration reactions and dietary antinitrosating agents.

  12. High-throughput fluorescence polarization assay for chemical library screening against anti-apoptotic Bcl-2 family member Bfl-1.

    Science.gov (United States)

    Zhai, Dayong; Godoi, Paulo; Sergienko, Eduard; Dahl, Russell; Chan, Xochella; Brown, Brock; Rascon, Justin; Hurder, Andrew; Su, Ying; Chung, Thomas D Y; Jin, Chaofang; Diaz, Paul; Reed, John C

    2012-03-01

    Overexpression of the anti-apoptotic Bcl-2 family proteins occurs commonly in human cancers. Bfl-1 is highly expressed in some types of malignant cells, contributing significantly to tumor cell survival and chemoresistance. Therefore, it would be desirable to have chemical antagonists of Bfl-1. To this end, we devised a fluorescence polarization assay (FPA) using Bfl-1 protein and fluorescein-conjugated Bid BH3 peptide, which was employed for high-throughput screening of chemical libraries. Approximately 66 000 compounds were screened for the ability to inhibit BH3 peptide binding to Bfl-1, yielding 14 reproducible hits with ≥50% displacement. After dose-response analysis and confirmation using a secondary assay based on time-resolved fluorescence resonance energy transfer (TR-FRET), two groups of Bfl-1-specific inhibitors were identified, including chloromaleimide and sulfonylpyrimidine series compounds. FPAs generated for each of the six anti-apoptotic Bcl-2 proteins demonstrated selective binding of both classes of compounds to Bfl-1. Analogs of the sulfonylpyrimidine series were synthesized and compared with the original hit for Bfl-1 binding by both FPAs and TR-FRET assays. The resulting structure-activity relation analysis led to the chemical probe compound CID-2980973 (ML042). Collectively, these findings demonstrate the feasibility of using the HTS assay for discovery of selective chemical inhibitors of Bfl-1.

  13. Endocrine Disruptor Screening Program (EDSP) Universe of Chemicals and General Validation Principles

    Science.gov (United States)

    This document was developed by the EPA to provide guidance to staff and managers regarding the EDSP universe of chemicals and general validation principles for consideration of computational toxicology tools for chemical prioritization.

  14. Preparation of conversion coating on Ti-6Al-4V alloy in mixed solution of phytic acid and ammonium fluoride through chemical modification

    Science.gov (United States)

    Li, Lanlan; He, Jian; Yang, Xu

    2016-05-01

    Conversion coatings on Ti-6Al-4V alloy was prepared through chemical modification in phytic acid and ammonium fluoride mixed solution. The influences of pH, time and the composition of solution on the microstructure of alloy surface were investigated. Scanning electron microscopy was used to observe the microstructure. The chemical composition of alloy surface before and after modification was investigated by energy dispersive X-ray spectroscopy. The results indicated that a conversion coating could be formed on the Ti-6Al-4V alloy in a mixed solution of phytic acid and ammonium fluoride, the growth and microstructure of the conversion coatings were critically dependent on the pH, time and concentration of phytic acid and ammonium fluoride. In 100 mg/ml phytic acid containing 125 mg/ml ammonium fluoride solution with a pH of 6, a compact conversion coating with the thickness of about 4.7 μm formed after 30 min immersion on Ti-6Al-4V alloy surface. The preliminary evaluation of bioactivity of conversion coating was performed by in vitro cell experiments. The results showed that this chemical modification method is a promising surface modification technique for Ti-6Al-4V alloy inplants.

  15. Chemical modification of Penicillium 1,2-alpha-D-mannosidase by water-soluble carbodi-imide: identification of a catalytically important aspartic acid residue.

    Science.gov (United States)

    Yoshida, T; Maeda, K; Kobayashi, M; Ichishima, E

    1994-01-01

    1,2-alpha-D-Mannosidase from Penicillium citrinum was inactivated by chemical modification with 1-ethyl-3-(3-dimethylamino-propyl)carbodi-imide (EDC). Most of the activity was lost after modification in the absence of a nucleophile, glycine ethyl ester. 1-Deoxymannojirimycin (dMM), a competitive inhibitor of the enzyme, showed partial protection against the inactivation. After the modification by EDC without the presence of a nucleophile, proteolytic digests of the enzyme were analysed by reversed-phase h.p.l.c. and a unique peptide was shown to decrease when dMM was present during the modification. The peptide was absent from the digests of unmodified enzyme. The amino acid sequence of the peptide (A; Ile-Gly-Pro) was identical in part with that of the adjacent peptide (B; Ile-Gly-Pro-Asp-Ser-Trp-Gly-Trp-Asp-Pro-Lys). When cholecystokinin tetrapeptide (Trp-Met-Asp-Phe-NH2) was modified by EDC alone, the modified peptide could be separated from unmodified peptide by reversed-phase h.p.i.c., and Edman degradation was stopped before the modified aspartic acid residue. This suggested that, in the enzyme, peptide A was derived from peptide B by the modification. Consequently, Asp-4 in peptide B was assumed to be masked by dMM during the modification, and to be involved in the interaction of the enzyme with its substrate. PMID:7945271

  16. Data from Tiered High-Throughput Screening Approach to Identify Thyroperoxidase Inhibitors within the ToxCast Phase I and II Chemical Libraries

    Data.gov (United States)

    U.S. Environmental Protection Agency — High-throughput screening for potential thyroid-disrupting chemicals requires a system of assays to capture multiple molecular-initiating events (MIEs) that converge...

  17. Tiered High-Throughput Screening Approach to Identify Thyroperoxidase Inhibitors within the ToxCast Phase I and II Chemical Libraries

    Science.gov (United States)

    High-throughput screening (HTS) for potential thyroid–disrupting chemicals requires a system of assays to capture multiple molecular-initiating events (MIEs) that converge on perturbed thyroid hormone (TH) homeostasis. Screening for MIEs specific to TH-disrupting pathways is limi...

  18. Corrosion Screening of EV31A Magnesium and Other Magnesium Alloys using Laboratory-Based Accelerated Corrosion and Electro-Chemical Methods

    Science.gov (United States)

    2014-07-01

    Corrosion Screening of EV31A Magnesium and Other Magnesium Alloys Using Laboratory-Based Accelerated Corrosion and Electro-chemical Methods...originator. Army Research Laboratory Aberdeen Proving Ground, MD 21005-5066 ARL-TR-6899 July 2014 Corrosion Screening of EV31A...Magnesium and Other Magnesium Alloys Using Laboratory-Based Accelerated Corrosion and Electro-chemical Methods Brian E. Placzankis, Joseph P

  19. IN VIVO SCREENING OF CHEMICAL MODIFICATIONS OF siRNAs FOR EFFECT ON THE INNATE IMMUNE RESPONSE IN FISH

    DEFF Research Database (Denmark)

    Lorenzen, Niels; Schyth, Brian Dall; Bramsen, J. B.;

    the antiviral activities of these duplexes. We conclude that the fish in vivo model is a potent tool for gaining insight into the overall triggering of antiviral reactions by siRNAs in vertebrates. The perspective is to learn how to avoid triggering of non-specific antiviral responses and still allow uptake...

  20. Using the pea aphid Acrythociphon pisum as a tool for screening biological responses to chemicals and drugs

    Directory of Open Access Journals (Sweden)

    Ledger Terence

    2009-09-01

    Full Text Available Abstract Background Though the biological process of aphid feeding is well documented, no one to date has sought to apply it as a tool to screen the biological responses to chemicals and drugs, in ecotoxicology, genotoxicology and/or for interactions in the cascade of sequential molecular events of embryogenesis. Parthenogenetic insect species present the advantage of an anatomical system composed of multiple germarium/ovarioles in the same mother with all the intermediate maturation stages of embryos from oocyte to first instar larva birth. This could be used as an interesting model to visualize at which step drugs interact with the cell signalling pathway during the ordered developmental process. Findings We designed a simple test for screening drugs by investigating simultaneously zygote mitotic division, the progression of embryo development, cell differentiation at early developmental stages and finally organogenesis and population growth rate. We aimed to analyze the toxicology effects of compounds and/or their interference on cellular signalling by examining at which step of the cascade, from zygote to mature embryo, the developmental process is perturbed. We reasoned that a parthenogenetic founder insect, in which the ovarioles shelter numerous embryos at different developmental stages, would allow us to precisely pinpoint the step of embryogenesis in which chemicals act through specific molecular targets as the known ordered homeobox genes. Conclusion Using this method we report the results of a genotoxicological and demographic analysis of three compound models bearing in common a bromo group: one is integrated as a base analog in DNA synthesis, two others activate permanently kinases. We report that one compound (Br-du altered drastically embryogenesis, which argues in favor of this simple technique as a cheap first screening of chemicals or drugs to be used in a number of genotoxicology applications.

  1. The ChemScreen project to design a pragmatic alternative approachto predict reproductive toxicity of chemicals

    NARCIS (Netherlands)

    Van der Burg, B.; Wedebye, E.B.; Dietrich, D.R.; Jaworska, J.; Mangelsdorf, I.; Paune, E.; Schwarz, M.; Piersma, A.H.; Kroese, E.D.

    2015-01-01

    There is a great need for rapid testing strategies for reproductive toxicity testing, avoiding animal use.The EU Framework program 7 project ChemScreen aimed to fill this gap in a pragmatic manner prefer-ably using validated existing tools and place them in an innovative alternative testing strategy

  2. Identification of putative estrogen receptor-mediated endocrine disrupting chemicals using QSAR- and structure-based virtual screening approaches

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Liying; Sedykh, Alexander; Tripathi, Ashutosh [Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, NC (United States); Zhu, Hao [The Rutgers Center for Computational and Integrative Biology, Rutgers University, Camden, NJ (United States); Department of Chemistry, Rutgers University, Camden, NJ (United States); Afantitis, Antreas; Mouchlis, Varnavas D.; Melagraki, Georgia [NovaMechanics Ltd., Nicosia (Cyprus); Rusyn, Ivan, E-mail: iir@unc.edu [Department of Environmental Sciences and Engineering, University of North Carolina, Chapel Hill, NC (United States); Tropsha, Alexander, E-mail: alex_tropsha@unc.edu [Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, NC (United States)

    2013-10-01

    Identification of endocrine disrupting chemicals is one of the important goals of environmental chemical hazard screening. We report on the development of validated in silico predictors of chemicals likely to cause estrogen receptor (ER)-mediated endocrine disruption to facilitate their prioritization for future screening. A database of relative binding affinity of a large number of ERα and/or ERβ ligands was assembled (546 for ERα and 137 for ERβ). Both single-task learning (STL) and multi-task learning (MTL) continuous quantitative structure–activity relationship (QSAR) models were developed for predicting ligand binding affinity to ERα or ERβ. High predictive accuracy was achieved for ERα binding affinity (MTL R{sup 2} = 0.71, STL R{sup 2} = 0.73). For ERβ binding affinity, MTL models were significantly more predictive (R{sup 2} = 0.53, p < 0.05) than STL models. In addition, docking studies were performed on a set of ER agonists/antagonists (67 agonists and 39 antagonists for ERα, 48 agonists and 32 antagonists for ERβ, supplemented by putative decoys/non-binders) using the following ER structures (in complexes with respective ligands) retrieved from the Protein Data Bank: ERα agonist (PDB ID: 1L2I), ERα antagonist (PDB ID: 3DT3), ERβ agonist (PDB ID: 2NV7), and ERβ antagonist (PDB ID: 1L2J). We found that all four ER conformations discriminated their corresponding ligands from presumed non-binders. Finally, both QSAR models and ER structures were employed in parallel to virtually screen several large libraries of environmental chemicals to derive a ligand- and structure-based prioritized list of putative estrogenic compounds to be used for in vitro and in vivo experimental validation. - Highlights: • This is the largest curated dataset inclusive of ERα and β (the latter is unique). • New methodology that for the first time affords acceptable ERβ models. • A combination of QSAR and docking enables prediction of affinity and function.

  3. HIGH-THROUGHPUT CHEMICAL SCREENING USING PROTEIN PROFILING OF FISH PLASMA

    Science.gov (United States)

    Compounds that affect the hormone system, referred to as "endocrine-disrupting chemicals" (EDCs), cause human and animal health problems. It is necessary to test putative EDC chemicals for such deleterious effects, though current testing methodologies are time/animal intensive an...

  4. Chemical modification of poly(vinyl alcohol): evaluation of hydrophilic/lipophilic balance; Poli(alcool vinilico) modificado com cadeias hidrocarbonicas: avaliacao do balanco hidrofilo/lipofilo

    Energy Technology Data Exchange (ETDEWEB)

    Aranha, Isabele B.; Lucas, Elizabete F. [Universidade Federal, Rio de Janeiro, RJ (Brazil). Inst. de Macromoleculas Eloisa B. Mano]. E-mail: elucas@ima.ufrj.br

    2001-12-01

    Poly(vinyl alcohol) terpolymers have been obtained by reaction of partially hydrolized poly(vinyl alcohol) with different acid chlorides. The objective is the preparation of polymers with slight differences in their hydrophilic/lipophilic balance and in the interfacial activities of their solutions. The chemical modifications were characterized by means of {sup 1}H NMR and the polymer properties were evaluated in terms of changes in solubility and surface tension. By chemical modification, polymers with low percentage of hydrophobic group were obtained. The water-soluble polymers obtained did not have the surface tension of their solutions altered. The solubility of the modified polymers decreased markedly, even with low contents of hydrophobic groups. (author)

  5. IN SILICO SCREENING OF CHEMICAL COMPOUNDS FROM SWEET FLAG (ARACUS CALAMUS L AS α-GLUCOSIDASE INHIBITOR

    Directory of Open Access Journals (Sweden)

    Dewi Yuliana

    2013-03-01

    Full Text Available Research have been conducted screening in silico chemical compound inhibitor α-glucosidase from plants dringo (Acorus calamus L based on the binding site (binding site are owned by some of the compounds obtained respectively from the inhibition of enzyme / receptor (docking using the program Argus Lab. Model of the enzyme α-glucosidase was obtained through the protein data bank with the code 1lwj in the donwload NCBI website. Models of chemical compounds contained in dringo (A. Calamus L obtained through the site Take out "jamu" Knapsack and made in the formula structures of 2D and 3D using the program ACD / Chemsketch. Docking results showed activity in the compound 1-ethenyl-1-methyl-2,4-at (prop-1-en-2-yl Cyclohexane with free energy - 8.04385 kcal / mol, and the compound Isocaespitol with a free energy - 8.28388 kcal / mol.

  6. Theoretical and experimental spectroscopic analysis by FTIR in the effect of the silanes on the chemical modification of the surface of rice husk

    OpenAIRE

    R. Salgado-Delgado; A.M. Salgado-Delgado

    2016-01-01

    The development of new fibrous composites with specific properties has attracted a big interest in the development of new technologies. One of the biggest problems in this area is the improvement of the fiber/matrix interface to increase the mechanical properties in the final composite. In this work, surface chemical modifications of the rice husk (by-product of the rice industry) were carried out to achieve a better compatibility with diverse polymeric matrices. These modificatio...

  7. A quantitative screening-level approach to incorporate chemical exposure and risk/safety into alternative assessment evaluations.

    Science.gov (United States)

    Arnold, Scott M; Greggs, Bill; Goyak, Katy O; Landenberger, Bryce D; Mason, Ann M; Howard, Brett; Zaleski, Rosemary; Howard, Brett; Zaleski, Rosemary T

    2017-03-10

    As the general public and retailers ask for disclosure of chemical ingredients in the marketplace, a number of hazard screening tools were developed to evaluate the so called "greenness" of individual chemical ingredients and/or formulations. The majority of these tools focus only on hazard, often using chemical lists, ignoring the other part of the risk equation: exposure. Using a hazard-only focus can result in regrettable substitutions, changing one chemical ingredient for another that turns out to be more hazardous or shifts the toxicity burden to others. To minimize the incidents of regrettable substitutions, BizNGO describes 'Common Principles' to frame a process for informed substitution. Two of the six principles state reduce hazard and minimize exposure. A number of frameworks have emerged to evaluate and assess alternatives. One framework developed by leading experts under the auspices of the U.S. National Academy of Sciences recommended that hazard and exposure be specifically addressed in the same step when assessing candidate alternatives. For the alternative assessment community, this paper serves as an informational resource for considering exposure in an alternatives assessment using elements of problem formulation; product identity, use, and composition; hazard analysis; exposure analysis; and risk characterization. These conceptual elements build upon practices from government, academia, and industry and are exemplified through two hypothetical case studies demonstrating the questions asked and decisions faced in new product development. These two case studies - inhalation exposure to a generic paint product and environmental exposure to a shampoo rinsed down the drain - demonstrate the criteria, considerations, and methods required to combine exposure models addressing human health and environmental impacts to provide a screening level hazard/exposure (risk) analysis. This paper informs practices for these elements within a comparative risk

  8. A Chemical-Adsorption Strategy to Enhance the Reaction Kinetics of Lithium-Rich Layered Cathodes via Double-Shell Surface Modification.

    Science.gov (United States)

    Guo, Lichao; Li, Jiajun; Cao, Tingting; Wang, Huayu; Zhao, Naiqin; He, Fang; Shi, Chunsheng; He, Chunnian; Liu, Enzuo

    2016-09-21

    Sluggish surface reaction kinetics hinders the power density of Li-ion battery. Thus, various surface modification techniques have been applied to enhance the electronic/ionic transfer kinetics. However, it is challenging to obtain a continuous and uniform surface modification layer on the prime particles with structure integration at the interface. Instead of classic physical-adsorption/deposition techniques, we propose a novel chemical-adsorption strategy to synthesize double-shell modified lithium-rich layered cathodes with enhanced mass transfer kinetics. On the basis of experimental measurement and first-principles calculation, MoO2S2 ions are proved to joint the layered phase via chemical bonding. Specifically, the Mo-O or Mo-S bonds can flexibly rotate to bond with the cations in the layered phase, leading to the good compatibility between the thiomolybdate adsorption layer and layered cathode. Followed by annealing treatment, the lithium-excess-spinel inner shell forms under the thiomolybdate adsorption layer and functions as favorable pathways for lithium and electron. Meanwhile, the nanothick MoO3-x(SO4)x outer shell protects the transition metal from dissolution and restrains electrolyte decomposition. The double-shell modified sample delivers an enhanced discharge capacity almost twice as much as that of the unmodified one at 1 A g(-1) after 100 cycles, demonstrating the superiority of the surface modification based on chemical adsorption.

  9. A tree based method for the rapid screening of chemical fingerprints

    DEFF Research Database (Denmark)

    Kristensen, Thomas Greve; Nielsen, Jesper; Pedersen, Christian Nørgaard Storm

    2009-01-01

    The fingerprint of a molecule is a bitstring based on its structure, constructed such that structurally similar molecules will have similar fingerprints. Molecular fingerprints can be used in an initial phase for identifying novel drug candidates by screening large databases for molecules...... with fingerprints similar to a query fingerprint. In this paper, we present a method which efficiently finds all fingerprints in a database with Tanimoto coefficient to the query fingerprint above a user defined threshold. The method is based on two novel data structures for rapid screening of large databases......: the kD grid and the Multibit tree. The kD grid is based on splitting the fingerprints into k shorter bitstrings and utilising these to compute bounds on the similarity of the complete bitstrings. The Multibit tree uses hierarchical clustering and similarity within each cluster to compute similar bounds...

  10. Evaluation of food-relevant chemicals in the ToxCast high-throughput screening program

    Data.gov (United States)

    U.S. Environmental Protection Agency — Thousands of chemicals are directly added to or come in contact with food, many of which have undergone little to no toxicological evaluation. The landscape of the...

  11. Screening Chemical Effects on Steroidogenesis in H295R Human Adrenocortical Carcinoma Cells (SOT)

    Science.gov (United States)

    Proper endocrine function requires steroid hormone biosynthesis and metabolism (steroidogenesis). Disruption of steroidogenesis by environmental chemicals can result in altered hormone levels causing adverse reproductive and developmental effects. This study is the first to estab...

  12. Low-Cost, Disposable, Flexible and Highly Reproducible Screen Printed SERS Substrates for the Detection of Various Chemicals

    Science.gov (United States)

    Wu, Wei; Liu, Li; Dai, Zhigao; Liu, Juhua; Yang, Shuanglei; Zhou, Li; Xiao, Xiangheng; Jiang, Changzhong; Roy, Vellaisamy A. L.

    2015-05-01

    Ideal SERS substrates for sensing applications should exhibit strong signal enhancement, generate a reproducible and uniform response, and should be able to fabricate in large-scale and low-cost. Herein, we demonstrate low-cost, highly sensitive, disposable and reproducible SERS substrates by means of screen printing Ag nanoparticles (NPs) on a plastic PET (Polyethylene terephthalate) substrates. While there are many complex methods for the fabrication of SERS substrates, screen printing is suitable for large-area fabrication and overcomes the uneven radial distribution. Using as-printed Ag substrates as the SERS platform, detection of various commonly known chemicals have been done. The SERS detection limit of Rhodamine 6G (R6G) is higher than the concentration of 1 × 10-10 M. The relative standard deviation (RSD) value for 784 points on the detection of R6G and Malachite green (MG) is less than 20% revealing a homogeneous SERS distribution and high reproducibility. Moreover, melamine (MA) is detected in fresh liquid-milk without additional pretreatment, which may accelerate the application of rapid on-line detection of MA in liquid milk. Our screen printing method highlights the use of large-scale printing strategies for the fabrication of well-defined functional nanostructures with applications well beyond the field of SERS sensing.

  13. Rapid screening method for determination of Ecstasy and amphetamines in urine samples using gas chromatography-chemical ionisation mass spectrometry.

    Science.gov (United States)

    Pellegrini, M; Rosati, F; Pacifici, R; Zuccaro, R; Romolo, F S; Lopez, A

    2002-04-05

    The need for analytical screening tests more reliable and valid to detect amphetamine and related "designer drugs" in biological samples is becoming critical, due to the increasing diffusion of these drugs on the European illegal market. The most common screening procedures based on immunoassays suffer a number of limitations, including low sensitivity, lack of specificity and limited number of detectable substances. This paper describes a screening method based on gas-chromatography-mass-spectrometry (GC/MS) using positive chemical ionisation (PCI) detection. Methanol was used as reactant gas in the ionisation chamber. Molecular ions of different compounds were monitored, allowing a sensitivity of 5-10 ng/ml with high selectivity. The sensitivity of the method gives positive results in samples taken 48-72 h after intake of one dose of 50-100 mg. The method is simple and rapid. Sample preparation was limited to one liquid-liquid extraction, without any hydrolysis and derivatisation. Hydrolysis is critical to identify metabolites excreted as conjugates. Blank urine samples spiked with known amounts of amphetamine (AM), methylamphetamine (MA), methylenedioxyamphetamine (MDA), methylenedioxymethylamphetamine (MDMA), methylenedioxyethylamphetamine (MDEA) and methylenedioxyphenyl-N-methyl-2-butanamine (MBDB) were analysed. The method was successfully tested on real samples of urine from people, whose use of amphetamine was suspected, and results were compared with results obtained with immunoassays.

  14. Quantitative Phenotyping-Based In Vivo Chemical Screening in a Zebrafish Model of Leukemia Stem Cell Xenotransplantation

    Science.gov (United States)

    Zhang, Beibei; Shimada, Yasuhito; Kuroyanagi, Junya; Umemoto, Noriko; Nishimura, Yuhei; Tanaka, Toshio

    2014-01-01

    Zebrafish-based chemical screening has recently emerged as a rapid and efficient method to identify important compounds that modulate specific biological processes and to test the therapeutic efficacy in disease models, including cancer. In leukemia, the ablation of leukemia stem cells (LSCs) is necessary to permanently eradicate the leukemia cell population. However, because of the very small number of LSCs in leukemia cell populations, their use in xenotransplantation studies (in vivo) and the difficulties in functionally and pathophysiologically replicating clinical conditions in cell culture experiments (in vitro), the progress of drug discovery for LSC inhibitors has been painfully slow. In this study, we developed a novel phenotype-based in vivo screening method using LSCs xenotransplanted into zebrafish. Aldehyde dehydrogenase-positive (ALDH+) cells were purified from chronic myelogenous leukemia K562 cells tagged with a fluorescent protein (Kusabira-orange) and then implanted in young zebrafish at 48 hours post-fertilization. Twenty-four hours after transplantation, the animals were treated with one of eight different therapeutic agents (imatinib, dasatinib, parthenolide, TDZD-8, arsenic trioxide, niclosamide, salinomycin, and thioridazine). Cancer cell proliferation, and cell migration were determined by high-content imaging. Of the eight compounds that were tested, all except imatinib and dasatinib selectively inhibited ALDH+ cell proliferation in zebrafish. In addition, these anti-LSC agents suppressed tumor cell migration in LSC-xenotransplants. Our approach offers a simple, rapid, and reliable in vivo screening system that facilitates the phenotype-driven discovery of drugs effective in suppressing LSCs. PMID:24454867

  15. High-throughput Screening of ToxCast™ Phase I Chemicals in a Mouse Embryonic Stem Cell (mESC) Assay Reveals Disruption of Potential Toxicity Pathways

    Science.gov (United States)

    Little information is available regarding the potential for many commercial chemicals to induce developmental toxicity. The mESC Adherent Cell Differentiation and Cytoxicity (ACDC) assay is a high-throughput screen used to close this data gap. Thus, ToxCast™ Phase I chemicals wer...

  16. Sulfonamides identified as plant immune-priming compounds in high-throughput chemical screening increase disease resistance in Arabidopsis thaliana

    Directory of Open Access Journals (Sweden)

    Yoshiteru eNoutoshi

    2012-10-01

    Full Text Available Plant activators are agrochemicals that protect crops from diseases by activating the plant immune system. To isolate lead compounds for use as practical plant activators, we screened 2 different chemical libraries composed of various bioactive substances by using an established screening procedure that can selectively identify immune-priming compounds. We identified and characterized a group of sulfonamide compounds—sulfameter, sulfamethoxypyridazine, sulfabenzamide, and sulfachloropyridazine—among the various isolated candidate molecules. These sulfonamide compounds enhanced the avirulent Pseudomonas-induced cell death of Arabidopsis suspension cell cultures and increased disease resistance in Arabidopsis plants against both avirulent and virulent strains of the bacterium. These compounds did not prevent the growth of pathogenic bacteria in minimal liquid media at 200 µM. They also did not induce the expression of defense-related genes in Arabidopsis seedlings, at least not at 24 and 48 h after treatment, suggesting that they do not act as salicylic acid analogs. In addition, although sulfonamides are known to be folate biosynthesis inhibitors, the application of folate did not restore the potentiation effects of the sulfonamides on pathogen-induced cell death. Our data suggest that sulfonamides potentiate Arabidopsis disease resistance by their novel chemical properties.

  17. Screening of endocrine disrupting chemicals with MELN cells, an ER-transactivation assay combined with cytotoxicity assessment.

    Science.gov (United States)

    Berckmans, P; Leppens, H; Vangenechten, C; Witters, H

    2007-10-01

    There is growing concern that some chemicals can cause endocrine disrupting effects to wild animals and humans. Therefore a rapid and reliable screening assay to assess the activity of endocrine disrupting chemicals (EDCs) is required. These EDCs can act at multiple sites. Most studied mechanism is direct interaction with the hormone receptors, e.g. estrogen receptor. In this study the luciferase reporter gene assay using transgenic human MELN cells was used. Since cytotoxicity of the chemicals can decrease the luminescent signal in the transactivation assays, a cytotoxicity assay must be implemented. Mostly the neutral red (NR) assay is performed in parallel with the estrogenicity assay. To increase the reliability and cost-efficiency of the test, a method to measure estrogenicity and cytotoxicity in the same cell culture plate instead of in parallel plates was developed and evaluated. Therefore the NR-assay was compared with the CytoTox-ONE homogeneous membrane integrity assay. The latter measures LDH (lactate dehydrogenase) leakage based on a fluorometric method. For all compounds tested, the CytoTox-ONE test showed comparable curves and EC50-values to those obtained by the NR-assay. So the CytoTox-ONE kit, which seemed more sensitive than measurements of LDH-leakage based on a colorimetric method, is recommended to test cytotoxicity to MELN cells, with the advantage to use the same cells for ER-transactivation measurements. The chemicals tested in the optimised MELN assay showed estrogenic potencies comparable to those reported for several other transactivation assays.

  18. Modification of alumina matrices through chemical etching and electroless deposition of nano-Au array for amperometric sensing

    Directory of Open Access Journals (Sweden)

    Valinčius Gintaras

    2007-01-01

    Full Text Available AbstractSimple nanoporous alumina matrix modification procedure, in which the electrically highly insulating alumina barrier layer at the bottom of the pores is replaced with the conductive layer of the gold beds, was described. This modification makes possible the direct electron exchange between the underlying aluminum support and the redox species encapsulated in the alumina pores, thus, providing the generic platform for the nanoporous alumina sensors (biosensors with the direct amperometric signal readout fabrication.

  19. Weak Intermolecular Hydrogen Bonds with Fluorine: Detection and Implications for Enzymatic/Chemical Reactions, Chemical Properties, and Ligand/Protein Fluorine NMR Screening.

    Science.gov (United States)

    Dalvit, Claudio; Vulpetti, Anna

    2016-05-23

    It is known that strong hydrogen-bonding interactions play an important role in many chemical and biological systems. However, weak or very weak hydrogen bonds, which are often difficult to detect and characterize, may also be relevant in many recognition and reaction processes. Fluorine serving as a hydrogen-bond acceptor has been the subject of many controversial discussions and there are different opinions about it. It now appears that there is compelling experimental evidence for the involvement of fluorine in weak intramolecular or intermolecular hydrogen bonds. Using established NMR methods, we have previously characterized and measured the strengths of intermolecular hydrogen-bond complexes involving the fluorine moieties CH2 F, CHF2 , and CF3 , and have compared them with the well-known hydrogen-bond complex formed between acetophenone and the strong hydrogen-bond donor p-fluorophenol. We now report evidence for the formation of hydrogen bonds involving fluorine with significantly weaker donors, namely 5-fluoroindole and water. A simple NMR method is proposed for the simultaneous measurement of the strengths of hydrogen bonds between an acceptor and a donor or water. Important implications of these results for enzymatic/chemical reactions involving fluorine, for chemical and physical properties, and for ligand/protein (19) F NMR screening are analyzed through experiments and theoretical simulations.

  20. Gametocytocidal screen identifies novel chemical classes with Plasmodium falciparum transmission blocking activity.

    Directory of Open Access Journals (Sweden)

    Natalie G Sanders

    Full Text Available Discovery of transmission blocking compounds is an important intervention strategy necessary to eliminate and eradicate malaria. To date only a small number of drugs that inhibit gametocyte development and thereby transmission from the mosquito to the human host exist. This limitation is largely due to a lack of screening assays easily adaptable to high throughput because of multiple incubation steps or the requirement for high gametocytemia. Here we report the discovery of new compounds with gametocytocidal activity using a simple and robust SYBR Green I- based DNA assay. Our assay utilizes the exflagellation step in male gametocytes and a background suppressor, which masks the staining of dead cells to achieve healthy signal to noise ratio by increasing signal of viable parasites and subtracting signal from dead parasites. By determining the contribution of exflagellation to fluorescent signal and using appropriate cutoff values, we were able to screen for gametocytocidal compounds. After assay validation and optimization, we screened an FDA approved drug library of approximately 1500 compounds, as well as the 400 compound MMV malaria box and identified 44 gametocytocidal compounds with sub to low micromolar IC50s. Major classes of compounds with gametocytocidal activity included quaternary ammonium compounds with structural similarity to choline, acridine-like compounds similar to quinacrine and pyronaridine, as well as antidepressant, antineoplastic, and anthelminthic compounds. Top drug candidates showed near complete transmission blocking in membrane feeding assays. This assay is simple, reproducible and demonstrated robust Z-factor values at low gametocytemia levels, making it amenable to HTS for identification of novel and potent gametocytocidal compounds.

  1. Phyto chemical Screening, Antibacterial, Antifungal and Anthelmintic Activity of Morinda citrifolia stem

    Directory of Open Access Journals (Sweden)

    Dr. D. Gopala Krishna

    2013-05-01

    Full Text Available In the present study, the Petroleum Ether and Alcoholic extract of Morinda citrifolia L. (Noni stem were subjected to preliminary screening for Antimicrobial and Aanthelmintic activity. The alcoholic extract exhibited significant Anti bacterial, Antifungal activity, comparable to the standard drug Tetracycline. The Petroleum Ether and Alcoholic extract were evaluated for Anthelmintic activity on adult Indian Earthworms, ‘Pheretima posithuma’. The Alcoholic extract produced more significant Anthelmintic activity than Petroleum ether extract and the activities are comparable with the reference drug Piperazine citrate

  2. A Tree Based Method for the Rapid Screening of Chemical Fingerprints

    Science.gov (United States)

    Kristensen, Thomas G.; Nielsen, Jesper; Pedersen, Christian N. S.

    The fingerprint of a molecule is a bitstring based on its structure, constructed such that structurally similar molecules will have similar fingerprints. Molecular fingerprints can be used in an initial phase for identifying novel drug candidates by screening large databases for molecules with fingerprints similar to a query fingerprint. In this paper, we present a method which efficiently finds all fingerprints in a database with Tanimoto coefficient to the query fingerprint above a user defined threshold. The method is based on two novel data structures for rapid screening of large databases: the kD grid and the Multibit tree. The kD grid is based on splitting the fingerprints into k shorter bitstrings and utilising these to compute bounds on the similarity of the complete bitstrings. The Multibit tree uses hierarchical clustering and similarity within each cluster to compute similar bounds. We have implemented our method and tested it on a large data set from the industry. Our experiments show that our method yields a three-fold speed-up over previous methods.

  3. Current issues involving screening and identification of chemical contaminants in foods by mass spectrometry

    NARCIS (Netherlands)

    Lehotay, S.J.; Sapozhnikova, Y.; Mol, J.G.J.

    2015-01-01

    Although quantitative analytical methods must be empirically validated prior to their use in a variety of applications, including regulatory monitoring of chemical adulterants in foods, validation of qualitative method performance for the analytes and matrices of interest is frequently ignored, or g

  4. Developing, Applying, and Evaluating Models for Rapid Screening of Chemical Exposures

    DEFF Research Database (Denmark)

    Arnot, J.; Shin, H.; Ernstoff, Alexi;

    2015-01-01

    to limited exposure data there is limited information on chemical use patterns and production and emission quantities. These data gaps require the application of mass balance, statistical and quantitative structure-activity relationship (QSAR) models to predict exposure and exposure potential for humans...

  5. Modelling physico-chemical properties of (benzo)triazoles, and screening for environmental partitioning.

    Science.gov (United States)

    Bhhatarai, B; Gramatica, P

    2011-01-01

    (Benzo)triazoles are distributed throughout the environment, mainly in water compartments, because of their wide use in industry where they are employed in pharmaceutical, agricultural and deicing products. They are hazardous chemicals that adversely affect humans and other non-target species, and are on the list of substances of very high concern (SVHC) in the new European regulation of chemicals - REACH (Registration, Evaluation, Authorization and Restriction of Chemical substances). Thus there is a vital need for further investigations to understand the behavior of these compounds in biota and the environment. In such a scenario, physico-chemical properties like aqueous solubility, hydrophobicity, vapor pressure and melting point can be useful. However, the limited availability and the high cost of lab testing prevents the acquisition of necessary experimental data that industry must submit for the registration of these chemicals. In such cases a preliminary analysis can be made using Quantitative Structure-Property Relationships (QSPR) models. For such an analysis, we propose Multiple Linear Regression (MLR) models based on theoretical molecular descriptors selected by Genetic Algorithm (GA). Training and prediction sets were prepared a priori by splitting the available experimental data, which were then used to derive statistically robust and predictive (both internally and externally) models. These models, after verification of their structural applicability domain (AD), were used to predict the properties of a total of 351 compounds, including those in the REACH preregistration list. Finally, Principal Component Analysis was applied to the predictions to rank the environmental partitioning properties (relevant for leaching and volatility) of new and untested (benzo)triazoles within the AD of each model. Our study using this approach highlighted compounds dangerous for the aquatic compartment. Similar analyses using predictions obtained by the EPI Suite and

  6. Screening of chemicals with anti-estrogenic activity using in vitro and in vivo vitellogenin induction responses in zebrafish (Danio rerio).

    Science.gov (United States)

    Sun, Liwei; Wen, Liling; Shao, Xiaolu; Qian, Haifeng; Jin, Yuanxiang; Liu, Weiping; Fu, Zhengwei

    2010-02-01

    Growing concern over possible adverse effects of endocrine-disrupting chemicals (EDCs) has driven the development of associated screening methods. The use of the vitellogenin (VTG) induction response in cultured teleost hepatocytes has been suggested as an in vitro screening assay for EDCs. However, current data do not sufficiently support this assay in the routine screening of chemicals. This study established and validated the use of primary cultured hepatocytes from zebrafish to screen chemicals for anti-estrogenic activities. Here we measured the transcript levels of selected hepatic estrogen-response genes, including vtg1, vtg2 and eralpha. Two model anti-estrogens, letrozole (LET), an aromatase inhibitor, and tamoxifen (TAM), a competitive estrogen receptor, were selected as representative chemicals. Additionally, comparisons between in vitro and in vivo assays were performed. As expected, there were concentration-dependent decreases for all three genes in the liver of female zebrafish exposed to LET in vivo for 72h. Similar responses were observed in males. As for in vitro testing, no discernable alterations in the gene transcripts were found in hepatocytes from males or females. In the case of TAM, exposure for 72h caused transcriptional reduction of hepatic estrogen-response genes in females in vivo and in vitro. In males, low concentrations of TAM resulted in increased expression of genes, while the expression decreased slightly at higher concentrations. Since these observations were in agreement with the pharmaceutical properties of two tested chemicals, the primary hepatocyte culture could be a promising tool for screening suspected EDCs.

  7. Chemical Synthesis Elucidates the Immunological Importance of a Pyruvate Modification in the Capsular Polysaccharide of Streptococcus pneumoniae Serotype 4.

    Science.gov (United States)

    Pereira, Claney L; Geissner, Andreas; Anish, Chakkumkal; Seeberger, Peter H

    2015-08-17

    Carbohydrate modifications are believed to strongly affect the immunogenicity of glycans. Capsular polysaccharides (CPS) from bacterial pathogens are frequently equipped with a pyruvate that can be placed across the 4,6-, 3,4-, or 2,3-positions. A trans-2,3-linked pyruvate is present on the CPS of the Gram-positive bacterium Streptococcus pneumoniae serotype 4 (ST4), a pathogen responsible for pneumococcal infections. To assess the immunological importance of this modification within the CPS repeating unit, the first total synthesis of the glycan was carried out. Glycan microarrays containing a series of synthetic antigens demonstrated how antibodies raised against natural ST4 CPS specifically recognize the pyruvate within the context of the tetrasaccharide repeating unit. The pyruvate modification is a key motif for designing minimal synthetic carbohydrate vaccines for ST4.

  8. Chemical modification of chitosan in the absence of solvent for diclofenac sodium removal: pH and kinetics studies

    Energy Technology Data Exchange (ETDEWEB)

    Pereira, Kerlaine Alexandre Araujo; Osorio, Luizangela Reis; Silva, Marcos Pereira; Silva Filho, Edson Cavalcanti da, E-mail: edsonfilho@ufpi.edu.br [Universidade Federal do Piaui (UFPI/CCN), Teresina, PI (Brazil). Centro de Ciencias da Natureza. Lab. Interdisciplinar de Materiais Avancados; Sousa, Kaline Soares [Universidade Federal da Paraiba (UFPB/CCEN), Joao Pessoa, PB (Brazil). Centro de Ciencias Exatas e da Natureza. Dept. de Quimica

    2014-08-15

    Chitosan was modified with acetylacetone and ethylenediamine in the absence of solvent. The new biopolymer obtained from the modification was characterized by elemental analysis and NMR 13C and applied in the removal of diclofenac sodium aqueous solution varying the pH and time. Through elemental analysis was possible to verify a decreasing in C/N relation after reaction with acetylacetone and an increasing after modification with ethylenediamine. From NMR analysis was verified the appearance of peaks around 160-210 ppm in both materials due to free carbonyl groups in the first step of the modification, besides the formation of imine bonds. The adsorption tests showed that the highest value occurred at pH 4 and from the results of the kinetic study was found that maximum adsorption occurred within 45 minutes and experimental data adjusted better to linear adjustment, following pseudo second-order model. The results show a material efficient in the removal of emerging pollutants. (author)

  9. Development of a stable cell line with an intact PGC-1α/ERRα axis for screening environmental chemicals

    Energy Technology Data Exchange (ETDEWEB)

    Teng, Christina T., E-mail: teng1@niehs.nih.gov [DNTP, BioMolecular Screening Branch, Division, National Institute of Environmental Health Sciences, National Institutes of Health, Research Triangle Park, NC 27709 (United States); Beames, Burton; Alex Merrick, B. [DNTP, BioMolecular Screening Branch, Division, National Institute of Environmental Health Sciences, National Institutes of Health, Research Triangle Park, NC 27709 (United States); Martin, Negin; Romeo, Charles [DIR, Viral Core Lab, National Institute of Environmental Health Sciences, National Institutes of Health, Research Triangle Park, NC 27709 (United States); Jetten, Anton M. [DIR Laboratory of Respiratory Biology, National Institute of Environmental Health Sciences, National Institutes of Health, Research Triangle Park, NC 27709 (United States)

    2014-02-07

    Highlights: • We developed a stable cell line with intact PGC-1α/ERRα axis. • The ERRα repressor, XCT790, down regulates this pathway. • Phytoestrogen, genisten stimulates this pathway. - Abstract: The estrogen-related receptor α (ERRα) and the peroxisome proliferator-activated receptor γ (PPARγ) coactivator 1α (PGC-1α) play critical roles in the control of several physiological functions, including the regulation of genes involved in energy homeostasis. However, little is known about the ability of environmental chemicals to disrupt or modulate this important bioenergetics pathway in humans. The goal of this study was to develop a cell-based assay system with an intact PGC-1α/ERRα axis that could be used as a screening assay for detecting such chemicals. To this end, we successfully generated several stable cell lines expressing PGC-1α and showed that the reporter driven by the native ERRα hormone response unit (AAB-Luc) is active in these cell lines and that the activation is PGC-1α-dependent. Furthermore, we show that this activation can be blocked by the ERRα selective inverse agonist, XCT790. In addition, we find that genistein and bisphenol A further stimulate the reporter activity, while kaempferol has minimal effect. These cell lines will be useful for identifying environmental chemicals that modulate this important pathway.

  10. Applicability of passive sampling to bioanalytical screening of bioaccumulative chemicals in marine wildlife.

    Science.gov (United States)

    Jin, Ling; Gaus, Caroline; van Mourik, Louise; Escher, Beate I

    2013-07-16

    Quantification of bioaccumulative contaminants in biota is time and cost-intensive and the required extensive cleanup steps make it selective toward targeted chemical groups. Therefore tissue extracts prepared for chemical analysis are not amenable to assess the combined effects of unresolved complex mixtures. Passive equilibrium sampling with polydimethylsiloxane (PDMS) has the potential for unbiased sampling of mixtures, and the PDMS extracts can be directly dosed into cell-based bioassays. The passive sampling approach was tested by exposing PDMS to lipid-rich tissue (dugong blubber; 85% lipid) spiked with a known mixture of hydrophobic contaminants (five congeners of tetra- to octachloro-dibenzo-p-dioxins). The equilibrium was attained within 24 h. Lipid-PDMS partition coefficients (Klip-PDMS) ranged from 20 to 38, were independent of hydrophobicity, and within the range of those previously measured for organochlorine compounds. To test if passive sampling can be combined with bioanalysis without the need for chemical cleanup, spiked blubber-PDMS extracts were dosed into the CAFLUX bioassay, which specifically targets dioxin-like chemicals. Small quantities of lipids coextracted by the PDMS were found to affect the kinetics in the regularly applied 24-h bioassay; however, this effect was eliminated by a longer exposure period (72 h). The validated method was applied to 11 unspiked dugong blubber samples with known (native) dioxin concentrations. These results provide the first proof of concept for linking passive sampling of lipid-rich tissue with cell-based bioassays, and could be further extended to other lipid rich species and a wider range of bioanalytical end points.

  11. Quantitative phenotyping-based in vivo chemical screening in a zebrafish model of leukemia stem cell xenotransplantation.

    Directory of Open Access Journals (Sweden)

    Beibei Zhang

    Full Text Available Zebrafish-based chemical screening has recently emerged as a rapid and efficient method to identify important compounds that modulate specific biological processes and to test the therapeutic efficacy in disease models, including cancer. In leukemia, the ablation of leukemia stem cells (LSCs is necessary to permanently eradicate the leukemia cell population. However, because of the very small number of LSCs in leukemia cell populations, their use in xenotransplantation studies (in vivo and the difficulties in functionally and pathophysiologically replicating clinical conditions in cell culture experiments (in vitro, the progress of drug discovery for LSC inhibitors has been painfully slow. In this study, we developed a novel phenotype-based in vivo screening method using LSCs xenotransplanted into zebrafish. Aldehyde dehydrogenase-positive (ALDH+ cells were purified from chronic myelogenous leukemia K562 cells tagged with a fluorescent protein (Kusabira-orange and then implanted in young zebrafish at 48 hours post-fertilization. Twenty-four hours after transplantation, the animals were treated with one of eight different therapeutic agents (imatinib, dasatinib, parthenolide, TDZD-8, arsenic trioxide, niclosamide, salinomycin, and thioridazine. Cancer cell proliferation, and cell migration were determined by high-content imaging. Of the eight compounds that were tested, all except imatinib and dasatinib selectively inhibited ALDH+ cell proliferation in zebrafish. In addition, these anti-LSC agents suppressed tumor cell migration in LSC-xenotransplants. Our approach offers a simple, rapid, and reliable in vivo screening system that facilitates the phenotype-driven discovery of drugs effective in suppressing LSCs.

  12. NeuroChip: a microfluidic electrophysiological device for genetic and chemical biology screening of Caenorhabditis elegans adult and larvae.

    Science.gov (United States)

    Hu, Chunxiao; Dillon, James; Kearn, James; Murray, Caitriona; O'Connor, Vincent; Holden-Dye, Lindy; Morgan, Hywel

    2013-01-01

    Genetic and chemical biology screens of C. elegans have been of enormous benefit in providing fundamental insight into neural function and neuroactive drugs. Recently the exploitation of microfluidic devices has added greater power to this experimental approach providing more discrete and higher throughput phenotypic analysis of neural systems. Here we make a significant addition to this repertoire through the design of a semi-automated microfluidic device, NeuroChip, which has been optimised for selecting worms based on the electrophysiological features of the pharyngeal neural network. We demonstrate this device has the capability to sort mutant from wild-type worms based on high definition extracellular electrophysiological recordings. NeuroChip resolves discrete differences in excitatory, inhibitory and neuromodulatory components of the neural network from individual animals. Worms may be fed into the device consecutively from a reservoir and recovered unharmed. It combines microfluidics with integrated electrode recording for sequential trapping, restraining, recording, releasing and recovering of C. elegans. Thus mutant worms may be selected, recovered and propagated enabling mutagenesis screens based on an electrophysiological phenotype. Drugs may be rapidly applied during the recording thus permitting compound screening. For toxicology, this analysis can provide a precise description of sub-lethal effects on neural function. The chamber has been modified to accommodate L2 larval stages showing applicability for small size nematodes including parasitic species which otherwise are not tractable to this experimental approach. We also combine NeuroChip with optogenetics for targeted interrogation of the function of the neural circuit. NeuroChip thus adds a new tool for exploitation of C. elegans and has applications in neurogenetics, drug discovery and neurotoxicology.

  13. NeuroChip: a microfluidic electrophysiological device for genetic and chemical biology screening of Caenorhabditis elegans adult and larvae.

    Directory of Open Access Journals (Sweden)

    Chunxiao Hu

    Full Text Available Genetic and chemical biology screens of C. elegans have been of enormous benefit in providing fundamental insight into neural function and neuroactive drugs. Recently the exploitation of microfluidic devices has added greater power to this experimental approach providing more discrete and higher throughput phenotypic analysis of neural systems. Here we make a significant addition to this repertoire through the design of a semi-automated microfluidic device, NeuroChip, which has been optimised for selecting worms based on the electrophysiological features of the pharyngeal neural network. We demonstrate this device has the capability to sort mutant from wild-type worms based on high definition extracellular electrophysiological recordings. NeuroChip resolves discrete differences in excitatory, inhibitory and neuromodulatory components of the neural network from individual animals. Worms may be fed into the device consecutively from a reservoir and recovered unharmed. It combines microfluidics with integrated electrode recording for sequential trapping, restraining, recording, releasing and recovering of C. elegans. Thus mutant worms may be selected, recovered and propagated enabling mutagenesis screens based on an electrophysiological phenotype. Drugs may be rapidly applied during the recording thus permitting compound screening. For toxicology, this analysis can provide a precise description of sub-lethal effects on neural function. The chamber has been modified to accommodate L2 larval stages showing applicability for small size nematodes including parasitic species which otherwise are not tractable to this experimental approach. We also combine NeuroChip with optogenetics for targeted interrogation of the function of the neural circuit. NeuroChip thus adds a new tool for exploitation of C. elegans and has applications in neurogenetics, drug discovery and neurotoxicology.

  14. Facile high-throughput forward chemical genetic screening by in situ monitoring of glucuronidase-based reporter gene expression in Arabidopsis thaliana

    Directory of Open Access Journals (Sweden)

    Vivek eHalder

    2015-01-01

    Full Text Available The use of biologically active small molecules to perturb biological functions holds enormous potential for investigating complex signaling networks. However, in contrast to animal systems, the search for and application of chemical tools for basic discovery in the plant sciences, generally referred to as ‘chemical genetics’, has only recently gained momentum. In addition to cultured cells, the well-characterized, small-sized model plant Arabidopsis thaliana is suitable for cultivation in microplates, which allows employing diverse cell- or phenotype-based chemical screens. In such screens, a chemical’s bioactivity is typically assessed either through scoring its impact on morphological traits or quantifying molecular attributes such as enzyme or reporter activities. Here, we describe a facile forward chemical screening methodology for intact Arabidopsis seedlings harboring the β-glucuronidase (GUS reporter by directly quantifying GUS activity in situ with 4-methylumbelliferyl-β-D-glucuronide (4-MUG as substrate. The quantitative nature of this screening assay has an obvious advantage over the also convenient histochemical GUS staining method, as it allows application of statistical procedures and unbiased hit selection based on threshold values as well as distinction between compounds with strong or weak bioactivity. At the same time, the in situ bioassay is very convenient requiring less effort and time for sample handling in comparison to the conventional quantitative in vitro GUS assay using 4-MUG, as validated with several Arabidopsis lines harboring different GUS reporter constructs. To demonstrate that the developed assays is particularly suitable for large-scale screening projects, we performed a pilot screen for chemical activators or inhibitors of salicylic acid-mediated defense signaling using the Arabidopsis PR1p::GUS line. Importantly, the screening methodology provided here can be adopted for any inducible GUS reporter line.

  15. Identification of three classes of heteroaromatic compounds with activity against intracellular Trypanosoma cruzi by chemical library screening.

    Directory of Open Access Journals (Sweden)

    Esther Bettiol

    Full Text Available The development of new drugs against Chagas disease is a priority since the currently available medicines have toxic effects, partial efficacy and are targeted against the acute phase of disease. At present, there is no drug to treat the chronic stage. In this study, we have optimized a whole cell-based assay for high throughput screening of compounds that inhibit infection of mammalian cells by Trypanosoma cruzi trypomastigotes. A 2000-compound chemical library was screened using a recombinant T. cruzi (Tulahuen strain expressing beta-galactosidase. Three hits were selected for their high activity against T. cruzi and low toxicity to host cells in vitro: PCH1, NT1 and CX1 (IC(50: 54, 190 and 23 nM, respectively. Each of these three compounds presents a different mechanism of action on intracellular proliferation of T. cruzi amastigotes. CX1 shows strong trypanocidal activity, an essential characteristic for the development of drugs against the chronic stage of Chagas disease where parasites are found intracellular in a quiescent stage. NT1 has a trypanostatic effect, while PCH1 affects parasite division. The three compounds also show high activity against intracellular T. cruzi from the Y strain and against the related kinetoplastid species Leishmania major and L. amazonensis. Characterization of the anti-T. cruzi activity of molecules chemically related to the three library hits allowed the selection of two compounds with IC(50 values of 2 nM (PCH6 and CX2. These values are approximately 100 times lower than those of the medicines used in patients against T. cruzi. These results provide new candidate molecules for the development of treatments against Chagas disease and leishmaniasis.

  16. A chemical screen probing the relationship between mitochondrial content and cell size.

    Directory of Open Access Journals (Sweden)

    Toshimori Kitami

    Full Text Available The cellular content of mitochondria changes dynamically during development and in response to external stimuli, but the underlying mechanisms remain obscure. To systematically identify molecular probes and pathways that control mitochondrial abundance, we developed a high-throughput imaging assay that tracks both the per cell mitochondrial content and the cell size in confluent human umbilical vein endothelial cells. We screened 28,786 small molecules and observed that hundreds of small molecules are capable of increasing or decreasing the cellular content of mitochondria in a manner proportionate to cell size, revealing stereotyped control of these parameters. However, only a handful of compounds dissociate this relationship. We focus on one such compound, BRD6897, and demonstrate through secondary assays that it increases the cellular content of mitochondria as evidenced by fluorescence microscopy, mitochondrial protein content, and respiration, even after rigorous correction for cell size, cell volume, or total protein content. BRD6897 increases uncoupled respiration 1.6-fold in two different, non-dividing cell types. Based on electron microscopy, BRD6897 does not alter the percent of cytoplasmic area occupied by mitochondria, but instead, induces a striking increase in the electron density of existing mitochondria. The mechanism is independent of known transcriptional programs and is likely to be related to a blockade in the turnover of mitochondrial proteins. At present the molecular target of BRD6897 remains to be elucidated, but if identified, could reveal an important additional mechanism that governs mitochondrial biogenesis and turnover.

  17. DART-MS as a preliminary screening method for "herbal incense": chemical analysis of synthetic cannabinoids.

    Science.gov (United States)

    Lesiak, Ashton D; Musah, Rabi A; Domin, Marek A; Shepard, Jason R E

    2014-03-01

    Direct analysis in real time mass spectrometry (DART-MS) served as a method for rapid high-throughput screening of six commercially available "Spice" products, detecting various combinations of five synthetic cannabinoids. Direct analysis in real time is an ambient ionization process that, along with high mass accuracy time-of-flight (TOF)-MS to 0.0001 Da, was employed to establish the presence of cannabinoids. Mass spectra were acquired by simply suspending a small portion of sample between the ion source and the mass spectrometer inlet. The ability to test minute amounts of sample is a major advantage when very limited amounts of evidentiary material are available. In addition, reports are widespread regarding the testing backlogs that now exist because of the large influx of designer drugs. This method circumvents time-consuming sample extraction, derivatization, chromatographic, and other sample preparative steps required for analysis by more conventional mass spectrometric methods. Accordingly, the synthetic cannabinoids AM-2201, JWH-122, JWH-203, JWH-210, and RCS-4 were identified in commercially available herbal Spice products, singly and in tandem, at concentrations within the range of 4-141 mg/g of material. Direct analysis in real time mass spectrometry decreases the time necessary to triage analytical evidence, and therefore, it has the potential to contribute to backlog reduction and more timely criminal prosecution.

  18. Screening of phyto-chemical constituents, trace metals and antimicrobial efficiency of Cissus vitiginea

    Directory of Open Access Journals (Sweden)

    V. Subramani

    2014-06-01

    Full Text Available The present study focused on the phytochemical constituents, antimicrobial activity and trace metal concentrations of the Cissus vitiginea plant leaves which were collected from the Tiruchirappalli district, southern India. Preliminary phytochemical screening of leaves extracts revealed the presence of the bioactive compounds, such as steroids, triterpenoids, glycosides, sugar, alkaloids, flavonoids, tannins, amino acid, and coumarin in the leaves. The bacterial and fungal strains were tested for antimicrobial sensitivity against C. vitiginea using the disc diffusion method. The methanol extracts of the plant leaves exhibited the higher zone of inhibition against bacterial strains than fungal strains. The trace metal concentrations were analyzed form the powered plant leaves by 797 VA Computrace voltametry, Metrohm. The average concentrations of Cd, Cr, Cu, Fe, Ni, Pb and Zn were 0.05, BDL, 018, 0.38, BDL, BDL and 0.48 mg kg-1, respectively. The bioactive compounds responsible for these antimicrobial activities could be isolated and identified to develop a new drug of pharmaceutical interest.

  19. Phytochemical screening and chemical variability in volatile oils of aerial parts of Morinda morindoides.

    Science.gov (United States)

    Kiazolu, J Boima; Intisar, Azeem; Zhang, Lingyi; Wang, Yun; Zhang, Runsheng; Wu, Zhongping; Zhang, Weibing

    2016-10-01

    Morinda morindoides is an important Liberian traditional medicine for the treatment of malaria, fever, worms etc. The plant was subjected to integrated approaches including phytochemical screening and gas chromatography mass spectrometry (GC-MS) analyses. Phytochemical investigation of the powdered plant revealed the presence of phenolics, tannins, flavonoids, saponins, terpenes, steroidal compounds and volatile oil. Steam distillation followed by GC-MS resulted in the identification of 47 volatiles in its aerial parts: 28 were in common including various bioactive volatiles. Major constituents of leaves were phytol (43.63%), palmitic acid (8.55%) and geranyl linalool (6.95%) and stem were palmitic acid (14.95%), eicosane (9.67%) and phytol (9.31%), and hence, a significant difference in the percentage composition of aerial parts was observed. To study seasonal changes, similarity analysis was carried out by calculating correlation coefficient (r) and vector angle cosine (z) that were more than 0.91 for stem-to-stem and leaf-to-leaf batches indicating considerable consistency.

  20. 均相体系中纤维素化学改性研究概述%Progress on homogeneously chemical modification of cellulose

    Institute of Scientific and Technical Information of China (English)

    周金平; 甘蔚萍; 张俐娜

    2012-01-01

    Cellulose, as an environmentally friendly renewable resource, has received more and more attention. It has been investigated extensively by both academic and industrial researchers Because of the depletion of oil resources, the increasing pollution of the environment and the urgent need for sustainable development. Based on the unique structure and reactivity of cellulose, chemical modifications play dominant roles in improving the overall utilization of this bioresource. Cellulose derivatives have been found in numerous applications in a variety of fields, including the paper and textile, food, cosmetics, chemical, and pharmaceutical industries. Moreover, homogeneous modification of cellulose has been one focus of cellulose research for a long time. In this review, research development of chemical modification of cellulose in the homogeneously systems in the recent 10 years was summarized and 155 references were cited. Esterification, etherification and graft copolymerization of cellulose in LiCl/AyV-dimethylacetamide, dimethyl sufoxide/tertrabutylammonium fluoride, ionic liquids, and NaOH/urea aqueous solutions have been described in detail.%本文概述了近十年来纤维素在均相体系中化学改性的研究成果,重点介绍了纤维素在氯化锂/N,N-二甲基乙酰胺(LiCl/DMAc)、二甲基亚砜/三水合四丁基氟化铵(DMSO/TBAF·3H2O)、离子液体、碱/尿素体系中的均相酯化、醚化以及接枝共聚合反应.同时,总结了纤维素在这些溶剂中的反应特性及其衍生化产物的结构、性质和应用.

  1. Screening of adulterants in powdered foods and ingredients using line-scan Raman chemical imaging

    Science.gov (United States)

    Qin, Jianwei; Chao, Kuanglin; Kim, Moon S.

    2015-05-01

    A newly developed line-scan Raman imaging system using a 785 nm line laser was used to authenticate powdered foods and ingredients. The system was used to collect hyperspectral Raman images in a wavenumber range of 102-2865 cm-1 from three representative food powders mixed with selected adulterants with a concentration of 0.5%, including milk and melamine, flour and benzoyl peroxide, and starch and maleic anhydride. An acoustic mixer was used to create food adulterant mixtures. All the mixed samples were placed in sample holders with a surface area of 50 mm×50 mm. Spectral and image processing algorithms were developed based on single-band images at unique Raman peaks of the individual adulterants. Chemical images were created to show identification, spatial distribution, and morphological features of the adulterant particles mixed in the food powders. The potential of estimating mass concentrations of the adulterants using the percentages of the adulterant pixels in the chemical images was also demonstrated.

  2. A post-modification approach to independent component analysis for resolution of overlapping GC/MS signals: from independent components to chemical components

    Institute of Scientific and Technical Information of China (English)

    WANG Wei; CAI WenSheng; SHAO XueGuang

    2007-01-01

    Independent component analysis (ICA) has demonstrated its power to extract mass spectra from overlapping GC/MS signal. However, there is still a problem that mass spectra with negative peaks at some m/z will be obtained in the resolved results when there are overlapping peaks in the mass spectra of a mixture. Based on a detail theoretical analysis of the preconditions for ICA and the non-negative property of GC/MS signals, a post-modification based on chemical knowledge (PMBK) strategy is proposed to solve this problem. By both simulated and experimental GC/MS signals, it was proved that the PMBK strategy can improve the resolution effectively.

  3. An inducible krasV12 transgenic zebrafish model for liver tumorigenesis and chemical drug screening

    Directory of Open Access Journals (Sweden)

    Anh Tuan Nguyen

    2012-01-01

    Because Ras signaling is frequently activated by major hepatocellular carcinoma etiological factors, a transgenic zebrafish constitutively expressing the krasV12 oncogene in the liver was previously generated by our laboratory. Although this model depicted and uncovered the conservation between zebrafish and human liver tumorigenesis, the low tumor incidence and early mortality limit its use for further studies of tumor progression and inhibition. Here, we employed a mifepristone-inducible transgenic system to achieve inducible krasV12 expression in the liver. The system consisted of two transgenic lines: the liver-driver line had a liver-specific fabp10 promoter to produce the LexPR chimeric transactivator, and the Ras-effector line contained a LexA-binding site to control EGFP-krasV12 expression. In double-transgenic zebrafish (driver-effector embryos and adults, we demonstrated mifepristone-inducible EGFP-krasV12 expression in the liver. Robust and homogeneous liver tumors developed in 100% of double-transgenic fish after 1 month of induction and the tumors progressed from hyperplasia by 1 week post-treatment (wpt to carcinoma by 4 wpt. Strikingly, liver tumorigenesis was found to be ‘addicted’ to Ras signaling for tumor maintenance, because mifepristone withdrawal led to tumor regression via cell death in transgenic fish. We further demonstrated the potential use of the transparent EGFP-krasV12 larvae in inhibitor treatments to suppress Ras-driven liver tumorigenesis by targeting its downstream effectors, including the Raf-MEK-ERK and PI3K-AKT-mTOR pathways. Collectively, this mifepristone-inducible and reversible krasV12 transgenic system offers a novel model for understanding hepatocarcinogenesis and a high-throughput screening platform for anti-cancer drugs.

  4. Possibilities of chemical weed control in Lupinus albus and Lupinus luteus-screening of herbicides.

    Science.gov (United States)

    Dewitte, K; Latré, J; Haesaert, G

    2006-01-01

    Weed control in sweet lupins is still a problem. Especially the phytotoxicity of herbicides in sweet lupins is not enough studied. Therefore a screening with 16 selected herbicides and 4 lupin varieties has been set up. During the growing season 2005, 10 of the tested herbicides were applied in pre-emergence, 6 in post-emergence. Pre-emergence: Most of the active matters tested in pre-emergence were not phytotoxic for lupins. Pendimethalin (1000 g/ha), linuron (500 g/ha), chlorotoluron (1500 g/ha), prosulfocarb (2400 g/ha), clomazone (72 g/ha), isoxaben (100 g/ha), metamitron (1050 g/ha) and dimethenamid-P (720 g/ha) were applied without causing any significant phytotoxic symptoms. Only the lupins treated with aclonifen (1200 g/ha) showed a significant growth inhibition, 3 weeks after treatment. Significantly more chlorosis was noticed when the lupins were treated with aclonifen or with diflufenican, in preemergence. Post-emergence: In post-emergence, diflufenican (50 g/ha) did not cause any crop damage. Florasulam (5 g/ha) caused almost 100% necrosis in L. albus as well as in L. luteus. Bentazon (652 g/ha), thifensulfuron-methyl (15 g/ha) and metribuzin (175 g/ha) caused obvious necrosis and growth inhibition of the crop. The growth inhibition was significantly more severe for lupins treated with bentazon than if they were treated with thifensulfuron-methyl or metribuzin. Three weeks after treatment, clomazone (90 g/ha) and diflufenican (50 g/ha), did not cause any crop injury at all. The results indicated an interesting range of active matters which can be applied in pre-emergence, but weed control in post-emergence stays difficult.

  5. Wet Chemical Synthesis and Screening of Thick Porous Oxide Films for Resistive Gas Sensing Applications

    Directory of Open Access Journals (Sweden)

    Wilhelm F. Maier

    2006-11-01

    Full Text Available A method of wet chemical synthesis suitable for high throughput and combinatorial applications has been developed for the synthesis of porous resistive thick-film gas sensors. This method is based on the robot-controlled application of unstable metal oxide suspensions on an array of 64 inter-digital electrodes positioned on an Al2O3 substrate. SnO2, WO3, ZrO2, TiO2, CeO2, In2O3 and Bi2O3 were chosen as base oxides, and were optimised by doping or mixed oxide formation. The parallel synthesis of mixed oxide sensors is illustrated by representative examples. The electrical characteristics and the sensor performance of the films were measured by high-throughput impedance spectroscopy while supplying various test gases (H2, CO, NO, NO2, propene. Data collection, data mining techniques applied and the best potential sensor materials discovered are presented.

  6. Preliminary Phytochemical Screening and Physico-Chemical Parameters of Artemisia absinthium and Artemisia annua.

    Directory of Open Access Journals (Sweden)

    Praveen Kumar Ashok

    2013-03-01

    Full Text Available The family Asteraceae or compositae known as the ester, daisy or sunflower family is the largest family of flowering plants. Artemisia is a large diverse genus of plants with between 100 to 150 species belonging to the family asteraceae (compositae. It comprises hardy herbs and shrubs known for their volatile oils. They grow in temperate climate of the northern hemisphere and southern hemisphere usually in dry or, semidry habitats. The collected herbs were authenticated, dried and extracted to calculate the percentage of yield. Phytochemical studies of the Hexane and alcoholic extracts showed the presence of various phytoconstituents i.e. carbohydrate, saponins, phytosterol, proteins and amino acid, tannin, phenolic compounds and flavonoids. It was observed that all the extracts show more important chemical constituents for various pharmacological activities. The determination of these characters will aid future investigators in their Pharmacological analysis of this species.

  7. Potential of gas chromatography-atmospheric pressure chemical ionization-tandem mass spectrometry for screening and quantification of hexabromocyclododecane.

    Science.gov (United States)

    Sales, Carlos; Portolés, Tania; Sancho, Juan Vicente; Abad, Esteban; Ábalos, Manuela; Sauló, Jordi; Fiedler, Heidelore; Gómara, Belén; Beltrán, Joaquim

    2016-01-01

    A fast method for the screening and quantification of hexabromocyclododecane (sum of all isomers) by gas chromatography using a triple quadrupole mass spectrometer with atmospheric pressure chemical ionization (GC-APCI-QqQ) is proposed. This novel procedure makes use of the soft atmospheric pressure chemical ionization source, which results in less fragmentation of the analyte than by conventional electron impact (EI) and chemical ionization (CI) sources, favoring the formation of the [M - Br](+) ion and, thus, enhancing sensitivity and selectivity. Detection was based on the consecutive loses of HBr from the [M - Br](+) ion to form the specific [M - H5Br6](+) and [M - H4Br5](+) ions, which were selected as quantitation (Q) and qualification (q) transitions, respectively. Parameters affecting ionization and MS/MS detection were studied. Method performance was also evaluated; calibration curves were found linear from 1 pg/μL to 100 pg/μL for the total HBCD concentration; instrumental detection limit was estimated to be 0.10 pg/μL; repeatability and reproducibility, expressed as relative standard deviation, were better than 7% in both cases. The application to different real samples [polyurethane foam disks (PUFs), food, and marine samples] pointed out a rapid way to identify and allow quantification of this compound together with a number of polybrominated diphenyl ethers (BDE congeners 28, 47, 66, 85, 99, 100, 153, 154, 183, 184, 191, 196, 197, and 209) and two other novel brominated flame retardants [i.e., decabromodiphenyl ethane (DBDPE) and 1,2-bis(2,4,6-tribromophenoxy)ethane (BTBPE)] because of their presence in the same fraction when performing the usual sample treatment.

  8. Research Progress in Chemical Modification Methods of Polysaccharide%多糖化学修饰方法的研究进展

    Institute of Scientific and Technical Information of China (English)

    方金红

    2014-01-01

    多糖是一类重要的生物大分子物质,具有抗肿瘤、抗病毒、抗氧化、免疫活性调节等生物活性。多糖的生物活性与其结构有直接关系,对多糖结构通过适当的方法进行修饰能提高或赋予多糖活性、降低某些多糖的毒副作用,修饰的方法包括化学法、物理法和生物法。该文综述了多糖化学修饰的方法、结构分析与鉴定技术及其研究进展,以期为多糖类药物的进一步研究提供依据。%Polysaccharide is an important class of biological macromolecules. It has a variety of biological activity, such as antitumor, an-tivirus, anti-oxidation, immune activity regulation. The biological activity of polysaccharide has a direct relationship with its struc-ture. Thus the structural modification of polysaccharide by an appropriate method can increase its biological activity and decrease some side effects, which including the chemical, physical and biological methods. The chemical modification method, structural analysis, identifi-cation technique and their research progress of polysaccharide modification are outlined so as to provide the basis for the further study on the polysaccharide drugs.

  9. Estudo da modificação química de polidienos do tipo SBR e BR Study of chemical modification of SBR and BR polydiene

    Directory of Open Access Journals (Sweden)

    Tatiana L. A. C. Rocha

    2004-12-01

    Full Text Available A utilização de modificações químicas de polidienos comerciais tem sido estudada como um meio alternativo à síntese de novos polímeros, para otimização das propriedades finais destes materiais através da introdução de diferentes grupamentos reativos na cadeia polimérica. A modificação química pode ser feita através de diferentes métodos, os quais podem ser realizados tanto em solução como em massa, onde podem ser destacadas as reações de epoxidação, sulfonação, maleinização, carboxilação, etc. Neste trabalho foi estudado o método de epoxidação de borrachas do tipo SBR e BR. Foi possível observar que mesmo pequenos graus de modificação química causam mudanças marcantes nas propriedades finais dos polímeros, como determinado para a temperatura de transição vítrea.Chemical modification of polydiene has been studied as an alternative route to obtain modified polymers with improved final properties. This improvement is due to the introduction of different kinds of reactive groups into a polymer chain, and it can be done in solution as well as in bulk. The chemical modification can be carried out by different methods such as epoxidation, maleination, carboxylation, sulfonation etc. In this work we show that in the epoxidation of SBR and BR even a small degree of modification can change the final properties of the polymer, as it occurred for the glass transition temperature.

  10. On-line derivatization gas chromatography with furan chemical ionization tandem mass spectrometry for screening of amphetamines in urine.

    Science.gov (United States)

    Tzing, Shin-Hwa; Ghule, Anil; Liu, Jen-Yu; Ling, Yong-Chien

    2006-12-22

    A simple alternative method with minimal sample pretreatment is investigated for screening of amphetamines in small volume (using only 20 microL) of urine sample. The method is sensitive and selective. The method uses gas chromatography (GC) direct sample introduction (DSI) for on-line derivatization (acylation) of amphetamines to improve sensitivity. Furan as chemical ionization (CI) reagent in conjunction with tandem mass spectrometry (MS/MS) is used to improve selectivity. Low background with sharp protonated molecular ion peaks of analytes is the evidence of improvement in sensitivity and selectivity. Blank urine samples spiked with known amounts of amphetamine, methamphetamine, 3,4-methylenedioxyamphetamine, 3,4-methylenedioxymethamphetamine and 3,4-methylenedioxyethylamphetamine is analyzed. Selected ion monitoring of the characteristic product ions (m/z 119+136+150+163) using furan CI-MS/MS in positive ion mode is used for quantification. Limits of detection (LOD) between 0.4 and 1.0 ng mL(-1) and limits of quantitation (LOQ) between 1.0 and 2.0 ng mL(-1) are established. Linear response over the range of 1-1000 ng mL(-1) (r(2)>0.997) is observed for all analytes, except for methamphetamine (2.0-1000 ng mL(-1)). Good accuracy between 86 and 113% and precision ranging from 4 to 18% is obtained. The method is also tested on real samples of urine from suspected drug abusers. This method could be used for screening and determination of amphetamines in urine samples, however needs additional work for full validation.

  11. Validation of a qualitative screening method for pesticides in fruits and vegetables by gas chromatography quadrupole-time of flight mass spectrometry with atmospheric pressure chemical ionization

    NARCIS (Netherlands)

    Portoles, T.; Mol, J.G.J.; Sancho, J.V.; Lopez, F.J.; Hernandez, F.

    2014-01-01

    A wide-scope screening method was developed for the detection of pesticides in fruit and vegetables. The method was based on gas chromatography coupled to a hybrid quadrupole time-of-flight mass spectrometer with an atmospheric pressure chemical ionization source (GC-(APCI)QTOF MS). A non-target acq

  12. Development of a bioassay to screen for chemicals mimicking the anti-aging effects of calorie restriction

    Energy Technology Data Exchange (ETDEWEB)

    Chiba, Takuya, E-mail: takuya@nagasaki-u.ac.jp [Department of Investigative Pathology, Graduate School of Biomedical Sciences, Nagasaki University, 1-12-4 Sakamoto, Nagasaki 852-8523 (Japan); Tsuchiya, Tomoshi [Division of Surgical Oncology, Graduate School of Biomedical Sciences, Nagasaki University, 1-7-1 Sakamoto, Nagasaki 852-8501 (Japan); Komatsu, Toshimitsu; Mori, Ryoichi; Hayashi, Hiroko [Department of Investigative Pathology, Graduate School of Biomedical Sciences, Nagasaki University, 1-12-4 Sakamoto, Nagasaki 852-8523 (Japan); Shimano, Hitoshi [Department of Internal Medicine (Endocrinology and Metabolism), Graduate School of Comprehensive Human Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba Ibaraki 305-8575 (Japan); Spindler, Stephen R. [Department of Biochemistry, Room 5478, Boyce Hall, University of California - Riverside, Riverside, CA 92521 (United States); Shimokawa, Isao [Department of Investigative Pathology, Graduate School of Biomedical Sciences, Nagasaki University, 1-12-4 Sakamoto, Nagasaki 852-8523 (Japan)

    2010-10-15

    Research highlights: {yields} We identified four sequence motifs lying upstream of putative pro-longevity genes. {yields} One of these motifs binds to HNF-4{alpha}. {yields} HNF-4{alpha}/PGC-1{alpha} could up-regulate the transcription of a reporter gene linked to this motif. {yields} The reporter system described here could be used to screen candidate anti-aging molecules. -- Abstract: Suppression of the growth hormone/insulin-like growth factor-I pathway in Ames dwarf (DF) mice, and caloric restriction (CR) in normal mice extends lifespan and delays the onset of age-related disorders. In combination, these interventions have an additive effect on lifespan in Ames DF mice. Therefore, common signaling pathways regulated by DF and CR could have additive effects on longevity. In this study, we tried to identity the signaling mechanism and develop a system to assess pro-longevity status in cells and mice. We previously identified genes up-regulated in the liver of DF and CR mice by DNA microarray analysis. Motif analysis of the upstream sequences of those genes revealed four major consensus sequence motifs, which have been named dwarfism and calorie restriction-responsive elements (DFCR-REs). One of the synthesized sequences bound to hepatocyte nuclear factor-4{alpha} (HNF-4{alpha}), an important transcription factor involved in liver metabolism. Furthermore, using this sequence information, we developed a highly sensitive bioassay to identify chemicals mimicking the anti-aging effects of CR. When the reporter construct, containing an element upstream of a secreted alkaline phosphatase (SEAP) gene, was co-transfected with HNF-4{alpha} and its regulator peroxisome proliferator-activated receptor (PPAR) {gamma} coactivator-1{alpha} (PGC-1{alpha}), SEAP activity was increased compared with untransfected controls. Moreover, transient transgenic mice established using this construct showed increased SEAP activity in CR mice compared with ad libitum-fed mice. These data

  13. Chemical modification of a plant origin biomass using cationic surfactant ABDAC and the biosorptive decolorization of RR45 containing solutions.

    Science.gov (United States)

    Akar, Tamer; Ozkara, Esra; Celik, Sema; Turkyilmaz, Serpil; Akar, Sibel Tunali

    2013-01-01

    This study focused on the improvement of the decolorization potential of biomass derived from Pyracantha coccinea. Alkyl benyzldimethyl ammonium chloride (ABDAC) was used as modification agent. Batch mode decolorization potential of modified biosorbent was explored at different operating conditions. ABDAC modification significantly increased the biosorption yield to 97.27%, which was 3.88 times higher than that of natural biomass. The prepared biosorbent was effectively used for the decolorization of Reactive Red 45 contaminated solutions after the optimization of biosorption conditions. The non-linear regression analysis was used to evaluate the isotherm and kinetic model parameters. Process followed the Langmuir isotherm model and the highest monolayer capacity of 152.49 mg g(-1) was obtained with a small amount of modified biosorbent. Kinetic studies indicated fast decolorization rate of the process following the pseudo-first-order model. Biosorption performance of the prepared biosorbent was tested in RR45 containing real wastewater sample. The possible dye biosorbent interactions in the biosorption process were explored by zeta potential, scanning electron microscobe and FTIR analysis.

  14. Chemical modification of RNA-based medicine can be used to reduce its induction of the innate immune response

    DEFF Research Database (Denmark)

    Schyth, Brian Dall; Bramsen, Jesper Bertram; Kjems, Jørgen;

    2012-01-01

    Small interfering RNAs (siRNAs) are regarded as promising new active compounds in gene medicine. They are small 21-22bp long double stranded RNAs which act by targeting and inhibiting expression of specific mRNAs through base complementarity to one of their strands. But one serious problem with si...... to avoid nonspecific antiviral responses of RNA-based gene medicine, but the knowledge gained also has a potential for use in the design of adjuvants (although adjuvance effect has not been tested for any of our siRNAs yet). The model can also be used for screening various commercial and noncommercial...

  15. Effects of genetic mutations and chemical exposures on Caenorhabditis elegans feeding: evaluation of a novel, high-throughput screening assay.

    Directory of Open Access Journals (Sweden)

    Windy A Boyd

    Full Text Available BACKGROUND: Government agencies have defined a need to reduce, refine or replace current mammalian-based bioassays with testing methods that use alternative species. Invertebrate species, such as Caenorhabditis elegans, provide an attractive option because of their short life cycles, inexpensive maintenance, and high degree of evolutionary conservation with higher eukaryotes. The C. elegans pharynx is a favorable model for studying neuromuscular function, and the effects of chemicals on neuromuscular activity, i.e., feeding. Current feeding methodologies, however, are labor intensive and only semi-quantitative. METHODOLOGY/PRINCIPAL FINDINGS: Here a high-throughput assay is described that uses flow cytometry to measure C. elegans feeding by determining the size and intestinal fluorescence of hundreds of nematodes after exposure to fluorescent-labeled microspheres. This assay was validated by quantifying fluorescence in feeding-defective C. elegans (eat mutants, and by exposing wild-type nematodes to the neuroactive compounds, serotonin and arecoline. The eat mutations previously determined to cause slow pumping rates exhibited the lowest feeding levels with our assay. Concentration-dependent increases in feeding levels after serotonin exposures were dependent on food availability, while feeding levels decreased in arecoline-exposed nematodes regardless of the presence of food. The effects of the environmental contaminants, cadmium chloride and chlorpyrifos, on wild-type C. elegans feeding were then used to demonstrate an application of the feeding assay. Cadmium exposures above 200 microM led to a sharp drop in feeding levels. Feeding of chlorpyrifos-exposed nematodes decreased in a concentration-dependent fashion with an EC(50 of 2 microM. CONCLUSIONS/SIGNIFICANCE: The C. elegans fluorescence microsphere feeding assay is a rapid, reliable method for the assessment of neurotoxic effects of pharmaceutical drugs, industrial chemicals or

  16. Role of strain and ligand effects in the modification of the electronic and chemical properties of bimetallic surfaces

    DEFF Research Database (Denmark)

    Kitchin, J.R.; Nørskov, Jens Kehlet; Barteau, M.A.;

    2004-01-01

    Periodic density functional calculations are used to illustrate how the combination of strain and ligand effects modify the electronic and surface chemical properties of Ni, Pd, and Pt monolayers supported on other transition metals. Strain and the ligand effects are shown to change the width...

  17. Chemical modification of silica gel with synthesized new Schiff base derivatives and sorption studies of cobalt (II) and nickel (II)

    Energy Technology Data Exchange (ETDEWEB)

    Kursunlu, Ahmed Nuri, E-mail: ankursunlu@gmail.com [Department of Chemistry, Selcuk University, Campus, 42075, Konya (Turkey); Guler, Ersin; Dumrul, Hakan; Kocyigit, Ozcan; Gubbuk, Ilkay Hilal [Department of Chemistry, Selcuk University, Campus, 42075, Konya (Turkey)

    2009-08-15

    In this study, three Schiff base ligands and their complexes were synthesized and characterized by infrared spectroscopy (IR), thermogravimetric analyses (TGA), nuclear magnetic resonance (NMR), elemental analysis and magnetic susceptibility apparatuses. Silica gel was respectively modified with Schiff base derivatives, (E)-2-[(2-chloroethylimino)methyl]phenol, (E)-4-[(2-chloroethylimino)methyl]phenol and N,N'-[1,4-phenilendi(E)methylidene]bis(2-chloroethanamine), after silanization of silica gel by (3-aminopropyl)trimethoxysilane (APTS) by using a suitable method. Characterization of the surface modification was also performed with IR, TGA and elemental analysis. The immobilized surfaces were used for Co(II) and Ni(II) sorption from aqueous solutions and values of sorption were detected by atomic absorption spectrometer (AAS).

  18. Phenotypic chemical screening using a zebrafish neural crest EMT reporter identifies retinoic acid as an inhibitor of epithelial morphogenesis.

    Science.gov (United States)

    Jimenez, Laura; Wang, Jindong; Morrison, Monique A; Whatcott, Clifford; Soh, Katherine K; Warner, Steven; Bearss, David; Jette, Cicely A; Stewart, Rodney A

    2016-04-01

    The epithelial-to-mesenchymal transition (EMT) is a highly conserved morphogenetic program essential for embryogenesis, regeneration and cancer metastasis. In cancer cells, EMT also triggers cellular reprogramming and chemoresistance, which underlie disease relapse and decreased survival. Hence, identifying compounds that block EMT is essential to prevent or eradicate disseminated tumor cells. Here, we establish a whole-animal-based EMT reporter in zebrafish for rapid drug screening, calledTg(snai1b:GFP), which labels epithelial cells undergoing EMT to producesox10-positive neural crest (NC) cells. Time-lapse and lineage analysis ofTg(snai1b:GFP)embryos reveal that cranial NC cells delaminate from two regions: an early population delaminates adjacent to the neural plate, whereas a later population delaminates from within the dorsal neural tube. TreatingTg(snai1b:GFP)embryos with candidate small-molecule EMT-inhibiting compounds identified TP-0903, a multi-kinase inhibitor that blocked cranial NC cell delamination in both the lateral and medial populations. RNA sequencing (RNA-Seq) analysis and chemical rescue experiments show that TP-0903 acts through stimulating retinoic acid (RA) biosynthesis and RA-dependent transcription. These studies identify TP-0903 as a new therapeutic for activating RAin vivoand raise the possibility that RA-dependent inhibition of EMT contributes to its prior success in eliminating disseminated cancer cells.

  19. Phenotypic chemical screening using a zebrafish neural crest EMT reporter identifies retinoic acid as an inhibitor of epithelial morphogenesis

    Directory of Open Access Journals (Sweden)

    Laura Jimenez

    2016-04-01

    Full Text Available The epithelial-to-mesenchymal transition (EMT is a highly conserved morphogenetic program essential for embryogenesis, regeneration and cancer metastasis. In cancer cells, EMT also triggers cellular reprogramming and chemoresistance, which underlie disease relapse and decreased survival. Hence, identifying compounds that block EMT is essential to prevent or eradicate disseminated tumor cells. Here, we establish a whole-animal-based EMT reporter in zebrafish for rapid drug screening, called Tg(snai1b:GFP, which labels epithelial cells undergoing EMT to produce sox10-positive neural crest (NC cells. Time-lapse and lineage analysis of Tg(snai1b:GFP embryos reveal that cranial NC cells delaminate from two regions: an early population delaminates adjacent to the neural plate, whereas a later population delaminates from within the dorsal neural tube. Treating Tg(snai1b:GFP embryos with candidate small-molecule EMT-inhibiting compounds identified TP-0903, a multi-kinase inhibitor that blocked cranial NC cell delamination in both the lateral and medial populations. RNA sequencing (RNA-Seq analysis and chemical rescue experiments show that TP-0903 acts through stimulating retinoic acid (RA biosynthesis and RA-dependent transcription. These studies identify TP-0903 as a new therapeutic for activating RA in vivo and raise the possibility that RA-dependent inhibition of EMT contributes to its prior success in eliminating disseminated cancer cells.

  20. Screening estrogenic activities of chemicals or mixtures in vivo using transgenic (cyp19a1b-GFP zebrafish embryos.

    Directory of Open Access Journals (Sweden)

    François Brion

    Full Text Available The tg(cyp19a1b-GFP transgenic zebrafish expresses GFP (green fluorescent protein under the control of the cyp19a1b gene, encoding brain aromatase. This gene has two major characteristics: (i it is only expressed in radial glial progenitors in the brain of fish and (ii it is exquisitely sensitive to estrogens. Based on these properties, we demonstrate that natural or synthetic hormones (alone or in binary mixture, including androgens or progestagens, and industrial chemicals induce a concentration-dependent GFP expression in radial glial progenitors. As GFP expression can be quantified by in vivo imaging, this model presents a very powerful tool to screen and characterize compounds potentially acting as estrogen mimics either directly or after metabolization by the zebrafish embryo. This study also shows that radial glial cells that act as stem cells are direct targets for a large panel of endocrine disruptors, calling for more attention regarding the impact of environmental estrogens and/or certain pharmaceuticals on brain development. Altogether these data identify this in vivo bioassay as an interesting alternative to detect estrogen mimics in hazard and risk assessment perspective.

  1. Screening estrogenic activities of chemicals or mixtures in vivo using transgenic (cyp19a1b-GFP) zebrafish embryos.

    Science.gov (United States)

    Brion, François; Le Page, Yann; Piccini, Benjamin; Cardoso, Olivier; Tong, Sok-Keng; Chung, Bon-chu; Kah, Olivier

    2012-01-01

    The tg(cyp19a1b-GFP) transgenic zebrafish expresses GFP (green fluorescent protein) under the control of the cyp19a1b gene, encoding brain aromatase. This gene has two major characteristics: (i) it is only expressed in radial glial progenitors in the brain of fish and (ii) it is exquisitely sensitive to estrogens. Based on these properties, we demonstrate that natural or synthetic hormones (alone or in binary mixture), including androgens or progestagens, and industrial chemicals induce a concentration-dependent GFP expression in radial glial progenitors. As GFP expression can be quantified by in vivo imaging, this model presents a very powerful tool to screen and characterize compounds potentially acting as estrogen mimics either directly or after metabolization by the zebrafish embryo. This study also shows that radial glial cells that act as stem cells are direct targets for a large panel of endocrine disruptors, calling for more attention regarding the impact of environmental estrogens and/or certain pharmaceuticals on brain development. Altogether these data identify this in vivo bioassay as an interesting alternative to detect estrogen mimics in hazard and risk assessment perspective.

  2. Editor's Highlight: Screening ToxCast Prioritized Chemicals for PPARG Function in a Human Adipose-Derived Stem Cell Model of Adipogenesis.

    Science.gov (United States)

    Foley, Briana; Doheny, Daniel L; Black, Michael B; Pendse, Salil N; Wetmore, Barbara A; Clewell, Rebecca A; Andersen, Melvin E; Deisenroth, Chad

    2017-01-01

    The developmental origins of obesity hypothesis posits a multifaceted contribution of factors to the fetal origins of obesity and metabolic disease. Adipocyte hyperplasia in gestation and early childhood may result in predisposition for obesity later in life. Rodent in vitro and in vivo studies indicate that some chemicals may directly affect adipose progenitor cell differentiation, but the human relevance of these findings is unclear. The nuclear receptor peroxisome proliferator-activated receptor gamma (PPARG) is the master regulator of adipogenesis. Human adipose-derived stem cells (hASC) isolated from adipose tissue express endogenous isoforms of PPARG and represent a biologically relevant cell-type for evaluating activity of PPARG ligands. Here, a multi-endpoint approach based on a phenotypic adipogenesis assay was applied to screen a set of 60 chemical compounds identified in ToxCast Phase I as PPARG active (49) or inactive (11). Chemicals showing activity in the adipogenesis screen were further evaluated in a series of 4 orthogonal assays representing 7 different key events in PPARG-dependent adipogenesis, including gene transcription, protein expression, and adipokine secretion. An siRNA screen was also used to evaluate PPARG-dependence of the adipogenesis phenotype. A universal concentration-response design enabled inter-assay comparability and implementation of a weight-of-evidence approach for bioactivity classification. Collectively, a total of 14/49 (29%) prioritized chemicals were identified with moderate-to-strong activity for human adipogenesis. These results provide the first integrated screening approach of prioritized ToxCast chemicals in a human stem cell model of adipogenesis and provide insight into the capacity of PPARG-activating chemicals to modulate early life programming of adipose tissue.

  3. Editor’s Highlight: Screening ToxCast Prioritized Chemicals for PPARG Function in a Human Adipose-Derived Stem Cell Model of Adipogenesis

    Science.gov (United States)

    Foley, Briana; Doheny, Daniel L.; Black, Michael B.; Pendse, Salil N.; Wetmore, Barbara A.; Clewell, Rebecca A.; Andersen, Melvin E.; Deisenroth, Chad

    2017-01-01

    The developmental origins of obesity hypothesis posits a multifaceted contribution of factors to the fetal origins of obesity and metabolic disease. Adipocyte hyperplasia in gestation and early childhood may result in predisposition for obesity later in life. Rodent in vitro and in vivo studies indicate that some chemicals may directly affect adipose progenitor cell differentiation, but the human relevance of these findings is unclear. The nuclear receptor peroxisome proliferator-activated receptor gamma (PPARG) is the master regulator of adipogenesis. Human adipose-derived stem cells (hASC) isolated from adipose tissue express endogenous isoforms of PPARG and represent a biologically relevant cell-type for evaluating activity of PPARG ligands. Here, a multi-endpoint approach based on a phenotypic adipogenesis assay was applied to screen a set of 60 chemical compounds identified in ToxCast Phase I as PPARG active (49) or inactive (11). Chemicals showing activity in the adipogenesis screen were further evaluated in a series of 4 orthogonal assays representing 7 different key events in PPARG-dependent adipogenesis, including gene transcription, protein expression, and adipokine secretion. An siRNA screen was also used to evaluate PPARG-dependence of the adipogenesis phenotype. A universal concentration-response design enabled inter-assay comparability and implementation of a weight-of-evidence approach for bioactivity classification. Collectively, a total of 14/49 (29%) prioritized chemicals were identified with moderate-to-strong activity for human adipogenesis. These results provide the first integrated screening approach of prioritized ToxCast chemicals in a human stem cell model of adipogenesis and provide insight into the capacity of PPARG-activating chemicals to modulate early life programming of adipose tissue. PMID:27664422

  4. Chemical modification of hygroscopic magnesium carbonate into superhydrophobic and oleophilic sorbent suitable for removal of oil spill in water

    Science.gov (United States)

    Patowary, Manoj; Ananthakrishnan, Rajakumar; Pathak, Khanindra

    2014-11-01

    The wettability of hygroscopic magnesium carbonate has been modified to develop a superhydrophobic and oleophilic sorbent for oil spill clean-ups via a simple chemical process using palmitic acid. The prepared material was characterized using X-ray diffraction, Fourier transform infra-red spectroscopy, and scanning electron microscopy. Wettability test infers that the sorbent has a static water contact angle of 154 ± 1°, thereby indicating its superhydrophobic character. The sorbent was capable of scavenging oil for about three times its weight, as determined from oil sorption studies, carried out using the sorbent on model oil-water mixture. Interestingly, the chemically modified sorbent has high selectivity, buoyancy, and rate of uptake of oil. Further, the reusability studies confirm the repeatable usage of the sorbent and its efficacy in oil spill remediation.

  5. Fracture Toughness, Mechanical Property, And Chemical Characterization Of A Critical Modification To The NASA SLS Solid Booster Internal Material System

    Science.gov (United States)

    Pancoast, Justin; Garrett, William; Moe, Gulia

    2015-01-01

    A modified propellant-liner-insulation (PLI) bondline in the Space Launch System (SLS) solid rocket booster required characterization for flight certification. The chemical changes to the PLI bondline and the required additional processing have been correlated to mechanical responses of the materials across the bondline. Mechanical properties testing and analyses included fracture toughness, tensile, and shear tests. Chemical properties testing and analyses included Fourier transform infrared (FTIR) spectroscopy, cross-link density, high-performance liquid chromatography (HPLC), gas chromatography (GC), gel permeation chromatography (GPC), and wave dispersion X-ray fluorescence (WDXRF). The testing identified the presence of the expected new materials and found the functional bondline performance of the new PLI system was not significantly changed from the old system.

  6. Evaluation of the chemical modifications in petroleum asphalt cement with the addition of polypropylene; Avaliacao das modificacoes quimicas no cimento asfaltico de petroleo com a adicao de polipropileno

    Energy Technology Data Exchange (ETDEWEB)

    Marcondes, C.P.; Sales, M.J.A.; Resck, I.S., E-mail: mjsales@unb.b [Universidade de Brasilia (LabPol/UnB), DF (Brazil). Inst. de Quimica. Lab. de Pesquisa em Polimeros; Farias, M.M.; Souza, M.V.R. [Universidade de Brasilia (UnB), DF (Brazil). Dept. de Engenharia Civil e Ambiental

    2010-07-01

    Studies show that the common distress mode in the Brazilian highway network are fatigue cracks and plastic deformation, which are associated with the type of material used in the pavement layers, structural project, excessive traffic load and weathering. To minimize these defects, research on modifiers such as polymers, added to asphalt binders have been developed to provide physical, chemical and rheological improvement. This paper investigates chemical modifications of the binders with the addition of PP by FTIR, NMR and DSC. FTIR spectra of pure and modified binder showed no differences in absorption. NMR analysis showed no strong chemical bonds between the binder and PP. DSC curve of PP showed a melting temperature of 160 deg C ({Delta}H = 94J/g) and the pure binder presented an endothermic transition between 20 and 40 deg C ({Delta}H = 2J/g). In the DSC curves of mixtures, these transitions are not significant, indicating possible interactions between asphalt binder and PP. (author)

  7. Chemical display of pyrimidine bases flipped out by modification-dependent restriction endonucleases of MspJI and PvuRts1I families.

    Directory of Open Access Journals (Sweden)

    Evelina Zagorskaitė

    Full Text Available The epigenetic DNA modifications 5-methylcytosine (5mC and 5-hydroxymethylcytosine (5hmC in eukaryotes are recognized either in the context of double-stranded DNA (e.g., by the methyl-CpG binding domain of MeCP2, or in the flipped-out state (e.g., by the SRA domain of UHRF1. The SRA-like domains and the base-flipping mechanism for 5(hmC recognition are also shared by the recently discovered prokaryotic modification-dependent endonucleases of the MspJI and PvuRts1I families. Since the mechanism of modified cytosine recognition by many potential eukaryotic and prokaryotic 5(hmC "readers" is still unknown, a fast solution based method for the detection of extrahelical 5(hmC would be very useful. In the present study we tested base-flipping by MspJI- and PvuRts1I-like restriction enzymes using several solution-based methods, including fluorescence measurements of the cytosine analog pyrrolocytosine and chemical modification of extrahelical pyrimidines with chloroacetaldehyde and KMnO4. We find that only KMnO4 proved an efficient probe for the positive display of flipped out pyrimidines, albeit the method required either non-physiological pH (4.3 or a substitution of the target cytosine with thymine. Our results imply that DNA recognition mechanism of 5(hmC binding proteins should be tested using a combination of all available methods, as the lack of a positive signal in some assays does not exclude the base flipping mechanism.

  8. Novel biosorbent with high adsorption capacity prepared by chemical modification of white pine (Pinus durangensis) sawdust. Adsorption of Pb(II) from aqueous solutions.

    Science.gov (United States)

    Salazar-Rabago, J J; Leyva-Ramos, R

    2016-03-15

    The natural sawdust (NS) from white pine (Pinus durangensis) was chemically modified by a hydrothermal procedure using citric, malonic and tartaric acids. The adsorption capacity of modified sawdust (MS) towards Pb(II) was considerably enhanced due to the introduction of carboxylic groups on the surface of MS during the modification, and the adsorption capacity was almost linearly dependent on the concentration of carboxylic sites. The NS surface was acidic, and the MS surface became more acidic after the modification. At T = 25 °C and pH = 5, the maximum adsorption capacity of the optimal MS towards Pb(II) was 304 mg/g, which is exceptionally high compared to NS and other MS reported previously. The adsorption capacity of MS was considerably reduced from 304 to 154 mg/g by decreasing the solution pH from 5 to 3 due to electrostatic interactions. The adsorption of Pb(II) on MS was reversible at pH = 2, but not at pH = 5. The contribution percentage of ion exchange to the overall adsorption capacity ranged from 70 to 99% and 10-66% at the initial pH of 3 and 5, respectively. Hence, the adsorption of Pb(II) on MS was mainly due to ion exchange at pH = 3 and to both ion exchange and electrostatic attraction at pH = 5.

  9. Studies on chemical modification and biology of a natural product, gambogic acid (II): Synthesis and bioevaluation of gambogellic acid and its derivatives from gambogic acid as antitumor agents.

    Science.gov (United States)

    Wang, Jinxin; Ma, Junhai; You, Qidong; Zhao, Li; Wang, Fan; Li, Chong; Guo, Qinglong

    2010-09-01

    Gambogic acid (GA) has been reported to be a potent apoptosis inducer. The fact that it is amenable to chemical modification makes GA an attractive molecule for the development of anticancer agents. We firstly reported the synthesis of gambogellic acid, which was generated under acid catalysis from readily available GA by a base-catalyzed diene intramolecular annelation. Sequentially, thirteen new compounds were synthesized and their inhibitory activity on HT-29, Bel-7402, BGC-823, and A549 cell lines were evaluated in vitro by MTT assay, and (38, 40)-epoxy-33-chlorogambogellic acid (4) was identified as a BGC-823 cell apoptosis inducer through MTT cell assay, observations of morphological changes, and Annexin-V/PI double-staining assay. Compound 4 showed significant effects in inducing apoptosis and might serve as a potential lead compound for discovery of new anticancer drugs. Further structure-activity relationships (SARs) of gambogic acid derivatives were discussed.

  10. A post-modification approach to independent compo-nent analysis for resolution of overlapping GC/MS signals:from independent components to chemical components

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    Independent component analysis (ICA) has demonstrated its power to extract mass spectra from over-lapping GC/MS signal. However, there is still a problem that mass spectra with negative peaks at some m/z will be obtained in the resolved results when there are overlapping peaks in the mass spectra of a mixture. Based on a detail theoretical analysis of the preconditions for ICA and the non-negative property of GC/MS signals, a post-modification based on chemical knowledge (PMBK) strategy is pro-posed to solve this problem. By both simulated and experimental GC/MS signals, it was proved that the PMBK strategy can improve the resolution effectively.

  11. Studies on Wheat Gluten and Its Chemical Modification%小麦面筋蛋白及其化学改性研究

    Institute of Scientific and Technical Information of China (English)

    钟耕; 陈宗道; 闵燕萍; 艾平

    2001-01-01

    介绍了国际上小麦面筋蛋白的研究开发途径,阐述了面筋蛋白进行深度加工与利用的目的意义,并且对化学改性小麦面筋蛋白的原理、方法及非食品应用进行了重点介绍。%The international exploitation ways of wheat gluten were presented. The targets of the deep processing and the utilization of wheat gluten were expounded. The principles and methods for chemical modification of wheat gluten as well as the non-food application were introduced emphatically.

  12. Isolation and chemical modification of clerodane diterpenoids from Salvia species as potential agonists at the kappa-opioid receptor.

    Science.gov (United States)

    Li, Yiqiang; Husbands, Stephen M; Mahon, Mary F; Traynor, John R; Rowan, Michael G

    2007-07-01

    The clerodane diterpenoid salvinorin A (1), the main active component of the psychotropic herb Salvia divinorum, has been reported to be a potent agonist at the kappa-opioid receptor. Computer modeling suggested that splendidin (2) from S. splendens, as well as related compounds, might possess similar activities. In the present study, this hypothesis was tested by determination of the binding properties of a series of structural congeners, compounds 2-8, at the mu-, delta-, and kappa-opioid receptors. However, none of these compounds showed significant binding to any of the opioid-receptor subtypes, thus disproving the above hypothesis. The novel compounds 7 and 8 were obtained semi-synthetically by selective modification of salvifarin (5), isolated from Salvia farinacea, upon epoxide-ring opening with AcOH in the presence of indium(III) triflate. Also, the X-ray crystal structure of salvifaricin (6; Fig.), obtained from S. farinacea, was determined for the first time and used, in combination with in-depth NMR experiments, to elucidate the absolute configurations of the new products. Our experiments demonstrate that the relatively well-accessible diterpenoid 6 could be used as starting material for future studies into the structure-activity relationship at the kappa-opioid receptor.

  13. Stevia Glycosides: Chemical and Enzymatic Modifications of Their Carbohydrate Moieties to Improve the Sweet-Tasting Quality.

    Science.gov (United States)

    Gerwig, Gerrit J; Te Poele, Evelien M; Dijkhuizen, Lubbert; Kamerling, Johannis P

    2016-01-01

    Stevia glycosides, extracted from the leaves of the plant Stevia rebaudiana Bertoni, display an amazing high degree of sweetness. As processed plant products, they are considered as excellent bio-alternatives for sucrose and artificial sweeteners. Being noncaloric and having beneficial properties for human health, they are the subject of an increasing number of studies for applications in food and pharmacy. However, one of the main obstacles for the successful commercialization of Stevia sweeteners, especially in food, is their slight bitter aftertaste and astringency. These undesirable properties may be reduced or eliminated by modifying the carbohydrate moieties of the steviol glycosides. A promising procedure is to subject steviol glycosides to enzymatic glycosylation, thereby introducing additional monosaccharide residues into the molecules. Depending on the number and positions of the monosaccharide units, the taste quality and sweetness potency of the compounds will vary. Many studies have been performed already, and this review summarizes the structures of native steviol glycosides and the recent data of modifications of the carbohydrate moieties that have been published to provide an overview of the current progress.

  14. Establishment of IL-7 Expression Reporter Human Cell Lines, and Their Feasibility for High-Throughput Screening of IL-7-Upregulating Chemicals

    Science.gov (United States)

    Sim, Chan Kyu; Kim, Inki

    2016-01-01

    Interleukin-7 (IL-7) is a cytokine essential for T cell homeostasis, and is clinically important. However, the regulatory mechanism of IL-7 gene expression is not well known, and a systematic approach to screen chemicals that regulate IL-7 expression has not yet been developed. In this study, we attempted to develop human reporter cell lines using CRISPR/Cas9-mediated genome editing technology. For this purpose, we designed donor DNA that contains an enhanced green fluorescent protein (eGFP) gene, drug selection cassette, and modified homologous arms which are considered to enhance the translation of the eGFP reporter transcript, and also a highly efficient single-guide RNA with a minimal off-target effect to target the IL-7 start codon region. By applying this system, we established IL-7 eGFP reporter cell lines that could report IL-7 gene transcription based on the eGFP protein signal. Furthermore, we utilized the cells to run a pilot screen campaign for IL-7-upregulating chemicals in a high-throughput format, and identified a chemical that can up-regulate IL-7 gene transcription. Collectively, these results suggest that our IL-7 reporter system can be utilized in large-scale chemical library screening to reveal novel IL-7 regulatory pathways and to identify potential drugs for development of new treatments in immunodeficiency disease. PMID:27589392

  15. Identification of hepta-histidine as a candidate drug for Huntington’s disease by in silico-in vitro- in vivo-integrated screens of chemical libraries

    Science.gov (United States)

    Imamura, Tomomi; Fujita, Kyota; Tagawa, Kazuhiko; Ikura, Teikichi; Chen, Xigui; Homma, Hidenori; Tamura, Takuya; Mao, Ying; Taniguchi, Juliana Bosso; Motoki, Kazumi; Nakabayashi, Makoto; Ito, Nobutoshi; Yamada, Kazunori; Tomii, Kentaro; Okano, Hideyuki; Kaye, Julia; Finkbeiner, Steven; Okazawa, Hitoshi

    2016-01-01

    We identified drug seeds for treating Huntington’s disease (HD) by combining in vitro single molecule fluorescence spectroscopy, in silico molecular docking simulations, and in vivo fly and mouse HD models to screen for inhibitors of abnormal interactions between mutant Htt and physiological Ku70, an essential DNA damage repair protein in neurons whose function is known to be impaired by mutant Htt. From 19,468 and 3,010,321 chemicals in actual and virtual libraries, fifty-six chemicals were selected from combined in vitro-in silico screens; six of these were further confirmed to have an in vivo effect on lifespan in a fly HD model, and two chemicals exerted an in vivo effect on the lifespan, body weight and motor function in a mouse HD model. Two oligopeptides, hepta-histidine (7H) and Angiotensin III, rescued the morphological abnormalities of primary neurons differentiated from iPS cells of human HD patients. For these selected drug seeds, we proposed a possible common structure. Unexpectedly, the selected chemicals enhanced rather than inhibited Htt aggregation, as indicated by dynamic light scattering analysis. Taken together, these integrated screens revealed a new pathway for the molecular targeted therapy of HD. PMID:27653664

  16. Identification of hepta-histidine as a candidate drug for Huntington’s disease by in silico-in vitro- in vivo-integrated screens of chemical libraries

    Science.gov (United States)

    Imamura, Tomomi; Fujita, Kyota; Tagawa, Kazuhiko; Ikura, Teikichi; Chen, Xigui; Homma, Hidenori; Tamura, Takuya; Mao, Ying; Taniguchi, Juliana Bosso; Motoki, Kazumi; Nakabayashi, Makoto; Ito, Nobutoshi; Yamada, Kazunori; Tomii, Kentaro; Okano, Hideyuki; Kaye, Julia; Finkbeiner, Steven; Okazawa, Hitoshi

    2016-09-01

    We identified drug seeds for treating Huntington’s disease (HD) by combining in vitro single molecule fluorescence spectroscopy, in silico molecular docking simulations, and in vivo fly and mouse HD models to screen for inhibitors of abnormal interactions between mutant Htt and physiological Ku70, an essential DNA damage repair protein in neurons whose function is known to be impaired by mutant Htt. From 19,468 and 3,010,321 chemicals in actual and virtual libraries, fifty-six chemicals were selected from combined in vitro-in silico screens; six of these were further confirmed to have an in vivo effect on lifespan in a fly HD model, and two chemicals exerted an in vivo effect on the lifespan, body weight and motor function in a mouse HD model. Two oligopeptides, hepta-histidine (7H) and Angiotensin III, rescued the morphological abnormalities of primary neurons differentiated from iPS cells of human HD patients. For these selected drug seeds, we proposed a possible common structure. Unexpectedly, the selected chemicals enhanced rather than inhibited Htt aggregation, as indicated by dynamic light scattering analysis. Taken together, these integrated screens revealed a new pathway for the molecular targeted therapy of HD.

  17. Enzymatic modification of starch

    DEFF Research Database (Denmark)

    Jensen, Susanne Langgård

    In the food industry approaches for using bioengineering are investigated as alternatives to conventional chemical and physical starch modification techniques in development of starches with specific properties. Enzyme-assisted post-harvest modification is an interesting approach to this, since...... branching connecting larger chain segments. In case of high BE activity this transfer happened prior to hydration and phase separation. The starch substrates thereby became locked in their granular structure and blocked furher access of BE. Transferase-based modification of starch has today almost...... exclusively been conducted on gelatinized starch. This study provides a new concept for transferase-based modification of starches in granular state....

  18. An example of deep crustal brines effecting large-scale chemical modification of the crust during assembly of the Paleoproterozoic Columbia supercontinent

    Science.gov (United States)

    Glassley, W. E.; Korstgard, J. A.; Sørensen, K.

    2009-12-01

    The Nagssugtoqidian Mobile Belt (NMB) is a 300 km wide, 800 km long orogenic zone in central Greenland. It is part of the >20,000 km long complex of orogenic belts that formed between 1.7 and 2.0 Gya during assembly of the first supercontinent, Columbia,. The NMB is composed of several major crustal-scale shear zones that intervene between coherent blocks of high-grade metamorphic rocks. By combining detailed field, laboratory and aeromagnetic studies along the most northern of the shear zones (the Nordre Stromfjord Shear Zone - NSSZ), we have been able to document large scale chemical modification of the crust caused by the invasion of brines generated during continent-continent collision. The tectonic framework for this process is the following: 1. At 1,923 +/- 20 Mya: Emplacement of a calc-alkaline complex within and on ca. 2.8 Gya continental crust. The basal cumulate portion of the complex is well preserved and records invasion of multiple magma pulses. Coeval pillow basalts and cogenetic porphyritic mafics are also present. 2. 1,900 to 1,800 Mya: Tectonic emplacement of mafic and ultramafic rocks under high pressure (>2.5 GPa), eclogite facies conditions. The emplacement of these lenses probably occurred prior to or during thrust stacking associated with continent-continent collision. The age of the high pressure metamorphism makes these the oldest known eclogite facies metamorphic rocks in the world. 3. 1760 to 1720 Mya: Development of the transcurrent NSSZ, with displacements in excess of a hundred kilometers. Profound chemical enrichment of potassium and phosphorus along the entire length of the NSSZ unequivocally demonstrates that the shear zone was the focus of massive fluid movement. Detailed analysis of phase relationships documents a P-T path identical in form to that of Alpine metamorphic rocks, but displaced toward higher temperatures. These observations provide compelling evidence that assembly of this segment of Columbia involved subduction of

  19. Modification of the titanium oxide morphology and composition by a combined chemical-electrochemical treatment on cp Ti

    Directory of Open Access Journals (Sweden)

    Ernesto Peláez-Abellán

    2012-02-01

    Full Text Available A combined chemical-electrochemical oxidation method to obtain porous bioactive TiO2 films on titanium is reported. In this case, a titanium chemical pre-etching followed by the micro-arc oxidation (MAO treatment is proposed and optimized, to obtain a high-roughness and porous surface which benefits the titanium/bone integration. The MAO treatment at various rates (different current densities allowed to define the influence of the oxide growth rate on the surface morphology and to design the best features for each case. Titanium samples were pre-etched using a 2% HF solution as a function of the etching time, and then anodized by the MAO treatment in a 0.5 M H3PO4 solution at current densities in the 10 to 90 mA.cm-2 range. High porosity (0.5 to 1 µm-diameter pores and higher phosphorous content for TiO2 films were achieved by first etching the Ti sample for 180 seconds in the HF solution, and then applying current densities in the 80 to 90 mA.cm-2 range for the micro-arc oxidation process.

  20. Chemical modification of extracellular matrix by cold atmospheric plasma-generated reactive species affects chondrogenesis and bone formation.

    Science.gov (United States)

    Eisenhauer, Peter; Chernets, Natalie; Song, You; Dobrynin, Danil; Pleshko, Nancy; Steinbeck, Marla J; Freeman, Theresa A

    2016-09-01

    The goal of this study was to investigate whether cold plasma generated by dielectric barrier discharge (DBD) modifies extracellular matrices (ECM) to influence chondrogenesis and endochondral ossification. Replacement of cartilage by bone during endochondral ossification is essential in fetal skeletal development, bone growth and fracture healing. Regulation of this process by the ECM occurs through matrix remodelling, involving a variety of cell attachment molecules and growth factors, which influence cell morphology and protein expression. The commercially available ECM, Matrigel, was treated with microsecond or nanosecond pulsed (μsp or nsp, respectively) DBD frequencies conditions at the equivalent frequencies (1 kHz) or power (~1 W). Recombinant human bone morphogenetic protein-2 was added and the mixture subcutaneously injected into mice to simulate ectopic endochondral ossification. Two weeks later, the masses were extracted and analysed by microcomputed tomography. A significant increase in bone formation was observed in Matrigel treated with μsp DBD compared with control, while a significant decrease in bone formation was observed for both nsp treatments. Histological and immunohistochemical analysis showed Matrigel treated with μsp plasma increased the number of invading cells, the amount of vascular endothelial growth factor and chondrogenesis while the opposite was true for Matrigel treated with nsp plasma. In support of the in vivo Matrigel study, 10 T1/2 cells cultured in vitro on μsp DBD-treated type I collagen showed increased expression of adhesion proteins and activation of survival pathways, which decreased with nsp plasma treatments. These results indicate DBD modification of ECM can influence cellular behaviours to accelerate or inhibit chondrogenesis and endochondral ossification. Copyright © 2016 John Wiley & Sons, Ltd.

  1. Characterization of pellicle inhibition in Gluconacetobacter xylinus 53582 by a small molecule, pellicin, identified by a chemical genetics screen.

    Directory of Open Access Journals (Sweden)

    Janice L Strap

    Full Text Available Pellicin ([2E]-3-phenyl-1-[2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl]prop-2-en-1-one was identified in a chemical genetics screen of 10,000 small molecules for its ability to completely abolish pellicle production in Gluconacetobacter xylinus. Cells grown in the presence of pellicin grew 1.5 times faster than untreated cells. Interestingly, growth in pellicin also caused G. xylinus cells to elongate. Measurement of cellulose synthesis in vitro showed that cellulose synthase activity was not directly inhibited by pellicin. Rather, when cellulose synthase activity was measured in cells that were pre-treated with the compound, the rate of cellulose synthesis increased eight-fold over that observed for untreated cells. This phenomenon was also apparent in the rapid production of cellulose when cells grown in the presence of pellicin were washed and transferred to media lacking the inhibitor. The rate at which cellulose was produced could not be accounted for by growth of the organism. Pellicin was not detected when intracellular contents were analyzed. Furthermore, it was found that pellicin exerts its effect extracellularly by interfering with the crystallization of pre-cellulosic tactoidal aggregates. This interference of the crystallization process resulted in enhanced production of cellulose II as evidenced by the ratio of acid insoluble to acid soluble product in in vitro assays and confirmed in vivo by scanning electron microscopy and powder X-ray diffraction. The relative crystallinity index, RCI, of pellicle produced by untreated G. xylinus cultures was 70% while pellicin-grown cultures had RCI of 38%. Mercerized pellicle of untreated cells had RCI of 42%, which further confirms the mechanism of action of pellicin as an inhibitor of the cellulose I crystallization process. Pellicin is a useful tool for the study of cellulose biosynthesis in G. xylinus.

  2. The Inverse Problemof Structural Dynamics Modification of Large Banana Screen Based on Sensitivity Analysis%基于灵敏度分析的大型香蕉筛结构动力修改逆问题的探究

    Institute of Scientific and Technical Information of China (English)

    吕高常

    2014-01-01

    This paper briefly describes the concept of sensitivity and its role in the inverse problem of structural dynamic modification,and then combined with FEAM technology,conducts in-depth analysis of the inverse problem of structural dynamic modification in banana screen based on sensitivity analysis,and finally takes crossbeam of large banana screen BVB3661 for example,modifies the natural frequency of the crossbeam to improve its dynamic characteristics.%本文简单介绍了灵敏度的概念及其在结构动力修改逆问题中的作用,然后结合有限元分析技术对基于灵敏度分析的方法在香蕉筛筛结构动力修改逆问题中的应用进行了深入的分析,最后,以大型香蕉筛BVB3661横梁为例,对横梁固有频率进行了修改,改善了横梁的动态特性。

  3. Simultaneous chemical modification and structural transformation of Stöber silica spheres for integration of nanocatalysts

    KAUST Repository

    Yao, Kexin

    2012-01-10

    A synthetic approach has been devised to convert conventional Stöber silica (SiO 2) spheres into a new type of porous structural platform for supporting multicomponent catalysts. With this approach, we have first prepared zinc-doped SiO 2 (Zn-SiO 2) hollow spheres, on which zinc oxide (ZnO) phase and ruthenium (Ru) nanoparticles have been deposited and assembled sequentially in solution phase. A series of complex Ru/ZnO/Zn-SiO 2 nanocatalysts has been thus been integrated onto the zinc-doped SiO 2 supports after additional thermal treatment and reduction. To test their workability under harsh reactive environments, we have further evaluated the above prepared catalysts using arene hydrogenation as model reactions. These integrated nanocatalysts have shown superior activity, high robustness, and easy recovery in the studied heterogeneous catalysis. © 2011 American Chemical Society.

  4. Sputtering yields and surface chemical modification of tin-doped indium oxide in hydrocarbon-based plasma etching

    Energy Technology Data Exchange (ETDEWEB)

    Li, Hu; Karahashi, Kazuhiro; Hamaguchi, Satoshi, E-mail: hamaguch@ppl.eng.osaka-u.ac.jp [Center for Atomic and Molecular Technologies, Osaka University, Yamadaoka 2-1, Suita 565-0871 (Japan); Fukasawa, Masanaga; Nagahata, Kazunori; Tatsumi, Tetsuya [Device and Material R& D Group, RDS Platform, Sony Corporation, Kanagawa 243-0014 (Japan)

    2015-11-15

    Sputtering yields and surface chemical compositions of tin-doped indium oxide (or indium tin oxide, ITO) by CH{sup +}, CH{sub 3}{sup +}, and inert-gas ion (He{sup +}, Ne{sup +}, and Ar{sup +}) incidence have been obtained experimentally with the use of a mass-selected ion beam system and in-situ x-ray photoelectron spectroscopy. It has been found that etching of ITO is chemically enhanced by energetic incidence of hydrocarbon (CH{sub x}{sup +}) ions. At high incident energy incidence, it appears that carbon of incident ions predominantly reduce indium (In) of ITO and the ITO sputtering yields by CH{sup +} and CH{sub 3}{sup +} ions are found to be essentially equal. At lower incident energy (less than 500 eV or so), however, a hydrogen effect on ITO reduction is more pronounced and the ITO surface is more reduced by CH{sub 3}{sup +} ions than CH{sup +} ions. Although the surface is covered more with metallic In by low-energy incident CH{sub 3}{sup +} ions than CH{sup +} ions and metallic In is in general less resistant against physical sputtering than its oxide, the ITO sputtering yield by incident CH{sub 3}{sup +} ions is found to be lower than that by incident CH{sup +} ions in this energy range. A postulation to account for the relation between the observed sputtering yield and reduction of the ITO surface is also presented. The results presented here offer a better understanding of elementary surface reactions observed in reactive ion etching processes of ITO by hydrocarbon plasmas.

  5. Rapid Selection of Phage Se-scFv with GPX Activity via Combination of Phage Display Antibody Library with Chemical Modification

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    Glutathione peroxidase (GPX) plays an important role in scavenging reactive oxygen species. A series of catalytic antibodies with GPX activity have been generated by the authors of this study. To obtain humanized catalytic antibodies, the phage-displayed human antibody library was used to select novel antibodies by repetitive screening. Phage antibodies, scFv-B8 and scFv-H6 with the GSH-binding site, were obtained from the library by enzyme-linked immunosorbent assay(ELISA) analysis with 4 rounds of selection against their respective haptens, S-2,4-dinitriphenyl t-butyl ester(GSH-s-DNP-Bu) and S-2,4-dinitriphenyl t-hexyl ester(GSH-s-DNP-He). Nevertheless, several studies need to be conducted to determine whether scFv-B8 and scFv-H6 possess GPX activity. To enhance the speed of the selection, selenocysteine(Sec, the catalytic group of GPX) was incorporated directly into the phages, scFv-B8 and scFv-H6, by chemical mutation to form the phages Se-scFv-B8 and Se-scFv-H6. The GPX activities were found to be 3012 units/μmol and 2102 units/μmol, respectively. To improve the GPX activity of the phage Se-scFv-B8, DNA shuffling was used to construct a secondary library and another positive phage antibody scFv-B9 was screened out by another panning against GSH-s-DNP-Bu. When Sec was incorporated via chemical mutation into the phage antibody scFv-B9, its GPX activity reached 3560 units/μmol, which is 1.17-fold higher than the phage antibody Se-scFv-B8and almost approached the order of magnitude of native GPX. The rapid selection is the prerequisite for generating humanized Se-scFv with GPX activity.

  6. US Army Public Health Command’s (Prov) (Formly USACHPPM) Process to Screen Chemicals in Support of DoD’s CMRM Emerging Contaminants Program

    Science.gov (United States)

    2010-06-01

    US Army Public Health Command’s (Prov) (Formly USACHPPM) Process to Screen Chemicals in Support of DoD’s CMRM Emerging Contaminants Program...CMRM Emerging Contaminants Program 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER 6. AUTHOR(S) 5d. PROJECT NUMBER 5e. TASK NUMBER...Occupational Health • DoD Instruction 5000.2 Operation of the Defense Acquisition System • DoD Instruction 4715.18 Emerging Contaminants (EC

  7. Reactive Extrusion for In-situ Chemical Modification of Cellulose with De-Octenyl succinic anhydride (DDSA in presence of Ionic liquid

    Directory of Open Access Journals (Sweden)

    Magdi Elamin Gibril

    2012-07-01

    Full Text Available Modification of microcrystalline cellulose by means of DDSA through the reactive extrusion process was preformed. The process was carried out by twin screw extruder in the presence of ionic liquids (IL, 1-butyl-3- methylimidazolium chloride [Bmim]Cl. The suitable composition for cellulose/IL mixture and optimum conditions for extrusion process were determined. Degree of substitution (DS for modified cellulose was found to be in the range of 0.100- 0.284. In order to study the chemical structure and the physical properties of the modified cellulose, characterization was done by FT-IR, solid-state CP/MAS 13CNMR, and theromgravimetric analysis. FT-IR data were found to have a new peak in contrast to original reactant which clearly indicated the presence of a chemical group. CP/MAS 13CNMR analysis approved the existence of succinylation between cellulose and DDSA. The TGA analysis showed that the thermal stability of modified cellulose was decreased upon increasing of the degree of substitution (DS or the increasing of the amount of DDSA in the samples.

  8. 碱基的化学修饰与功能核酸研究%Chemical modifications of nucleobases in functional nucleic acids

    Institute of Scientific and Technical Information of China (English)

    何军林

    2014-01-01

    The diversity of functional nucleic acids is being explored from nature and in vitro selections,including ribozyme catalysis,aptamer binding to target molecules with high specific and affinity,and RNA interference and modulation of gene expression. The great potential of chemical and biological activity of four nucleobases and the sugar-phosphate backbone in various specific tertiary structures is beyond our present imagination,and more functions remain to be found. Therefore,developing insight into the structural basis of these functional nucleic acids is invaluable in understanding their mechanisms and exploring the applications. With a special focus on the four nucleobases,we learnt that nucleobases could contribute to the functions by base stacking,electrostatic interactions,complexion with metal ions,hydrogen bonding,and even act as general acid-base in specific functions. Deletion and substitution of each nucleobases demonstrated the conservation of all the natural and unnatural functional nucleic acids. But from the success of chemical modifications at the level of functional groups on 10-23 DNAzyme,there is still room for the optimization of functional nucleic acids,for practical applications as research tools and genetic therapeutics. It is a big challenge for any functional nucleic acids,to conduct the chemical modification in a right way in the complex tertiary structures, including which residue could be used for chemical modification and which functional groups could be introduced for an expected positive effect.%核酸的多样化功能正在逐渐被揭示出来,从核酶的催化功能,适配体特异性结合靶分子,到小 RNA 分子对于基因的干扰和调控,4种碱基和核糖-磷酸单元骨架借助多样化的高级结构展现出的化学活性和生物活性远非我们现在的认识水平,或许还有更多的功能等待开发出来。从这些天然和非天然功能核酸的结构和机制研究中,碱基替换和消

  9. Modification on epoxy-based adhesive

    Institute of Scientific and Technical Information of China (English)

    ZhengXiaoxia; QianChunxiang

    2003-01-01

    This research adopted four methods to toughen epoxy adhesives. They were liquid hydroxyl group terminated polybutadiene (HTPB) rubber modification, silicon rubber modification, polyacrylate multiplicity elastomer particulates emulsion modification and chemical grafting modification. After modification, the shearing strength and the rapture elongation were tested. The interface and the chemical reaction between the modifiers and the epoxy were analyzed by scanning electron microscope (SEM) and infrared optical spectrum. The results show that the elastomer particulates modification and the chemical grafting modification can reach the better toughening effects.

  10. Comprehensive profiling of zebrafish hepatic proximal promoter CpG island methylation and its modification during chemical carcinogenesis

    Directory of Open Access Journals (Sweden)

    Gong Zhiyuan

    2011-01-01

    Full Text Available Abstract Background DNA methylation is an epigenetic mechanism associated with regulation of gene expression and it is modulated during chemical carcinogenesis. The zebrafish is increasingly employed as a human disease model; however there is a lack of information on DNA methylation in zebrafish and during fish tumorigenesis. Results A novel CpG island tiling array containing 44,000 probes, in combination with immunoprecipitation of methylated DNA, was used to achieve the first comprehensive methylation profiling of normal adult zebrafish liver. DNA methylation alterations were detected in zebrafish liver tumors induced by the environmental carcinogen 7, 12-dimethylbenz(aanthracene. Genes significantly hypomethylated in tumors were associated particularly with proliferation, glycolysis, transcription, cell cycle, apoptosis, growth and metastasis. Hypermethylated genes included those associated with anti-angiogenesis and cellular adhesion. Of 49 genes that were altered in expression within tumors, and which also had appropriate CpG islands and were co-represented on the tiling array, approximately 45% showed significant changes in both gene expression and methylation. Conclusion The functional pathways containing differentially methylated genes in zebrafish hepatocellular carcinoma have also been reported to be aberrantly methylated during tumorigenesis in humans. These findings increase the confidence in the use of zebrafish as a model for human cancer in addition to providing the first comprehensive mapping of DNA methylation in the normal adult zebrafish liver.

  11. Modification of chemical, optical and structural properties of Bayfol CR-6-2 using gamma and neutron irradiation

    Energy Technology Data Exchange (ETDEWEB)

    Shehata, Mohamed M.; Radwan, Samh I.; Hassan, Amin [Atomic Energy Authority, Cairo (Egypt). Nuclear Research Centre; Waly, Sayed A. [Atomic Energy Authority, Cairo (Egypt). Second Research Reactor; Badawy, Zaynab M. [Atomic Energy Authority, Cairo (Egypt). Experimental Nuclear Physics Dept.

    2016-08-01

    The effects of gamma and neutron irradiations on the chemical, optical and structural properties of Bayfol CR-6-2 were investigated. The samples were irradiated by γ-rays from a {sup 60}Co source at various doses ranging between 16 and 900 kGy at room temperature in atmospheric air. For neutrons, an Am-Be neutron facility was used for the sample irradiation in thermal mode which had an activity of 185 GBq. Samples were irradiated with different doses of neutrons ranging from 15.7 to 564.2 mGy. The changes induced were analyzed using UV-Vis and Fourier transform infrared (FTIR) spectrometry. The results demonstrated an occurrence of oxidative degradation, resulting in the formation of carbonyl groups at 1700 cm{sup -1}. Simultaneous thermo-gravimetric investigation (TGA) has been performed on the samples of 0.3 mm thickness. The results obtained indicate that cross-linking predominates at small neutron doses and main chain scission happens at higher doses.

  12. Surface modification of reverse osmosis desalination membranes by thin-film coatings deposited by initiated chemical vapor deposition

    Energy Technology Data Exchange (ETDEWEB)

    Ozaydin-Ince, Gozde, E-mail: gozdeince@sabanciuniv.edu [Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139 (United States); Matin, Asif, E-mail: amatin@mit.edu [Department of Mechanical Engineering, King Fahd University of Petroleum and Minerals, Dhahran 31261 (Saudi Arabia); Khan, Zafarullah, E-mail: zukhan@mit.edu [Department of Mechanical Engineering, King Fahd University of Petroleum and Minerals, Dhahran 31261 (Saudi Arabia); Zaidi, S.M. Javaid, E-mail: zaidismj@kfupm.edu.sa [Department of Mechanical Engineering, King Fahd University of Petroleum and Minerals, Dhahran 31261 (Saudi Arabia); Gleason, Karen K., E-mail: kkgleasn@mit.edu [Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139 (United States)

    2013-07-31

    Thin-film polymeric reverse osmosis membranes, due to their high permeation rates and good salt rejection capabilities, are widely used for seawater desalination. However, these membranes are prone to biofouling, which affects their performance and efficiency. In this work, we report a method to modify the membrane surface without damaging the active layer or significantly affecting the performance of the membrane. Amphiphilic copolymer films of hydrophilic hydroxyethylmethacrylate and hydrophobic perfluorodecylacrylate (PFA) were synthesized and deposited on commercial RO membranes using an initiated chemical vapor deposition technique which is a polymer deposition technique that involves free-radical polymerization initiated by gas-phase radicals. Relevant surface characteristics such as hydrophilicity and roughness could be systematically controlled by varying the polymer chemistry. Increasing the hydrophobic PFA content in the films leads to an increase in the surface roughness and hydrophobicity. Furthermore, the surface morphology studies performed using the atomic force microscopy show that as the thickness of the coating increases average surface roughness increases. Using this knowledge, the coating thickness and chemistry were optimized to achieve high permeate flux and to reduce cell attachment. Results of the static bacterial adhesion tests show that the attachment of bacterial cells is significantly reduced on the coated membranes. - Highlights: • Thin films are deposited on reverse osmosis membranes. • Amphiphilic thin films are resistant to protein attachment. • The permeation performance of the membranes is not affected by the coating. • The thin film coatings delayed the biofouling.

  13. Thermal and chemical modification of titanium-aluminum-vanadium implant materials: effects on surface properties, glycoprotein adsorption, and MG63 cell attachment.

    Science.gov (United States)

    MacDonald, D E; Rapuano, B E; Deo, N; Stranick, M; Somasundaran, P; Boskey, A L

    2004-07-01

    The microstructure, chemical composition and wettability of thermally and chemically modified Ti-6Al-4V alloy disks were characterized and correlated with the degree of radiolabeled fibronectin-alloy surface adsorption and subsequent adhesion of osteoblast-like cells. Heating either in pure oxygen or atmosphere (atm) resulted in an enrichment of Al and V within the surface oxide. Heating (oxygen/atm) and peroxide treatment both followed by butanol treatment resulted in a reduction in content of V, but not in Al. Heating (oxygen/atm) or peroxide treatment resulted in a thicker oxide layer and a more hydrophilic surface when compared with passivated controls. Post-treatment with butanol, however, resulted in less hydrophilic surfaces than heating or peroxide treatment alone. The greatest increases in the adsorption of radiolabeled fibronectin following treatment were observed with peroxide/butanol-treated samples followed by peroxide/butanol and heat/butanol, although binding was only increased by 20-40% compared to untreated controls. These experiments with radiolabeled fibronectin indicate that enhanced adsorption of the glycoprotein was more highly correlated with changes in chemical composition, reflected in a reduction in V content and decrease in the V/Al ratio, than with changes in wettability. Despite promoting only a modest elevation in fibronectin adsorption, the treatment of disks with heat or heat/butanol induced a several-fold increase in the attachment of MG63 cells promoted by a nonadhesive concentration of fibronectin that was used to coat the pretreated disks compared to uncoated disks. Therefore, results obtained with these modifications of surface properties indicate that an increase in the absolute content of Al and/or V (heat), and/or in the Al/V ratio (with little change in hydrophilicity; heat+butanol) is correlated with an increase in the fibronectin-promoted adhesion of an osteoblast-like cell line. It would also appear that the thermal

  14. Tandem Mass Spectrometry of Heparan Sulfate Negative Ions: Sulfate Loss Patterns and Chemical Modification Methods for Improvement of Product Ion Profiles

    Science.gov (United States)

    Shi, Xiaofeng; Huang, Yu; Mao, Yang; Naimy, Hicham; Zaia, Joseph

    2012-09-01

    Heparan sulfate (HS) is a polysaccharide modified with sulfation, acetylation, and epimerization that enable its binding with protein ligands and regulation of important biological processes. Tandem mass spectrometry has been employed to sequence linear biomolecules e.g., proteins and peptides. However, its application in structural characterization of HS is limited due to the neutral loss of sulfate (SO3) during collisional induced dissociation (CID). In this report, we studied the dissociation patterns of HS disaccharides and demonstrate that the N-sulfate (N-S) bond is especially facile during CID. We identified factors that influence the propensities of such losses from precursor ions and proposed a Free Proton Index (FPI) to help select ions that are able to produce meaningful backbone dissociations. We then investigated the thermodynamics and kinetics of SO3 loss from sulfates that are protonated, deprotonated, and metal-adducted using density functional theory computations. The calculations showed that sulfate loss from a protonated site was much more facile than that from a deprotonated or metal-adducted site. Further, the loss of SO3 from N-sulfate was energetically favored by 3-8 kcal/mol in transition states relative to O-sulfates, making it more prone to this process by a substantial factor. In order to reduce the FPI, representing the number of labile sulfates in HS native chains and oligosaccharides, we developed a series of chemical modifications to selectively replace the N-sulfates of the glucosamine with deuterated acetyl group. These modifications effectively reduced the sulfate density on the HS oligosaccharides and generated considerably more backbone dissociation using on-line LC/tandem MS.

  15. Screening of antibiotics and chemical analysis of penicillin residue in fresh milk and traditional dairy products in Oyo state, Nigeria

    Science.gov (United States)

    Olatoye, Isaac Olufemi; Daniel, Oluwayemisi Folashade; Ishola, Sunday Ayobami

    2016-01-01

    Background and Aim: There are global public health and economic concerns on chemical residues in food of animal origin. The use of antibiotics in dairy cattle for the treatment of diseases such as mastitis has contributed to the presence of residues in dairy products. Penicillin residues as low as 1 ppb can lead to allergic reactions and shift of resistance patterns in microbial population as well as interfere with the processing of several dairy products. Antibiotic monitoring is an essential quality control measure in safe milk production. This study was aimed at determining antibiotic residue contamination and the level of penicillin in dairy products from Fulani cattle herds in Oyo State. Materials and Methods: The presence of antibiotic residues in 328 samples of fresh milk, 180 local cheese (wara), and 90 fermented milk (nono) from Southwest, Nigeria were determined using Premi® test kit (R-Biopharm AG, Germany) followed by high-performance liquid chromatography analysis of penicillin-G residue. Results: Antibiotic residues were obtained in 40.8%, 24.4% and 62.3% fresh milk, wara and nono, respectively. Penicillin-G residue was also detected in 41.1% fresh milk, 40.2% nono and 24.4% wara at mean concentrations of 15.22±0.61, 8.24±0.50 and 7.6±0.60 μg/L with 39.3%, 36.7% and 21.1%, respectively, containing penicillin residue above recommended Codex maximum residue limit (MRL) of 5 μg/L in dairy. There was no significant difference between the mean penicillin residues in all the dairy products in this study. Conclusion: The results are of food safety concern since the bulk of the samples and substantial quantities of dairy products in Oyo state contained violative levels of antibiotic residues including penicillin residues in concentrations above the MRL. This could be due to indiscriminate and unregulated administration of antibiotics to dairy cattle. Regulatory control of antibiotic use, rapid screening of milk and dairy farmers’ extension education

  16. Screening of antibiotics and chemical analysis of penicillin residue in fresh milk and traditional dairy products in Oyo state, Nigeria

    Directory of Open Access Journals (Sweden)

    Isaac Olufemi Olatoye

    2016-09-01

    Full Text Available Background and Aim: There are global public health and economic concerns on chemical residues in food of animal origin. The use of antibiotics in dairy cattle for the treatment of diseases such as mastitis has contributed to the presence of residues in dairy products. Penicillin residues as low as 1 ppb can lead to allergic reactions and shift of resistance patterns in microbial population as well as interfere with the processing of several dairy products. Antibiotic monitoring is an essential quality control measure in safe milk production. This study was aimed at determining antibiotic residue contamination and the level of penicillin in dairy products from Fulani cattle herds in Oyo State. Materials and Methods: The presence of antibiotic residues in 328 samples of fresh milk, 180 local cheese (wara, and 90 fermented milk (nono from Southwest, Nigeria were determined using Premi® test kit (R-Biopharm AG, Germany followed by high-performance liquid chromatography analysis of penicillin-G residue. Results: Antibiotic residues were obtained in 40.8%, 24.4% and 62.3% fresh milk, wara and nono, respectively. Penicillin-G residue was also detected in 41.1% fresh milk, 40.2% nono and 24.4% wara at mean concentrations of 15.22±0.61, 8.24±0.50 and 7.6±0.60 μg/L with 39.3%, 36.7% and 21.1%, respectively, containing penicillin residue above recommended Codex maximum residue limit (MRL of 5 μg/L in dairy. There was no significant difference between the mean penicillin residues in all the dairy products in this study. Conclusion: The results are of food safety concern since the bulk of the samples and substantial quantities of dairy products in Oyo state contained violative levels of antibiotic residues including penicillin residues in concentrations above the MRL. This could be due to indiscriminate and unregulated administration of antibiotics to dairy cattle. Regulatory control of antibiotic use, rapid screening of milk and dairy farmers

  17. Systematic evaluation and optimization of modification reactions of oligonucleotides with amines and carboxylic acids for the synthesis of DNA-encoded chemical libraries.

    Science.gov (United States)

    Franzini, Raphael M; Samain, Florent; Abd Elrahman, Maaly; Mikutis, Gediminas; Nauer, Angela; Zimmermann, Mauro; Scheuermann, Jörg; Hall, Jonathan; Neri, Dario

    2014-08-20

    DNA-encoded chemical libraries are collections of small molecules, attached to DNA fragments serving as identification barcodes, which can be screened against multiple protein targets, thus facilitating the drug discovery process. The preparation of large DNA-encoded chemical libraries crucially depends on the availability of robust synthetic methods, which enable the efficient conjugation to oligonucleotides of structurally diverse building blocks, sharing a common reactive group. Reactions of DNA derivatives with amines and/or carboxylic acids are particularly attractive for the synthesis of encoded libraries, in view of the very large number of building blocks that are commercially available. However, systematic studies on these reactions in the presence of DNA have not been reported so far. We first investigated conditions for the coupling of primary amines to oligonucleotides, using either a nucleophilic attack on chloroacetamide derivatives or a reductive amination on aldehyde-modified DNA. While both methods could be used for the production of secondary amines, the reductive amination approach was generally associated with higher yields and better purity. In a second endeavor, we optimized conditions for the coupling of a diverse set of 501 carboxylic acids to DNA derivatives, carrying primary and secondary amine functions. The coupling efficiency was generally higher for primary amines, compared to secondary amine substituents, but varied considerably depending on the structure of the acids and on the synthetic methods used. Optimal reaction conditions could be found for certain sets of compounds (with conversions >80%), but multiple reaction schemes are needed when assembling large libraries with highly diverse building blocks. The reactions and experimental conditions presented in this article should facilitate the synthesis of future DNA-encoded chemical libraries, while outlining the synthetic challenges that remain to be overcome.

  18. Final Technical Report for GO15052 Intematix: Combinatorial Synthesis and High Throughput Screening of Effective Catalysts for Chemical Hydrides

    Energy Technology Data Exchange (ETDEWEB)

    Melman, Jonathan [Intematix Corporation, Fremont, CA (United States)

    2017-02-22

    The objectives of this project are: to discover cost-effective catalysts for release of hydrogen from chemical hydrogen storage systems; and to discover cost-effective catalysts for the regeneration of spent chemical hydrogen storage materials.

  19. The importance of screening solid-state phases of a racemic modification of a chiral drug: thermodynamic and structural characterization of solid-state phases of etiracetam.

    Science.gov (United States)

    Herman, Christelle; Vermylen, Valérie; Norberg, Bernadette; Wouters, Johan; Leyssens, Tom

    2013-08-01

    In this contribution different solid-state forms of the racemic compound (RS)-2-(2-oxo-pyrrolidin-1yl)-butyramide are studied from a structural and thermal point of view. Three different solid-state phases were identified, including two polymorphs and one hydrate phase. Comparison is made with the structure of the (S)-enantiomer, for which only one solid-state phase is known. The basic structural motif found in both polymorphs of the racemic compound is similar, but the basic motif observed for the hydrate differs. These synthons could in principle be used in future polymorph prediction studies to screen for possible alternative forms of the enantiopure compound. Based on the structure of the hydrate, further efforts should therefore be made in order to identify a hydrate structure of the enantiopure compound. Studying the different phases of a racemic compound can therefore help to guide polymorphic screening of an enantiopure compound.

  20. Chemical generation and modification of peptides containing multiple dehydroalanines† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c5cc05469a Click here for additional data file.

    Science.gov (United States)

    Morrison, Philip M.; Foley, Patrick J.; Warriner, Stuart L.

    2015-01-01

    Chemical formation of dehydroalanine has been widely used for the post-translational modification of proteins and peptides, however methods to incorporate multiple dehydroalanine residues into a single peptide have not been defined. We report the use of methyl 2,5-dibromovalerate which can be used to cleanly carry out this transformation. PMID:26219458

  1. Discovery of a novel neuroprotective compound, AS1219164, by high-throughput chemical screening of a newly identified apoptotic gene marker.

    Science.gov (United States)

    Yamazaki, Takao; Muramoto, Masakazu; Okitsu, Osamu; Morikawa, Noriyuki; Kita, Yasuhiro

    2011-11-01

    We have reported that tacrolimus (FK506), an immunosuppressive drug, and diclofenac, a non-steroidal anti-inflammatory drug, possess different modes of neuroprotective action. FK506 suppresses only thapsigargin-induced apoptosis in neuroblastoma SH-SY5Y cells while diclofenac reverses tunicamycin-induced as well as thapsigargin-induced apoptosis. The aim of this study is to discover novel compounds that exert neuroprotective properties by using the transcriptional response of a newly identified gene, which was regulated by both FK506 and diclofenac, as a surrogate screening marker in high-throughput chemical screening and characterize the compounds in comparison with FK506 and diclofenac. Using a microarray with 4504 human cDNAs and quantitative RT-PCR, two genes as apoptotic markers, transmembrane protein 100 (TMEM100) and limb-bud and heart (LBH), were identified because the thapsigargin-induced elevations in their mRNA levels were reversed by both FK506 and diclofenac. A luciferase reporter assay with a TMEM100 promoter region was applied to high-throughput chemical screening. AS1219164, {3-[(E)-2-{5-[(E)-2-pyridin-4-ylvinyl]pyridin-3-yl} vinyl]aniline}, suppressed thapsigargin-induced transactivation of the TMEM100 gene and reversed thapsigargin-induced increases in TMEM100 and LBH mRNA levels in SH-SY5Y cells, similar to the effects of FK506 and diclofenac. Furthermore, AS1219164 protected against SH-SY5Y cell death induced by four apoptotic agents including thapsigargin, similar to diclofenac, but was more potent than diclofenac, while FK506 only showed protective effects against thapsigargin-induced cell death. In conclusion, a novel neuroprotecitve compound, AS1219164, was discovered by high-throughput chemical screening using a reporter assay with the TMEM100 gene promoter regulated by both FK506 and diclofenac. Reporter assay using the promoter region of a gene under pharmacological and physiological transcriptional regulation would be well suit for use

  2. Improved renal clearance and tumor targeting of {sup 99m}Tc-labeled anti-Tac monoclonal antibody Fab by chemical modifications

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Meyoung-kon; Jeong, Hyeh-Jean; Kao, Chih-Hao K.; Yao, Zhengsheng; Paik, David S.; Pie, Jae Eun; Kobayashi, Hisataka; Waldmann, Thomas A.; Carrasquillo, Jorge A.; Paik, Chang H. E-mail: cpaik@mail.cc.nih.gov

    2002-02-01

    This study was undertaken to improve the renal clearance and tumor targeting properties of {sup 99m}Tc-labeled humanized anti-Tac (HuTac) monoclonal antibody Fab fragments using two chemical approaches: 1) labeling with a renal secretion agent {sup 99m}Tc-mercaptoacetyltriglycine (MAG3) and 2) lowering its isoelectric point (pI) by acylation. HuTac Fab (3.3 mg/mL) was reacted with a trifluorophenyl ester (TFP) of {sup 99m}Tc-MAG3 alone or was additionally reacted with TFP-glycolate to reduce the pI. In Balb/c mice, {sup 99m}Tc-MAG3-Fab (pI>9.3) rapidly accumulated in the kidneys (177% injected dose [ID]/g at 15 min) and then gradually cleared out of the kidneys. In contrast, the glycolation (pI 4.6{approx}6.6) drastically reduced the renal uptake (31% ID/g) and also the whole-body retention (82% ID vs 101% for the nonglycolated) at 15 min, indicating that the glycolated {sup 99m}Tc-MAG3-Fab (pI 4.6{approx}6.6) was rapidly excreted. The glycolated remained in the blood longer than the nonglycolated (1.2% vs 0.3% ID/g at 360 min), but this effect was less drastic than the effect shown on the renal uptake. In nude mice bearing receptor-positive (ATAC4) tumors, the glycolated {sup 99m}Tc-MAG3-Fab increased the peak tumor uptake to 14.8% ID/g from 8.3% ID/g for {sup 99m}Tc-MAG3-Fab, whereas the glycolation resulted in a drastic reduction of the renal uptake at 15 min. We demonstrated that the renal clearance and the tumor targeting of Fab could be optimized by chemical modifications.

  3. Effects of Surface Modification of Nanodiamond Particles for Nucleation Enhancement during Its Film Growth by Microwave Plasma Jet Chemical Vapour Deposition Technique

    Directory of Open Access Journals (Sweden)

    Chii-Ruey Lin

    2014-01-01

    Full Text Available The seedings of the substrate with a suspension of nanodiamond particles (NDPs were widely used as nucleation seeds to enhance the growth of nanostructured diamond films. The formation of agglomerates in the suspension of NDPs, however, may have adverse impact on the initial growth period. Therefore, this paper was aimed at the surface modification of the NDPs to enhance the diamond nucleation for the growth of nanocrystalline diamond films which could be used in photovoltaic applications. Hydrogen plasma, thermal, and surfactant treatment techniques were employed to improve the dispersion characteristics of detonation nanodiamond particles in aqueous media. The seeding of silicon substrate was then carried out with an optimized spin-coating method. The results of both Fourier transform infrared spectroscopy and dynamic light scattering measurements demonstrated that plasma treated diamond nanoparticles possessed polar surface functional groups and attained high dispersion in methanol. The nanocrystalline diamond films deposited by microwave plasma jet chemical vapour deposition exhibited extremely fine grain and high smooth surfaces (~6.4 nm rms on the whole film. These results indeed open up a prospect of nanocrystalline diamond films in solar cell applications.

  4. 卡拉胶的生物活性及分子修饰研究进展%Research Progress on Biological Activity and Chemical Modification of Carrageenan

    Institute of Scientific and Technical Information of China (English)

    田秀芳; 李平

    2012-01-01

    Carrageenan,as a family of sulfated polysaccharides with unique structure,had many kinds of biological activity.However,its application in biomedicine field was limited because of large molecular weight.Research on the biological activity of carrageenan in antivirus,antitumor and anticoagulant were synopsis introduced,emphasizing to introduce the research progress on the chemical modification and derivatives of carrageenan.%卡拉胶作为一种结构独特的硫酸多糖,具有多种生物活性,但因分子量过大,使其在生物医药领域的应用受到限制。文章简要介绍了近年来有关卡拉胶抗病毒、抗肿瘤、抗凝血等生物活性的研究,进一步介绍了卡拉胶分子修饰及其衍生物生物活性的研究进展。

  5. Chemical modification of paclitaxel (Taxol) reduces P-glycoprotein interactions and increases permeation across the blood-brain barrier in vitro and in situ.

    Science.gov (United States)

    Rice, Antonie; Liu, Yanbin; Michaelis, Mary Lou; Himes, Richard H; Georg, Gunda I; Audus, Kenneth L

    2005-02-10

    The purpose of this work was to introduce a chemical modification into the paclitaxel (Taxol) structure to reduce interactions with the product of the multidrug resistant type 1 (MDR1) gene, P-glycoprotein (Pgp), resulting in improved blood-brain barrier (BBB) permeability. Specifically, a taxane analogue, Tx-67, with a succinate group added at the C10 position of Taxol, was synthesized and identified as such a candidate. In comparison studies, Tx-67 had no apparent interactions with Pgp, as demonstrated by the lack of enhanced uptake of rhodamine 123 by brain microvessel endothelial cells (BMECs) in the presence of the agent. By contrast, Taxol exposure substantially enhanced rhodamine 123 uptake by BMECs through inhibition of Pgp. The transport across BMEC monolayers was polarized for both Tx-67 and Taxol with permeation in the apical to basolateral direction greater for Tx-67 and substantially reduced for Taxol relative to basolateral to apical permeation. Taxol and cyclosporin A treatments also did not enhance Tx-67 permeation across BMEC monolayers. In an in situ rat brain perfusion study, Tx-67 was demonstrated to permeate across the BBB at a greater rate than Taxol. These results demonstrate that the Taxol analogue Tx-67 had a reduced interaction with Pgp and, as a consequence, enhanced permeation across the blood-brain barrier in vitro and in situ.

  6. Modification of chemical properties of cell walls by silicon and its role in regulation of the cell wall extensibility in oat leaves.

    Science.gov (United States)

    Hossain, Mohammad Talim; Soga, Kouichi; Wakabayashi, Kazuyuki; Kamisaka, Seiichiro; Fujii, Shuhei; Yamamoto, Ryoichi; Hoson, Takayuki

    2007-04-01

    Effects of silicon on the mechanical and chemical properties of cell walls in the second leaf of oat (Avena sativa L.) seedlings were investigated. The cell wall extensibility in the basal region of the second leaf was considerably higher than that in the middle and subapical regions. Externally applied silicon increased the cell wall extensibility in the basal region, but it did not affect the extensibility in the middle and subapical regions. The amounts of cell wall polysaccharides and phenolic compounds, such as diferulic acid (DFA) and ferulic acid (FA), per unit length were lower in the basal region than in the middle and subapical regions of the leaf, and silicon altered these amounts in the basal region. In this region, silicon decreased the amounts of matrix polymers and cellulose per unit length and of DFA and FA, both per unit length and unit matrix polymer content. Silicon treatment also lowered the activity of phenylalanine ammonia-lyase (PAL, EC 4.3.1.5) in the basal region. In contrast, the amount of silicon in cell walls increased in response to silicon treatment in three regions. These results suggest that in the basal region, silicon reduces the net wall mass and the formation of phenolic acid-mediated cross-linkages between wall polysaccharides. Such modifications of wall architecture may be responsible for the silicon-induced increase in the cell wall extensibility in oat leaves.

  7. Can Small Chemical Modifications of Natural Pan-inhibitors Modulate the Biological Selectivity? The Case of Curcumin Prenylated Derivatives Acting as HDAC or mPGES-1 Inhibitors.

    Science.gov (United States)

    Iranshahi, Mehrdad; Chini, Maria Giovanna; Masullo, Milena; Sahebkar, Amirhossein; Javidnia, Azita; Chitsazian Yazdi, Mahsa; Pergola, Carlo; Koeberle, Andreas; Werz, Oliver; Pizza, Cosimo; Terracciano, Stefania; Piacente, Sonia; Bifulco, Giuseppe

    2015-12-24

    Curcumin, or diferuloylmethane, a polyphenolic molecule isolated from the rhizome of Curcuma longa, is reported to modulate multiple molecular targets involved in cancer and inflammatory processes. On the basis of its pan-inhibitory characteristics, here we show that simple chemical modifications of the curcumin scaffold can regulate its biological selectivity. In particular, the curcumin scaffold was modified with three types of substituents at positions C-1, C-8, and/or C-8' [C5 (isopentenyl, 5-8), C10 (geranyl, 9-12), and C15 (farnesyl, 13, 14)] in order to make these molecules more selective than the parent compound toward two specific targets: histone deacetylase (HDAC) and microsomal prostaglandin E2 synthase-1 (mPGES-1). From combined in silico and in vitro analyses, three selective inhibitors by proper substitution at position 8 were revealed. Compound 13 has improved HDAC inhibitory activity and selectivity with respect to the parent compound, while 5 and 9 block the mPGES-1 enzyme. We hypothesize about the covalent interaction of curcumin, 5, and 9 with the mPGES-1 binding site.

  8. The role of acoustic screens in distribution of technogenic magnetic particles and chemical pollution in roadside soil

    Science.gov (United States)

    Wawer, Małgorzata; Magiera, Tadeusz; Szuszkiewicz, Marcin

    2015-04-01

    Roads constructed nowadays should by all means be functional for their motorized users but at the same time their effect on the environment ought to be limited to the minimum. Despite the existence of various methods for preventing from negative influence of roads on the environment, there is still lack of adequate techniques to monitor and reduce the spreading of roadside pollution in the air and soils. The aim of the study was to assess the influence of acoustic screens on spreading and deposition of solid pollutants deriving from car emissions, based on their quantitative and qualitative analysis. During this study, measurements of magnetic susceptibility and analyses of heavy metals as well as Pt and Rh contents in soil and plant samples (Taraxacum officinale, Plantago major, Parthenocissus quinquefolia) collected near different kinds of acoustic screens ("green walls", Plexiglass, sawdust concrete, steel panels and earth embankments) have been done. Previous investigations showed showed that most of traffic emission is deposited in the close vicinity of the roads (up to 10 m) and the level of contamination decreased with increasing distance from the road edge. However, the results of this project indicate that, in the area where the acoustic screens are located, this distribution is disturbed and the additional enrichment of heavy metals in soil about 10 - 15 m behind screens is observed. Spatial distribution of heavy metal contents in soil samples corresponds to its magnetic susceptibility values. High contents of Fe, Zn, Mn and Pb was observed next to acoustic screens made of sawdust concrete and steel panels. Additionally, concentration of Zn in soil samples collected close to these screens exceeded threshold value. Analyses of plants showed that the highest content of examined elements and highest values of magnetic susceptibility were recorded near road edge. What is more, samples of Parthenocissus quinquefolia collected at height 0.2 m were characterized

  9. Top Value Added Chemicals from Biomass - Volume I, Results of Screening for Potential Candidates from Sugars and Synthesis Gas

    Energy Technology Data Exchange (ETDEWEB)

    None

    2004-08-01

    This report identifies twelve building block chemicals that can be produced from sugars via biological or chemical conversions. The twelve building blocks can be subsequently converted to a number of high-value bio-based chemicals or materials. Building block chemicals, as considered for this analysis, are molecules with multiple functional groups that possess the potential to be transformed into new families of useful molecules. The twelve sugar-based building blocks are 1,4-diacids (succinic, fumaric and malic), 2,5-furan dicarboxylic acid, 3-hydroxy propionic acid, aspartic acid, glucaric acid, glutamic acid, itaconic acid, levulinic acid, 3-hydroxybutyrolactone, glycerol, sorbitol, and xylitol/arabinitol.

  10. CHEMICALS

    CERN Multimedia

    Medical Service

    2002-01-01

    It is reminded that all persons who use chemicals must inform CERN's Chemistry Service (TIS-GS-GC) and the CERN Medical Service (TIS-ME). Information concerning their toxicity or other hazards as well as the necessary individual and collective protection measures will be provided by these two services. Users must be in possession of a material safety data sheet (MSDS) for each chemical used. These can be obtained by one of several means : the manufacturer of the chemical (legally obliged to supply an MSDS for each chemical delivered) ; CERN's Chemistry Service of the General Safety Group of TIS ; for chemicals and gases available in the CERN Stores the MSDS has been made available via EDH either in pdf format or else via a link to the supplier's web site. Training courses in chemical safety are available for registration via HR-TD. CERN Medical Service : TIS-ME :73186 or service.medical@cern.ch Chemistry Service : TIS-GS-GC : 78546

  11. Surface chemical modification of nanocrystals

    Energy Technology Data Exchange (ETDEWEB)

    Helms, Brett Anthony; Milliron, Delia Jane; Rosen, Evelyn Louise; Buonsanti, Raffaella; Llordes, Anna

    2017-03-14

    Nanocrystals comprising organic ligands at surfaces of the plurality of nanocrystals are provided. The organic ligands are removed from the surfaces of the nanocrystals using a solution comprising a trialkyloxonium salt in a polar aprotic solvent. The removal of the organic ligands causes the nanocrystals to become naked nanocrystals with cationic surfaces.

  12. Structural and chemical modification of Fe-rich smectite associated with microbial Fe-respiration by psychrophilic bacteria in King George Island, West Antarctica

    Science.gov (United States)

    Jung, J.; Kim, J. Y.; Lim, H. S.; Lee, Y. K.; Kim, O. S.; Park, K.; Lee, J.; Yoon, H.; Kim, J. W.

    2015-12-01

    -fixation. Vivianite precipitation suggesting the reductive dissolution of nontronite were observed in 4 months enrichment samples at 4 ℃ and 15 ℃. The present study, therefore, indicates the feasibility of biological effects on chemical/structural modification in clay minerals in cold environment suggesting a new pathway of Fe-supply into the Antarctic Ocean.

  13. PROLIFERATION AS A KEY EVENT IN DEVELOPMENTAL TOXICITY: "CHEMICAL SCREENING IN HUMAN NEURAL STEM CELLS USING HIGH CONTENT IMAGING

    Science.gov (United States)

    New toxicity testing approaches will rely on in vitro assays to assess chemical effects at the cellular and molecular level. Cell proliferation is imperative to normal development, and chemical disruption of this process can be detrimental to the organism. As part of an effort to...

  14. High-throughput screening of chemical effects on steroidogenesis using H295R human adrenocortical carcinoma cells

    Science.gov (United States)

    Disruption of steroidogenesis by environmental chemicals can result in altered hormone levels causing adverse reproductive and developmental effects. A high-throughput assay using H295R human adrenocortical carcinoma cells was used to evaluate the effect of 2,060 chemical samples...

  15. Prioritizing Environmental Chemicals for Obesity and Diabetes Outcomes Research: A Screening Approach Using ToxCast High Throughput Data

    Science.gov (United States)

    Background: Diabetes and obesity are major threats to public health in the US and abroad. Understanding the role chemicals in our environment play in the development of these conditions is an emerging issue in environmental health, although identifying and prioritizing chemicals ...

  16. Top Value Added Chemicals From Biomass: I. Results of Screening for Potential Candidates from Sugars and Synthesis Gas

    Energy Technology Data Exchange (ETDEWEB)

    Werpy, Todd A.; Holladay, John E.; White, James F.

    2004-11-01

    This report identifies twelve building block chemicals that can be produced from sugars via biological or chemical conversions. The twelve building blocks can be subsequently converted to a number of high-value bio-based chemicals or materials. Building block chemicals, as considered for this analysis, are molecules with multiple functional groups that possess the potential to be transformed into new families of useful molecules. The twelve sugar-based building blocks are 1,4-diacids (succinic, fumaric and malic), 2,5-furan dicarboxylic acid, 3-hydroxy propionic acid, aspartic acid, glucaric acid, glutamic acid, itaconic acid, levulinic acid, 3-hydroxybutyrolactone, glycerol, sorbitol, and xylitol/arabinitol. In addition to building blocks, the report outlines the central technical barriers that are preventing the widespread use of biomass for products and chemicals.

  17. Validation of a qualitative screening method for pesticides in fruits and vegetables by gas chromatography quadrupole-time of flight mass spectrometry with atmospheric pressure chemical ionization

    Energy Technology Data Exchange (ETDEWEB)

    Portolés, T. [Research Institute for Pesticides and Water, University Jaume I, 12071 Castellón (Spain); RIKILT Institute of Food Safety, Wageningen University and Research Centre, Akkermaalsbos 2, 6708 WB Wageningen (Netherlands); Mol, J.G.J. [RIKILT Institute of Food Safety, Wageningen University and Research Centre, Akkermaalsbos 2, 6708 WB Wageningen (Netherlands); Sancho, J.V.; López, Francisco J. [Research Institute for Pesticides and Water, University Jaume I, 12071 Castellón (Spain); Hernández, F., E-mail: hernandf@uji.es [Research Institute for Pesticides and Water, University Jaume I, 12071 Castellón (Spain)

    2014-08-01

    Highlights: • Applicability of GC-(APCI)QTOF MS as new tool for wide-scope screening of pesticides in fruits and vegetables demonstrated. • Validation of screening method according to SANCO/12571/2013. • Detection of the pesticides based on the presence of M+·/MH+ in most cases. • Screening detection limit 0.01 mg kg{sup −1} for 77% of the pesticides investigated. • Successful identification at 0.01 mg kg{sup −1} for 70% of the pesticides/matrix combinations. - Abstract: A wide-scope screening method was developed for the detection of pesticides in fruit and vegetables. The method was based on gas chromatography coupled to a hybrid quadrupole time-of-flight mass spectrometer with an atmospheric pressure chemical ionization source (GC-(APCI)QTOF MS). A non-target acquisition was performed through two alternating scan events: one at low collision energy and another at a higher collision energy ramp (MS{sup E}). In this way, both protonated molecule and/or molecular ion together with fragment ions were obtained in a single run. Validation was performed according to SANCO/12571/2013 by analysing 20 samples (10 different commodities in duplicate), fortified with a test set of 132 pesticides at 0.01, 0.05 and 0.20 mg kg{sup −1}. For screening, the detection was based on one diagnostic ion (in most cases the protonated molecule). Overall, at the 0.01 mg kg{sup −1} level, 89% of the 2620 fortifications made were detected. The screening detection limit for individual pesticides was 0.01 mg kg{sup −1} for 77% of the pesticides investigated. The possibilities for identification according to the SANCO criteria, requiring two ions with a mass accuracy ≤±5 ppm and an ion-ratio deviation ≤±30%, were investigated. At the 0.01 mg kg{sup −1} level, identification was possible for 70% of the pesticides detected during screening. This increased to 87% and 93% at the 0.05 and 0.20 mg kg{sup −1} level, respectively. Insufficient sensitivity for the second

  18. QSAR model for human pregnane X receptor (PXR) binding: Screening of environmental chemicals and correlations with genotoxicity, endocrine disruption and teratogenicity

    Energy Technology Data Exchange (ETDEWEB)

    Dybdahl, Marianne, E-mail: mdyb@food.dtu.dk; Nikolov, Nikolai G.; Wedebye, Eva Bay; Jónsdóttir, Svava Ósk; Niemelä, Jay R.

    2012-08-01

    The pregnane X receptor (PXR) has a key role in regulating the metabolism and transport of structurally diverse endogenous and exogenous compounds. Activation of PXR has the potential to initiate adverse effects, causing drug–drug interactions, and perturbing normal physiological functions. Therefore, identification of PXR ligands would be valuable information for pharmaceutical and toxicological research. In the present study, we developed a quantitative structure–activity relationship (QSAR) model for the identification of PXR ligands using data based on a human PXR binding assay. A total of 631 molecules, representing a variety of chemical structures, constituted the training set of the model. Cross-validation of the model showed a sensitivity of 82%, a specificity of 85%, and a concordance of 84%. The developed model provided knowledge about molecular descriptors that may influence the binding of molecules to PXR. The model was used to screen a large inventory of environmental chemicals, of which 47% was found to be within domain of the model. Approximately 35% of the chemicals within domain were predicted to be PXR ligands. The predicted PXR ligands were found to be overrepresented among chemicals predicted to cause adverse effects, such as genotoxicity, teratogenicity, estrogen receptor activation and androgen receptor antagonism compared to chemicals not causing these effects. The developed model may be useful as a tool for predicting potential PXR ligands and for providing mechanistic information of toxic effects of chemicals. -- Highlights: ► Global QSAR model for the identification of PXR ligands was developed. ► Molecular descriptors that may influence PXR binding were identified. ► 35% of a large set of environmental chemicals were predicted to be PXR ligands. ► Predicted PXR binding was associated with various adverse effects.

  19. Acanthocephalan fish parasites (Rhadinorhynchidae Lühe, 1912) as potential biomarkers: Molecular-chemical screening by pyrolysis-field ionization mass spectrometry

    Science.gov (United States)

    Kleinertz, S.; Eckhardt, K.-U.; Theisen, S.; Palm, H. W.; Leinweber, P.

    2016-07-01

    The present study represents the first molecular-chemical screening by pyrolysis-field ionization mass spectrometry applied on fish parasites. A total of 71 fishes from Balinese fish markets, 36 Auxis rochei (Risso, 1810) and 35 A. thazard (Lacepède, 1800), were studied for their acanthocephalan parasites. This is the first record of Rhadinorhynchus zhukovi in Balinese waters, Indonesia, and we describe for the first time A. rochei and A. thazard as R. zhukovi hosts. Using this method, small scale variations within the chemical compounds of acanthocephalans could be detected. Using this methodology it will be possible to generate additional, pollutant specific information from aquatic habitats in future with the potential of a new bioindicator application for parasite/host origin and/or environmental pollution.

  20. A genome-wide screen in human embryonic stem cells reveals novel sites of allele-specific histone modification associated with known disease loci

    LENUS (Irish Health Repository)

    Prendergast, James G D

    2012-05-19

    AbstractBackgroundChromatin structure at a given site can differ between chromosome copies in a cell, and such imbalances in chromatin structure have been shown to be important in understanding the molecular mechanisms controlling several disease loci. Human genetic variation, DNA methylation, and disease have been intensely studied, uncovering many sites of allele-specific DNA methylation (ASM). However, little is known about the genome-wide occurrence of sites of allele-specific histone modification (ASHM) and their relationship to human disease. The aim of this study was to investigate the extent and characteristics of sites of ASHM in human embryonic stem cells (hESCs).ResultsUsing a statistically rigorous protocol, we investigated the genomic distribution of ASHM in hESCs, and their relationship to sites of allele-specific expression (ASE) and DNA methylation. We found that, although they were rare, sites of ASHM were substantially enriched at loci displaying ASE. Many were also found at known imprinted regions, hence sites of ASHM are likely to be better markers of imprinted regions than sites of ASM. We also found that sites of ASHM and ASE in hESCs colocalize at risk loci for developmental syndromes mediated by deletions, providing insights into the etiology of these disorders.ConclusionThese results demonstrate the potential importance of ASHM patterns in the interpretation of disease loci, and the protocol described provides a basis for similar studies of ASHM in other cell types to further our understanding of human disease susceptibility.

  1. Structural and Chemical Modification of Fe-Rich Smectite Associated with Microbial Fe-Respiration By Psychrophilic Bacteria in King George Island, West Antarctica

    Science.gov (United States)

    Jung, J.; Kim, J.; Lim, H. S.; Yoon, H.; Lee, Y. K.; Park, K.; Lee, J.; Kim, J. W.

    2014-12-01

    Surface soil samples were collected from Antarctic exploration (2010/2011, 2011/2012) at Barton Peninsula, King George Island, West Antarctica to determine the feasible biological alteration of clay minerals in Antarctica where the physical weathering is considered to be a major process. Seven areas (1226-1, 1226-2, 0101-4, 0105-1, 0105-2, 0107-2, 0107-3) from the coast toward the inland were investigated. The duration of exposure of soil samples to the air depending on the retraction of ice to the inland may affect the microbial activity resulting in the biogeochemical mineral alteration. The multiline of techniques for example, X-ray diffraction (XRD), Scanning Electron Microscope (SEM), wet chemistry analysis including the extent of Fe(III) reduction, and batch experiments of microbe-mineral interaction under the low temperature that mimics the Antarctic condition to understand the mechanism of biogeochemical alteration of clay minerals. Clay minerals of smectite, mica, chlorite and kaolinite were detected in the XRD profiles. The variation of relative amount of clay minerals in the regions indicated that the physical/biological alteration might be different depending on the duration of ice retraction. From the batch experiment using Nontronite (NAu-1), moreover, we confirm that Psychrophilic bacteria (Shewanella sp. isolated from King George Island) reduce structural Fe(III) of clay mineral, and occur structural change of smectite at low temperature (4℃ and 15℃). The present study, therefore, would present the feasibility of biological effects on chemical modification through the structural changes in clay mineral in cold environment and suggest a new pathway of Fe-supply into the Antarctic Ocean.

  2. 水飞蓟宾及其类似物的化学修饰研究进展%Advances in Chemical Modification of Silybin and Its Analogues

    Institute of Scientific and Technical Information of China (English)

    刘伟; 余燕影; 曹树稳

    2012-01-01

    On the basis of flavonoid lead compounds with biological activity,studying the relationship between structures and bioavailability and modifying their structures is an important means of innovation of new drugs. Silybum marianum ( L. ) Gaertn. Has been used for more than 2000 years to treat liver and gallbladder disorders. Silybin, derived from the milk thistle plant, has received considerable attention due to its hepatoprotective, anti-inflammatory and anticancer effects,however,the bioavailability and therapeutic efficiency of silybin is rather limited by its very low solubility. To solve this problem, silybin is modified or altered via various chemical and physical methods by domestic and foreign scholars,and have obtained a certain achievement. In this paper,the chemical modification of silybin and its analogues in recent years are reviewed.%以天然黄酮类化合物为活性先导物,研究其化学结构与生物活性的关系,进而进行化学修饰研究,是目前创新药物的一条重要思路.药用植物水飞蓟用来治疗肝胆疾病已有2000多年的历史,水飞蓟宾作为水飞蓟素的主要活性成分具有保肝、抗炎和抗癌等活性而备受人们关注,但由于水飞蓟宾极低的溶解性极大地限制了其生物利用度.为此,国内外学者通过化学和物理等方法对其进行修饰和改造,并取得了一定的成果.本文就近10年来水飞蓟宾及其类似物的化学修饰研究进行综述.

  3. Genome-wide Screening of Regulators of Catalase Expression: ROLE OF A TRANSCRIPTION COMPLEX AND HISTONE AND tRNA MODIFICATION COMPLEXES ON ADAPTATION TO STRESS.

    Science.gov (United States)

    García, Patricia; Encinar Del Dedo, Javier; Ayté, José; Hidalgo, Elena

    2016-01-01

    In response to environmental cues, the mitogen-activated protein kinase Sty1-driven signaling cascade activates hundreds of genes to induce a robust anti-stress cellular response in fission yeast. Thus, upon stress imposition Sty1 transiently accumulates in the nucleus where it up-regulates transcription through the Atf1 transcription factor. Several regulators of transcription and translation have been identified as important to mount an integral response to oxidative stress, such as the Spt-Ada-Gcn5-acetyl transferase or Elongator complexes, respectively. With the aim of identifying new regulators of this massive gene expression program, we have used a GFP-based protein reporter and screened a fission yeast deletion collection using flow cytometry. We find that the levels of catalase fused to GFP, both before and after a threat of peroxides, are altered in hundreds of strains lacking components of chromatin modifiers, transcription complexes, and modulators of translation. Thus, the transcription elongation complex Paf1, the histone methylase Set1-COMPASS, and the translation-related Trm112 dimers are all involved in full expression of Ctt1-GFP and in wild-type tolerance to peroxides.

  4. Direct probe atmospheric pressure photoionization/atmospheric pressure chemical ionization high-resolution mass spectrometry for fast screening of flame retardants and plasticizers in products and waste.

    Science.gov (United States)

    Ballesteros-Gómez, A; Brandsma, S H; de Boer, J; Leonards, P E G

    2014-04-01

    In this study, we develop fast screening methods for flame retardants and plasticizers in products and waste based on direct probe (DP) atmospheric pressure photoionization (APPI) and atmospheric pressure chemical ionization (APCI) coupled to a high-resolution (HR) time-of-flight mass spectrometer. DP-APPI is reported for the first time in this study, and DP-APCI that has been scarcely exploited is optimized for comparison. DP-APPI was more selective than DP-APCI and also more sensitive for the most hydrophobic compounds. No sample treatment was necessary, and only a minimal amount of sample (few milligrams) was used for analysis that was performed within a few minutes. Both methods were applied to the analysis of plastic products, electronic waste, and car interiors. Polybrominated diphenylethers, new brominated flame retardants, and organophosphorus flame retardants were present in most of the samples. The combination of DP with HR mass spectra and data processing based on mass accuracy and isotopic patterns allowed the unambiguous identification of chemicals at low levels of about 0.025 % (w/w). Under untargeted screening, resorcinol bis(biphenylphosphate) and bisphenol A bis(bisphenylphosphate) were identified in many of the consumer products of which literature data are still very limited.

  5. An integrated one-step system to extract, analyze and annotate all relevant information from image-based cell screening of chemical libraries.

    Science.gov (United States)

    Rabal, Obdulia; Link, Wolfgang; Serelde, Beatriz G; Bischoff, James R; Oyarzabal, Julen

    2010-04-01

    Here we report the development and validation of a complete solution to manage and analyze the data produced by image-based phenotypic screening campaigns of small-molecule libraries. In one step initial crude images are analyzed for multiple cytological features, statistical analysis is performed and molecules that produce the desired phenotypic profile are identified. A naïve Bayes classifier, integrating chemical and phenotypic spaces, is built and utilized during the process to assess those images initially classified as "fuzzy"-an automated iterative feedback tuning. Simultaneously, all this information is directly annotated in a relational database containing the chemical data. This novel fully automated method was validated by conducting a re-analysis of results from a high-content screening campaign involving 33 992 molecules used to identify inhibitors of the PI3K/Akt signaling pathway. Ninety-two percent of confirmed hits identified by the conventional multistep analysis method were identified using this integrated one-step system as well as 40 new hits, 14.9% of the total, originally false negatives. Ninety-six percent of true negatives were properly recognized too. A web-based access to the database, with customizable data retrieval and visualization tools, facilitates the posterior analysis of annotated cytological features which allows identification of additional phenotypic profiles; thus, further analysis of original crude images is not required.

  6. A chemical genetic screen uncovers a small molecule enhancer of the N-acylethanolamine degrading enzyme, fatty acid amide hydrolase, in Arabidopsis

    Science.gov (United States)

    Khan, Bibi Rafeiza; Faure, Lionel; Chapman, Kent D.; Blancaflor, Elison B.

    2017-01-01

    N-Acylethanolamines (NAEs) are a group of fatty acid amides that play signaling roles in diverse physiological processes in eukaryotes. Fatty acid amide hydrolase (FAAH) degrades NAE into ethanolamine and free fatty acid to terminate its signaling function. In animals, chemical inhibitors of FAAH have been used for therapeutic treatment of pain and as tools to probe deeper into biochemical properties of FAAH. In a chemical genetic screen for small molecules that dampened the inhibitory effect of N-lauroylethanolamine (NAE 12:0) on Arabidopsis thaliana seedling growth, we identified 6-(2-methoxyphenyl)-1,3-dimethyl-5-phenyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3 H,6 H)-dione (or MDPD). MDPD alleviated the growth inhibitory effects of NAE 12:0, in part by enhancing the enzymatic activity of Arabidopsis FAAH (AtFAAH). In vitro, biochemical assays showed that MDPD enhanced the apparent Vmax of AtFAAH but did not alter the affinity of AtFAAH for its NAE substrates. Structural analogs of MDPD did not affect AtFAAH activity or dampen the inhibitory effect of NAE 12:0 on seedling growth indicating that MDPD is a specific synthetic chemical activator of AtFAAH. Collectively, our study demonstrates the feasibility of using an unbiased chemical genetic approach to identify new pharmacological tools for manipulating FAAH- and NAE-mediated physiological processes in plants. PMID:28112243

  7. Validation of a qualitative screening method for pesticides in fruits and vegetables by gas chromatography quadrupole-time of flight mass spectrometry with atmospheric pressure chemical ionization.

    Science.gov (United States)

    Portolés, T; Mol, J G J; Sancho, J V; López, Francisco J; Hernández, F

    2014-08-01

    A wide-scope screening method was developed for the detection of pesticides in fruit and vegetables. The method was based on gas chromatography coupled to a hybrid quadrupole time-of-flight mass spectrometer with an atmospheric pressure chemical ionization source (GC-(APCI)QTOF MS). A non-target acquisition was performed through two alternating scan events: one at low collision energy and another at a higher collision energy ramp (MS(E)). In this way, both protonated molecule and/or molecular ion together with fragment ions were obtained in a single run. Validation was performed according to SANCO/12571/2013 by analysing 20 samples (10 different commodities in duplicate), fortified with a test set of 132 pesticides at 0.01, 0.05 and 0.20mg kg(-1). For screening, the detection was based on one diagnostic ion (in most cases the protonated molecule). Overall, at the 0.01mg kg(-1) level, 89% of the 2620 fortifications made were detected. The screening detection limit for individual pesticides was 0.01mg kg(-1) for 77% of the pesticides investigated. The possibilities for identification according to the SANCO criteria, requiring two ions with a mass accuracy ≤±5ppm and an ion-ratio deviation ≤±30%, were investigated. At the 0.01mg kg(-1) level, identification was possible for 70% of the pesticides detected during screening. This increased to 87% and 93% at the 0.05 and 0.20mg kg(-1) level, respectively. Insufficient sensitivity for the second ion was the main reason for the inability to identify detected pesticides, followed by deviations in mass accuracy and ion ratios.

  8. Role of ADME characteristics in drug discovery and their in silico evaluation: in silico screening of chemicals for their metabolic stability.

    Science.gov (United States)

    Gombar, Vijay K; Silver, Ivin S; Zhao, Zhiyang

    2003-01-01

    developing a successful in silico screen. The process is exemplified by our efforts in developing one such screen for predicting metabolic stability of chemicals in a human S9 liver homogenate assay. A real-life use of this in silico screen in a variety of discovery projects at GlaxoSmithKline is presented, highlighting successes and limitations of such applications. Finally, we project some capabilities of in silico ADME tools for greater impact and contribution to successful, efficient drug discovery.

  9. Computational toxicology as implemented by the U.S. EPA: providing high throughput decision support tools for screening and assessing chemical exposure, hazard and risk.

    Science.gov (United States)

    Kavlock, Robert; Dix, David

    2010-02-01

    Computational toxicology is the application of mathematical and computer models to help assess chemical hazards and risks to human health and the environment. Supported by advances in informatics, high-throughput screening (HTS) technologies, and systems biology, the U.S. Environmental Protection Agency EPA is developing robust and flexible computational tools that can be applied to the thousands of chemicals in commerce, and contaminant mixtures found in air, water, and hazardous-waste sites. The Office of Research and Development (ORD) Computational Toxicology Research Program (CTRP) is composed of three main elements. The largest component is the National Center for Computational Toxicology (NCCT), which was established in 2005 to coordinate research on chemical screening and prioritization, informatics, and systems modeling. The second element consists of related activities in the National Health and Environmental Effects Research Laboratory (NHEERL) and the National Exposure Research Laboratory (NERL). The third and final component consists of academic centers working on various aspects of computational toxicology and funded by the U.S. EPA Science to Achieve Results (STAR) program. Together these elements form the key components in the implementation of both the initial strategy, A Framework for a Computational Toxicology Research Program (U.S. EPA, 2003), and the newly released The U.S. Environmental Protection Agency's Strategic Plan for Evaluating the Toxicity of Chemicals (U.S. EPA, 2009a). Key intramural projects of the CTRP include digitizing legacy toxicity testing information toxicity reference database (ToxRefDB), predicting toxicity (ToxCast) and exposure (ExpoCast), and creating virtual liver (v-Liver) and virtual embryo (v-Embryo) systems models. U.S. EPA-funded STAR centers are also providing bioinformatics, computational toxicology data and models, and developmental toxicity data and models. The models and underlying data are being made publicly

  10. Risk-based high-throughput chemical screening and prioritization using exposure models and in vitro bioactivity assays

    DEFF Research Database (Denmark)

    Shin, Hyeong-Moo; Ernstoff, Alexi; Arnot, Jon;

    2015-01-01

    . Bioactivity quotients (BQs) are calculated as iR/OED to obtain estimates of potential impact associated with each relevant use scenario. Of the 180 chemicals considered, 38 had maximum iRs exceeding minimum OEDs (i.e., BQs > 1). For most of these compounds, exposures are associated with direct intake, food...... with use scenario-specific estimates of chemical quantity to calculate daily intake rates (iR; mg/kg/day). These intake rates are compared to oral equivalent doses (OED; mg/kg/day), calculated from a suite of ToxCast in vitro bioactivity assays using in vitro-to-in vivo extrapolation and reverse dosimetry...

  11. Functionalised Polymers by Surface Modification

    Institute of Scientific and Technical Information of China (English)

    Jon-Paul Griffiths; M. G. Moloney

    2005-01-01

    @@ 1Introduction Surface-active polymers are of substantial importance in many diverse aspects of modern technology, with applications ranging from solid phase chemical synthesis related to drug discovery and chemical catalysis to biocompatible/bioactive medical implants and prostheses, and to surface-modified fabrics. Whilst there are a number of existing physical (e. g. corona or plasma discharge, ion beam irradiation[1] ) and chemical (e. g.silanisation, oxidation, chlorination, acylation and quaternisation[2-4]) methods for the surface modification of polymers, the frequent requirement for significant infrastructure, harsh reaction conditions, and limitation to specific polymer types (e. g. polybutadiene[5] ), which must possess suitable chemical functionality capable of direct modification, led us to consider alternative chemical methods. Desirable was an alternative that would be amenable to a large range of polymers, permitting direct chemical modification under mild conditions and using inexpensive reagents.

  12. Phenotype-based high-content chemical library screening identifies statins as inhibitors of in vivo lymphangiogenesis.

    Science.gov (United States)

    Schulz, Martin Michael Peter; Reisen, Felix; Zgraggen, Silvana; Fischer, Stephanie; Yuen, Don; Kang, Gyeong Jin; Chen, Lu; Schneider, Gisbert; Detmar, Michael

    2012-10-02

    Lymphangiogenesis plays an important role in promoting cancer metastasis to sentinel lymph nodes and beyond and also promotes organ transplant rejection. We used human lymphatic endothelial cells to establish a reliable three-dimensional lymphangiogenic sprouting assay with automated image acquisition and analysis for inhibitor screening. This high-content phenotype-based assay quantifies sprouts by automated fluorescence microscopy and newly developed analysis software. We identified signaling pathways involved in lymphangiogenic sprouting by screening the Library of Pharmacologically Active Compounds (LOPAC)(1280) collection of pharmacologically relevant compounds. Hit characterization revealed that mitogen-activated protein kinase kinase (MEK) 1/2 inhibitors substantially block lymphangiogenesis in vitro and in vivo. Importantly, the drug class of statins, for the first time, emerged as potent inhibitors of lymphangiogenic sprouting in vitro and of corneal and cutaneous lymphangiogenesis in vivo. This effect was mediated by inhibition of the 3-hydroxy-3-methylglutaryl-coenzyme A (HMG-CoA) reductase and subsequently the isoprenylation of Rac1. Supplementation with the enzymatic products of HMG-CoA reductase functionally rescued lymphangiogenic sprouting and the recruitment of Rac1 to the plasma membrane.

  13. Chemical screening identifies ROCK as a target for recovering mitochondrial function in Hutchinson-Gilford progeria syndrome.

    Science.gov (United States)

    Kang, Hyun Tae; Park, Joon Tae; Choi, Kobong; Choi, Hyo Jei Claudia; Jung, Chul Won; Kim, Gyu Ree; Lee, Young-Sam; Park, Sang Chul

    2017-03-19

    Hutchinson-Gilford progeria syndrome (HGPS) constitutes a genetic disease wherein an aging phenotype manifests in childhood. Recent studies indicate that reactive oxygen species (ROS) play important roles in HGPS phenotype progression. Thus, pharmacological reduction in ROS levels has been proposed as a potentially effective treatment for patient with this disorder. In this study, we performed high-throughput screening to find compounds that could reduce ROS levels in HGPS fibroblasts and identified rho-associated protein kinase (ROCK) inhibitor (Y-27632) as an effective agent. To elucidate the underlying mechanism of ROCK in regulating ROS levels, we performed a yeast two-hybrid screen and discovered that ROCK1 interacts with Rac1b. ROCK activation phosphorylated Rac1b at Ser71 and increased ROS levels by facilitating the interaction between Rac1b and cytochrome c. Conversely, ROCK inactivation with Y-27632 abolished their interaction, concomitant with ROS reduction. Additionally, ROCK activation resulted in mitochondrial dysfunction, whereas ROCK inactivation with Y-27632 induced the recovery of mitochondrial function. Furthermore, a reduction in the frequency of abnormal nuclear morphology and DNA double-strand breaks was observed along with decreased ROS levels. Thus, our study reveals a novel mechanism through which alleviation of the HGPS phenotype is mediated by the recovery of mitochondrial function upon ROCK inactivation.

  14. Comprehensive predictions of target proteins based on protein-chemical interaction using virtual screening and experimental verifications

    Directory of Open Access Journals (Sweden)

    Kobayashi Hiroki

    2012-04-01

    Full Text Available Abstract Background Identification of the target proteins of bioactive compounds is critical for elucidating the mode of action; however, target identification has been difficult in general, mostly due to the low sensitivity of detection using affinity chromatography followed by CBB staining and MS/MS analysis. Results We applied our protocol of predicting target proteins combining in silico screening and experimental verification for incednine, which inhibits the anti-apoptotic function of Bcl-xL by an unknown mechanism. One hundred eighty-two target protein candidates were computationally predicted to bind to incednine by the statistical prediction method, and the predictions were verified by in vitro binding of incednine to seven proteins, whose expression can be confirmed in our cell system. As a result, 40% accuracy of the computational predictions was achieved successfully, and we newly found 3 incednine-binding proteins. Conclusions This study revealed that our proposed protocol of predicting target protein combining in silico screening and experimental verification is useful, and provides new insight into a strategy for identifying target proteins of small molecules.

  15. Effect of thermal and chemical modifications on the mechanical and release properties of paracetamol tablet formulations containing corn, cassava and sweet potato starches as filler-binders

    Directory of Open Access Journals (Sweden)

    Mariam Vbamiunomhene Lawal

    2015-07-01

    Conclusions: Modification of the experimental starches improved the mechanical and release properties of directly compressed paracetamol tablet formulations. Thus, they can be developed for use as pharmaceutical excipients in specific formulations.

  16. Profiling Environmental Chemicals for Activity in the Antioxidant Response Element Signaling Pathway Using a High-Throughput Screening Approach

    Science.gov (United States)

    1 ABSTRACT 2 3 BACKGROUND: Oxidative stress has been implicated in the pathogenesis of a variety 4 of diseases ranging from cancer to neurodegeneration, highlighti.ng the need to identify 5 chemicals that can induce this effect. The antioxidant response element (ARE)...

  17. A Global Genomic Screening Strategy Reveals Genetic and Chemical Activators ofPeroxisome Proliferator-Activated Receptor alpha (PPARalpha)

    Science.gov (United States)

    A comprehensive survey of chemical, diet and genetic perturbations that activate PPARalpha in the mouse liver has not been carried out but would be useful to identify the factors that may contribute to PPARalpha-dependent liver tumors. A gene signature dependent on PPARalpha ac...

  18. Chemical modification of PDMS surface without impacting the viscoelasticity: Model systems for a better understanding of elastomer/elastomer adhesion and friction

    OpenAIRE

    DIRANY, Mohammed; DIES, Laëtitia; Restagno, Frédéric; Léger, Liliane; Poulard, Christophe; MIQUELARD-GARNIER, Guillaume

    2015-01-01

    The influence of both viscoelastic and interfacial parameters on the surface properties of elastomers is difficult to study. Here, we describe a simple route to achieve surface modification of PDMS without impacting the viscoelastic properties of the bulk. PEG modified PDMS surfaces were synthesized by two step surface modification based on hydrosilylation. The covalent grafting of PEG on the surface has been evidenced by AFM and ATR-FTIR, and its effect on the hydrophilicity characterized by...

  19. Screening of nanoparticle embryotoxicity using embryonic stem cells.

    Science.gov (United States)

    Campagnolo, Luisa; Fenoglio, Ivana; Massimiani, Micol; Magrini, Andrea; Pietroiusti, Antonio

    2013-01-01

    Due to the increasing use of engineered nanoparticles in many consumer products, rapid and economic tests for evaluating possible adverse effects on human health are urgently needed. In the present chapter the use of mouse embryonic stem cells as a valuable tool to in vitro screen nanoparticle toxicity on embryonic tissues is described. This in vitro method is a modification of the embryonic stem cell test, which has been widely used to screen soluble chemical compounds for their embryotoxic potential. The test offers an alternative to animal experimentation, reducing experimental costs and ethical issues.

  20. Canine toys and training devices as sources of exposure to phthalates and bisphenol A: quantitation of chemicals in leachate and in vitro screening for endocrine activity.

    Science.gov (United States)

    Wooten, Kimberly J; Smith, Philip N

    2013-11-01

    Chewing and mouthing behaviors exhibited by pet dogs are likely to lead to oral exposures to a variety of environmental chemicals. Products intended for chewing and mouthing uses include toys and training devices that are often made of plastics. The goal of the current study was to determine if a subset of phthalates and bisphenol A (BPA), endocrine disrupting chemicals commonly found in plastics, leach out of dog toys and training devices (bumpers) into synthetic canine saliva. In vitro assays were used to screen leachates for endocrine activity. Bumper leachates were dominated by di-2-ethylhexyl phthalate (DEHP) and BPA, with concentrations reaching low μg mL(-1) following short immersions in synthetic saliva. Simulated chewing of bumpers during immersion in synthetic saliva increased concentrations of phthalates and BPA as compared to new bumpers, while outdoor storage had variable effects on concentrations (increased DEHP; decreased BPA). Toys leached substantially lower concentrations of phthalates and BPA, with the exception of one toy which leached considerable amounts of diethyl phthalate. In vitro assays indicated anti-androgenic activity of bumper leachates, and estrogenic activity of both bumper and toy leachates. These results confirm that toys and training devices are potential sources of exposure to endocrine disrupting chemicals in pet dogs.

  1. Human Pluripotent Stem Cell Based Developmental Toxicity Assays for Chemical Safety Screening and Systems Biology Data Generation.

    Science.gov (United States)

    Shinde, Vaibhav; Klima, Stefanie; Sureshkumar, Perumal Srinivasan; Meganathan, Kesavan; Jagtap, Smita; Rempel, Eugen; Rahnenführer, Jörg; Hengstler, Jan Georg; Waldmann, Tanja; Hescheler, Jürgen; Leist, Marcel; Sachinidis, Agapios

    2015-06-17

    Efficient protocols to differentiate human pluripotent stem cells to various tissues in combination with -omics technologies opened up new horizons for in vitro toxicity testing of potential drugs. To provide a solid scientific basis for such assays, it will be important to gain quantitative information on the time course of development and on the underlying regulatory mechanisms by systems biology approaches. Two assays have therefore been tuned here for these requirements. In the UKK test system, human embryonic stem cells (hESC) (or other pluripotent cells) are left to spontaneously differentiate for 14 days in embryoid bodies, to allow generation of cells of all three germ layers. This system recapitulates key steps of early human embryonic development, and it can predict human-specific early embryonic toxicity/teratogenicity, if cells are exposed to chemicals during differentiation. The UKN1 test system is based on hESC differentiating to a population of neuroectodermal progenitor (NEP) cells for 6 days. This system recapitulates early neural development and predicts early developmental neurotoxicity and epigenetic changes triggered by chemicals. Both systems, in combination with transcriptome microarray studies, are suitable for identifying toxicity biomarkers. Moreover, they may be used in combination to generate input data for systems biology analysis. These test systems have advantages over the traditional toxicological studies requiring large amounts of animals. The test systems may contribute to a reduction of the costs for drug development and chemical safety evaluation. Their combination sheds light especially on compounds that may influence neurodevelopment specifically.

  2. Ubiquitin modifications

    OpenAIRE

    Swatek, Kirby N.; Komander, David

    2016-01-01

    Protein ubiquitination is a dynamic multifaceted post-translational modification involved in nearly all aspects of eukaryotic biology. Once attached to a substrate, the 76-amino acid protein ubiquitin is subjected to further modifications, creating a multitude of distinct signals with distinct cellular outcomes, referred to as the 'ubiquitin code'. Ubiquitin can be ubiquitinated on seven lysine (Lys) residues or on the N-terminus, leading to polyubiquitin chains that can encompass complex top...

  3. Developing and validating predictive decision tree models from mining chemical structural fingerprints and high–throughput screening data in PubChem

    Directory of Open Access Journals (Sweden)

    Bryant Stephen H

    2008-09-01

    Full Text Available Abstract Background Recent advances in high-throughput screening (HTS techniques and readily available compound libraries generated using combinatorial chemistry or derived from natural products enable the testing of millions of compounds in a matter of days. Due to the amount of information produced by HTS assays, it is a very challenging task to mine the HTS data for potential interest in drug development research. Computational approaches for the analysis of HTS results face great challenges due to the large quantity of information and significant amounts of erroneous data produced. Results In this study, Decision Trees (DT based models were developed to discriminate compound bioactivities by using their chemical structure fingerprints provided in the PubChem system http://pubchem.ncbi.nlm.nih.gov. The DT models were examined for filtering biological activity data contained in four assays deposited in the PubChem Bioassay Database including assays tested for 5HT1a agonists, antagonists, and HIV-1 RT-RNase H inhibitors. The 10-fold Cross Validation (CV sensitivity, specificity and Matthews Correlation Coefficient (MCC for the models are 57.2~80.5%, 97.3~99.0%, 0.4~0.5 respectively. A further evaluation was also performed for DT models built for two independent bioassays, where inhibitors for the same HIV RNase target were screened using different compound libraries, this experiment yields enrichment factor of 4.4 and 9.7. Conclusion Our results suggest that the designed DT models can be used as a virtual screening technique as well as a complement to traditional approaches for hits selection.

  4. Chemical inducible promoter used to obtain transgenic plants with a silent marker and organisms and cells and methods of using same for screening for mutations

    Energy Technology Data Exchange (ETDEWEB)

    Zuo, Jianru (New York, NY); Chua, Nam-Hai (Scarsdale, NY)

    2007-06-12

    Disclosed is a chemically inducible promoter for transforming plants or plant cells with genes which are regulatable by adding the plants or cells to a medium containing an inducer or by removing them from such medium. The promoter is inducible by a glucocorticoid, estrogen or inducer not endogenous to plants. Such promoters may be used with any plant genes that can promote shoot regeneration and development to induce shoot formation in the presence of a glucocorticoid, estrogen or inducer. The promoter may be used with antibiotic or herbicide resistance genes or other genes which are regulatable by the presence or absence of a given inducer. Also presented are organisms or cells comprising a gene wherein the natural promoter of the gene is disrupted and the gene is placed under the control of a transgenic inducible promoter. These organisms and cells and their progeny are useful for screening for conditional gain of function and loss of function mutations.

  5. New natural products isolated from Metarhizium robertsii ARSEF 23 by chemical screening and identification of the gene cluster through engineered biosynthesis in Aspergillus nidulans A1145.

    Science.gov (United States)

    Kato, Hiroki; Tsunematsu, Yuta; Yamamoto, Tsuyoshi; Namiki, Takuya; Kishimoto, Shinji; Noguchi, Hiroshi; Watanabe, Kenji

    2016-07-01

    To rapidly identify novel natural products and their associated biosynthetic genes from underutilized and genetically difficult-to-manipulate microbes, we developed a method that uses (1) chemical screening to isolate novel microbial secondary metabolites, (2) bioinformatic analyses to identify a potential biosynthetic gene cluster and (3) heterologous expression of the genes in a convenient host to confirm the identity of the gene cluster and the proposed biosynthetic mechanism. The chemical screen was achieved by searching known natural product databases with data from liquid chromatographic and high-resolution mass spectrometric analyses collected on the extract from a target microbe culture. Using this method, we were able to isolate two new meroterpenes, subglutinols C (1) and D (2), from an entomopathogenic filamentous fungus Metarhizium robertsii ARSEF 23. Bioinformatics analysis of the genome allowed us to identify a gene cluster likely to be responsible for the formation of subglutinols. Heterologous expression of three genes from the gene cluster encoding a polyketide synthase, a prenyltransferase and a geranylgeranyl pyrophosphate synthase in Aspergillus nidulans A1145 afforded an α-pyrone-fused uncyclized diterpene, the expected intermediate of the subglutinol biosynthesis, thereby confirming the gene cluster to be responsible for the subglutinol biosynthesis. These results indicate the usefulness of our methodology in isolating new natural products and identifying their associated biosynthetic gene cluster from microbes that are not amenable to genetic manipulation. Our method should facilitate the natural product discovery efforts by expediting the identification of new secondary metabolites and their associated biosynthetic genes from a wider source of microbes.

  6. Evaluation of an hPXR reporter gene assay for the detection of aquatic emerging pollutants: screening of chemicals and application to water samples

    Energy Technology Data Exchange (ETDEWEB)

    Creusot, Nicolas; Kinani, Said; Maillot-Marechal, Emmanuelle; Porcher, Jean-Marc; Ait-Aissa, Selim [Unite Ecotoxicologie, INERIS, Verneuil-en-Halatte (France); Balaguer, Patrick [IRCM-UM1-CRLC Val d' Aurelle, INSERM U896, Montpellier (France); Tapie, Nathalie; LeMenach, Karyn; Budzinski, Helene [ISM/LPTC-UMR 5255 CNRS Universite Bordeaux 1, Talence (France)

    2010-01-15

    Many environmental endocrine-disrupting compounds act as ligands for nuclear receptors. Among these receptors, the human pregnane X receptor (hPXR) is well described as a xenobiotic sensor to various classes of chemicals, including pharmaceuticals, pesticides, and steroids. To assess the potential use of PXR as a sensor for aquatic emerging pollutants, we employed an in vitro reporter gene assay (HG5LN-hPXR cells) to screen a panel of environmental chemicals and to assess PXR-active chemicals in (waste) water samples. Of the 57 compounds tested, 37 were active in the bioassay and 10 were identified as new PXR agonists: triazin pesticides (promethryn, terbuthryn, terbutylazine), pharmaceuticals (fenofibrate, bezafibrate, clonazepam, medazepam) and non co-planar polychlorobiphenyls (PCBs; PCB101, 138, 180). Furthermore, we detected potent PXR activity in two types of water samples: passive polar organic compounds integrative sampler (POCIS) extracts from a river moderately impacted by agricultural and urban inputs and three effluents from sewage treatment works (STW). Fractionation of POCIS samples showed the highest PXR activity in the less polar fraction, while in the effluents, PXR activity was mainly associated with the dissolved water phase. Chemical analyses quantified several PXR-active substances (i.e., alkylphenols, hormones, pharmaceuticals, pesticides, PCBs, bisphenol A) in POCIS fractions and effluent extracts. However, mass-balance calculations showed that the analyzed compounds explained only 0.03% and 1.4% of biological activity measured in POCIS and STW samples, respectively. In effluents, bisphenol A and 4-tert-octylphenol were identified as main contributors of instrumentally derived PXR activities. Finally, the PXR bioassay provided complementary information as compared to estrogenic, androgenic, and dioxin-like activity measured in these samples. This study shows the usefulness of HG5LN-hPXR cells to detect PXR-active compounds in water samples

  7. Preliminary screening of alternative technologies to incineration for treatment of chemical-agent-contaminated soil, Rocky Mountain Arsenal

    Energy Technology Data Exchange (ETDEWEB)

    Shem, L.M.; Rosenblatt, D.H.; Smits, M.P.; Wilkey, P.L.; Ballou, S.W.

    1995-12-01

    In support of the U.S. Army`s efforts to determine the best technologies for remediation of soils, water, and structures contaminated with pesticides and chemical agents, Argonne National Laboratory has reviewed technologies for treating soils contaminated with mustard, lewisite, sarin, o-ethyl s-(2- (diisopropylamino)ethyl)methyl-phosphonothioate (VX), and their breakdown products. This report focuses on assessing alternatives to incineration for dealing with these contaminants. For each technology, a brief description is provided, its suitability and constraints on its use are identified, and its overall applicability for treating the agents of concern is summarized. Technologies that merit further investigation are identified.

  8. Effect of Amino Acid Residue and Oligosaccharide Chain Chemical Modifications on Spectral and Hemagglutinating Activity of Millettia dielsiana Harms. ex Diels. Lectin

    Institute of Scientific and Technical Information of China (English)

    Shun GAO; Jie AN; Chuan-Fang WU; Ying GU; Fang CHEN; Yuan YU; Qia-Qing WU; Jin-Ku BAO

    2005-01-01

    The effects of modifying the carbohydrate chain and amino acids on the conformation and activity of Millettia dielsiana Harms. ex Diels. lectin (MDL) were studied by hemagglutination, fluorescence and circular dichroism analysis. The modification of tryptophan residues led to a compete loss of hemagglutinating activity; however, the addition of mannose was able to prevent this loss of activity. The results indicate that two tryptophan residues are involved in the carbohydrate-binding site. Modifications of the carboxyl group residues produced an 80% loss of activity, but the presence of mannose protected against the modification. The results suggest that the carboxyl groups of aspartic and glutamic acids are involved in the carbohydrate-binding site of the lectin. However, oxidation of the carbohydrate chain and modification of the histidine and arginine residues did not affect the hemagglutinating activity of MDL. Fluorescence studies of MDL indicate that tryptophan residues are present in a relatively hydrophobic region, and the binding of mannose to MDL could quench tryptophan fluorescence without any change in λmax. The circular dichroism spectrum showed that all of these modifications affected the conformation of the MDL molecule to different extents, except the modification of arginine residues. Fluorescence quenching showed that acrylamide and iodoacetic acids are able to quench 77% and 98% of the fluorescence of tryptophan in MDL, respectively.However, KI produced a barely perceptible effect on the fluorescence of MDL, even when the concentration of I- was 0.15 M. This demonstrates that most of tryptophan residues are located in relatively hydrophobic or negatively charged areas near the surface of the MDL molecule.

  9. Formaldehyde in Alcoholic Beverages: Large Chemical Survey Using Purpald Screening Followed by Chromotropic Acid Spectrophotometry with Multivariate Curve Resolution

    Directory of Open Access Journals (Sweden)

    Julien A. Jendral

    2011-01-01

    Full Text Available A strategy for analyzing formaldehyde in beer, wine, spirits, and unrecorded alcohol was developed, and 508 samples from worldwide origin were analyzed. In the first step, samples are qualitatively screened using a simple colorimetric test with the purpald reagent, which is extremely sensitive for formaldehyde (detection limit 0.1 mg/L. 210 samples (41% gave a positive purpald reaction. In the second step, formaldehyde in positive samples is confirmed by quantitative spectrophotometry of the chromotropic acid-formaldehyde derivative combined with Multivariate Curve Resolution-Alternating Least Squares (MCR-ALS. Calculation of UV-VIS and 13C NMR spectra confirmed the monocationic dibenzoxanthylium structure as the product of the reaction and disproved the widely cited para,para-quinoidal structure. Method validation for the spectrophotometric procedure showed a detection limit of 0.09 mg/L and a precision of 4.2–8.2% CV. In total, 132 samples (26% contained formaldehyde with an average of 0.27 mg/L (range 0–14.4 mg/L. The highest incidence occurred in tequila (83%, Asian spirits (59%, grape marc (54%, and brandy (50%. Our survey showed that only 9 samples (1.8% had formaldehyde levels above the WHO IPCS tolerable concentration of 2.6 mg/L.

  10. Formaldehyde in alcoholic beverages: large chemical survey using purpald screening followed by chromotropic Acid spectrophotometry with multivariate curve resolution.

    Science.gov (United States)

    Jendral, Julien A; Monakhova, Yulia B; Lachenmeier, Dirk W

    2011-01-01

    A strategy for analyzing formaldehyde in beer, wine, spirits, and unrecorded alcohol was developed, and 508 samples from worldwide origin were analyzed. In the first step, samples are qualitatively screened using a simple colorimetric test with the purpald reagent, which is extremely sensitive for formaldehyde (detection limit 0.1 mg/L). 210 samples (41%) gave a positive purpald reaction. In the second step, formaldehyde in positive samples is confirmed by quantitative spectrophotometry of the chromotropic acid-formaldehyde derivative combined with Multivariate Curve Resolution-Alternating Least Squares (MCR-ALS). Calculation of UV-VIS and (13)C NMR spectra confirmed the monocationic dibenzoxanthylium structure as the product of the reaction and disproved the widely cited para,para-quinoidal structure. Method validation for the spectrophotometric procedure showed a detection limit of 0.09 mg/L and a precision of 4.2-8.2% CV. In total, 132 samples (26%) contained formaldehyde with an average of 0.27 mg/L (range 0-14.4 mg/L). The highest incidence occurred in tequila (83%), Asian spirits (59%), grape marc (54%), and brandy (50%). Our survey showed that only 9 samples (1.8%) had formaldehyde levels above the WHO IPCS tolerable concentration of 2.6 mg/L.

  11. Chemical genetics screen for enhancers of rapamycin identifies a specific inhibitor of an SCF family E3 ubiquitin ligase.

    Science.gov (United States)

    Aghajan, Mariam; Jonai, Nao; Flick, Karin; Fu, Fei; Luo, Manlin; Cai, Xiaolu; Ouni, Ikram; Pierce, Nathan; Tang, Xiaobo; Lomenick, Brett; Damoiseaux, Robert; Hao, Rui; Del Moral, Pierre M; Verma, Rati; Li, Ying; Li, Cheng; Houk, Kendall N; Jung, Michael E; Zheng, Ning; Huang, Lan; Deshaies, Raymond J; Kaiser, Peter; Huang, Jing

    2010-07-01

    The target of rapamycin (TOR) plays a central role in eukaryotic cell growth control. With prevalent hyperactivation of the mammalian TOR (mTOR) pathway in human cancers, strategies to enhance TOR pathway inhibition are needed. We used a yeast-based screen to identify small-molecule enhancers of rapamycin (SMERs) and discovered an inhibitor (SMER3) of the Skp1-Cullin-F-box (SCF)(Met30) ubiquitin ligase, a member of the SCF E3-ligase family, which regulates diverse cellular processes including transcription, cell-cycle control and immune response. We show here that SMER3 inhibits SCF(Met30) in vivo and in vitro, but not the closely related SCF(Cdc4). Furthermore, we demonstrate that SMER3 diminishes binding of the F-box subunit Met30 to the SCF core complex in vivo and show evidence for SMER3 directly binding to Met30. Our results show that there is no fundamental barrier to obtaining specific inhibitors to modulate function of individual SCF complexes.

  12. Screening and quantification of pesticide residues in fruits and vegetables making use of gas chromatography-quadrupole time-of-flight mass spectrometry with atmospheric pressure chemical ionization.

    Science.gov (United States)

    Cervera, M I; Portolés, T; López, F J; Beltrán, J; Hernández, F

    2014-11-01

    An atmospheric pressure chemical ionization source has been used to enhance the potential of gas chromatography coupled with quadrupole time-of-flight (QTOF) mass spectrometry (MS) for screening and quantification purposes in pesticide residue analysis. A screening method developed in our laboratory for around 130 pesticides has been applied to fruit and vegetable samples, including strawberries, oranges, apples, carrots, lettuces, courgettes, red peppers, and tomatoes. Samples were analyzed together with quality control samples (at 0.05 mg/kg) for each matrix and for matrix-matched calibration standards. The screening strategy consisted in first rapid searching and detection, and then a refined identification step using the QTOF capabilities (MS(E) and accurate mass). Identification was based on the presence of one characteristic m/z ion (Q) obtained with the low collision energy function and at least one fragment ion (q) obtained with the high collision energy function, both with mass errors of less than 5 ppm, and an ion intensity ratio (q/Q) within the tolerances permitted. Following this strategy, 15 of 130 pesticides were identified in the samples. Afterwards, the quantitation capabilities were tested by performing a quantitative validation for those pesticides detected in the samples. To this aim, five matrices were selected (orange, apple, tomato, lettuce, and carrot) and spiked at two concentrations (0.01 and 0.1 mg/kg), and quantification was done using matrix-matched calibration standards (relative responses versus triphenyl phosphate used as an internal standard). Acceptable average recoveries and relative standard deviations were obtained for many but not all pesticide-matrix combinations. These figures allowed us to perform a retrospective quantification of positives found in the screening without the need for additional analysis. Taking advantage of the accurate-mass full-spectrum data provided by QTOF MS, we searched for a higher number of compounds

  13. Preparation of an antitumor and antivirus agent: chemical modification of α-MMC and MAP30 from Momordica Charantia L. with covalent conjugation of polyethyelene glycol

    Directory of Open Access Journals (Sweden)

    Meng Y

    2012-06-01

    virus-1. Furthermore, both PEGylated proteins showed about 60%–70% antitumor and antivirus activities, and at the same time decreased 50%–70% immunogenicity when compared with their unmodified counterparts.Conclusion/significance: α-MMC and MAP30 obtained from this novel purification strategy can meet the requirement of a large amount of samples for research. Their chemical modification can solve the problem of strong immunogenicity and meanwhile preserve moderate activities. All these findings suggest the potential application of PEGylated α-MMC and PEGylated MAP30 as antitumor and antivirus agents. According to these results, PEGylated RIPs can be constructed with nanomaterials to be a targeting drug that can further decrease immunogenicity and side effects. Through nanotechnology we can make them low-release drugs, which can further prolong their half-life period in the human body.Keywords: ribosome-inactivating proteins, alpha-momorcharin, momordica anti-HIV protein, antitumor, antivirus, (mPEG2-Lys-NHS (20 kDa, immunogenicity

  14. VR-SCOSMO: A smooth conductor-like screening model with charge-dependent radii for modeling chemical reactions

    Science.gov (United States)

    Kuechler, Erich R.; Giese, Timothy J.; York, Darrin M.

    2016-04-01

    To better represent the solvation effects observed along reaction pathways, and of ionic species in general, a charge-dependent variable-radii smooth conductor-like screening model (VR-SCOSMO) is developed. This model is implemented and parameterized with a third order density-functional tight binding quantum model, DFTB3/3OB-OPhyd, a quantum method which was developed for organic and biological compounds, utilizing a specific parameterization for phosphate hydrolysis reactions. Unlike most other applications with the DFTB3/3OB model, an auxiliary set of atomic multipoles is constructed from the underlying DFTB3 density matrix which is used to interact the solute with the solvent response surface. The resulting method is variational, produces smooth energies, and has analytic gradients. As a baseline, a conventional SCOSMO model with fixed radii is also parameterized. The SCOSMO and VR-SCOSMO models shown have comparable accuracy in reproducing neutral-molecule absolute solvation free energies; however, the VR-SCOSMO model is shown to reduce the mean unsigned errors (MUEs) of ionic compounds by half (about 2-3 kcal/mol). The VR-SCOSMO model presents similar accuracy as a charge-dependent Poisson-Boltzmann model introduced by Hou et al. [J. Chem. Theory Comput. 6, 2303 (2010)]. VR-SCOSMO is then used to examine the hydrolysis of trimethylphosphate and seven other phosphoryl transesterification reactions with different leaving groups. Two-dimensional energy landscapes are constructed for these reactions and calculated barriers are compared to those obtained from ab initio polarizable continuum calculations and experiment. Results of the VR-SCOSMO model are in good agreement in both cases, capturing the rate-limiting reaction barrier and the nature of the transition state.

  15. VR-SCOSMO: A smooth conductor-like screening model with charge-dependent radii for modeling chemical reactions.

    Science.gov (United States)

    Kuechler, Erich R; Giese, Timothy J; York, Darrin M

    2016-04-28

    To better represent the solvation effects observed along reaction pathways, and of ionic species in general, a charge-dependent variable-radii smooth conductor-like screening model (VR-SCOSMO) is developed. This model is implemented and parameterized with a third order density-functional tight binding quantum model, DFTB3/3OB-OPhyd, a quantum method which was developed for organic and biological compounds, utilizing a specific parameterization for phosphate hydrolysis reactions. Unlike most other applications with the DFTB3/3OB model, an auxiliary set of atomic multipoles is constructed from the underlying DFTB3 density matrix which is used to interact the solute with the solvent response surface. The resulting method is variational, produces smooth energies, and has analytic gradients. As a baseline, a conventional SCOSMO model with fixed radii is also parameterized. The SCOSMO and VR-SCOSMO models shown have comparable accuracy in reproducing neutral-molecule absolute solvation free energies; however, the VR-SCOSMO model is shown to reduce the mean unsigned errors (MUEs) of ionic compounds by half (about 2-3 kcal/mol). The VR-SCOSMO model presents similar accuracy as a charge-dependent Poisson-Boltzmann model introduced by Hou et al. [J. Chem. Theory Comput. 6, 2303 (2010)]. VR-SCOSMO is then used to examine the hydrolysis of trimethylphosphate and seven other phosphoryl transesterification reactions with different leaving groups. Two-dimensional energy landscapes are constructed for these reactions and calculated barriers are compared to those obtained from ab initio polarizable continuum calculations and experiment. Results of the VR-SCOSMO model are in good agreement in both cases, capturing the rate-limiting reaction barrier and the nature of the transition state.

  16. Screening of Modified RNA duplexes

    DEFF Research Database (Denmark)

    Schyth, Brian Dall; Bramsen, Jesper Bertram; Kjems, Jørgen

    Because of sequence specific gene targeting activity siRNAs are regarded as promising active compounds in gene medicine. But one serious problem with delivering siRNAs as treatment is the now well-established non-specific activities of some RNA duplexes. Cellular reactions towards double stranded...... RNAs include the 2´-5´ oligoadenylate synthetase system, the protein kinase R, RIG-I and Toll-like receptor activated pathways all resulting in antiviral defence mechanism. We have previously shown that antiviral innate immune reactions against double stranded RNAs could be detected in vivo as partial...... protection against a fish pathogenic virus. This protection corresponded with an interferon response in the fish. Here we use this fish model to screen siRNAs containing various chemical modifications of the RNA backbone for their antiviral activity, the overall aim being identification of an siRNA form...

  17. A Modular Approach to Triazole-Containing Chemical Inducers of Dimerisation for Yeast Three-Hybrid Screening

    Directory of Open Access Journals (Sweden)

    Nicholas J. Westwood

    2013-09-01

    Full Text Available The yeast three-hybrid (Y3H approach shows considerable promise for the unbiased identification of novel small molecule-protein interactions. In recent years, it has been successfully used to link a number of bioactive molecules to novel protein binding partners. However despite its potential importance as a protein target identification method, the Y3H technique has not yet been widely adopted, in part due to the challenges associated with the synthesis of the complex chemical inducers of dimerisation (CIDs. The development of a modular approach using potentially “off the shelf” synthetic components was achieved and allowed the synthesis of a family of four triazole-containing CIDs, MTX-Cmpd2.2-2.5. These CIDs were then compared using the Y3H approach with three of them giving a strong positive interaction with a known target of compound 2, TgCDPK1. These results showed that the modular nature of our synthetic strategy may help to overcome the challenges currently encountered with CID synthesis and should contribute to the Y3H approach reaching its full potential as an unbiased target identification strategy.

  18. Use of electron ionization and atmospheric pressure chemical ionization in gas chromatography coupled to time-of-flight mass spetrometry for screening and identification of organic pollutants in waters

    NARCIS (Netherlands)

    Portoles, T.; Mol, J.G.J.; Sancho, J.V.; Hernandez, F.

    2014-01-01

    A new approach has been developed for multiclass screening of organic contaminants in water based on the use of gas chromatography coupled to hybrid quadrupole high-resolution time-of-flight mass spectrometry with atmospheric pressure chemical ionization (GC–(APCI)QTOF MS). The soft ionization promo

  19. Effect of surface topological structure and chemical modification of flame sprayed aluminum coatings on the colonization of Cylindrotheca closterium on their surfaces

    Science.gov (United States)

    Chen, Xiuyong; He, Xiaoyan; Suo, Xinkun; Huang, Jing; Gong, Yongfeng; Liu, Yi; Li, Hua

    2016-12-01

    Biofouling is one of the major problems for the coatings used for protecting marine infrastructures during their long-term services. Regulation in surface structure and local chemistry is usually the key for adjusting antifouling performances of the coatings. In this study, flame sprayed multi-layered aluminum coatings with micropatterned surfaces were constructed and the effects of their surface structure and chemistry on the settlement of typical marine diatoms were investigated. Micropatterned topographical morphology of the coatings was constructed by employing steel mesh as a shielding plate during the coating deposition. A silicone elastomer layer for sealing and interconnection was further brush-coated on the micropatterned coatings. Additional surface modification was made using zwitterionic molecules via DOPA linkage. The surface-modified coatings resist effectively colonization of Cylindrotheca closterium. This is explained by the quantitative examination of a simplified conditioning layer that deteriorated adsorption of bovine calf serum proteins on the zwitterionic molecule-treated samples is revealed. The colonization behaviors of the marine diatoms are markedly influenced by the micropatterned topographical morphology. Either the surface micropatterning or the surface modification by zwitterionic molecules enhances antimicrobial ability of the coatings. However, the combined micropatterned structure and zwitterionic modification do not show synergistic effect. The results give insight into anti-corrosion/fouling applications of the modified aluminum coatings in the marine environment.

  20. Raising awareness of new psychoactive substances: chemical analysis and in vitro toxicity screening of 'legal high' packages containing synthetic cathinones.

    Science.gov (United States)

    Araújo, Ana Margarida; Valente, Maria João; Carvalho, Márcia; Dias da Silva, Diana; Gaspar, Helena; Carvalho, Félix; de Lourdes Bastos, Maria; Guedes de Pinho, Paula

    2015-05-01

    The world's status quo on recreational drugs has dramatically changed in recent years due to the rapid emergence of new psychoactive substances (NPS), represented by new narcotic or psychotropic drugs, in pure form or in preparation, which are not controlled by international conventions, but that may pose a public health threat comparable with that posed by substances listed in these conventions. These NPS, also known as 'legal highs' or 'smart drugs', are typically sold via Internet or 'smartshops' as legal alternatives to controlled substances, being announced as 'bath salts' and 'plant feeders' and is often sought after for consumption especially among young people. Although NPS have the biased reputation of being safe, the vast majority has hitherto not been tested and several fatal cases have been reported, namely for synthetic cathinones, with pathological patterns comparable with amphetamines. Additionally, the unprecedented speed of appearance and distribution of the NPS worldwide brings technical difficulties in the development of analytical procedures and risk assessment in real time. In this study, 27 products commercialized as 'plant feeders' were chemically characterized by gas chromatography-mass spectrometry and nuclear magnetic resonance spectroscopy. It was also evaluated, for the first time, the in vitro hepatotoxic effects of individual synthetic cathinones, namely methylone, pentedrone, 4-methylethcathinone (4-MEC) and 3,4-methylenedioxypyrovalerone (MDPV). Two commercial mixtures ('Bloom' and 'Blow') containing mainly cathinone derivatives were also tested, and 3,4-methylenedioxymethamphetamine (MDMA) was used as the reference drug. The study allowed the identification of 19 compounds, showing that synthetic cathinones are the main active compounds present in these products. Qualitative and quantitative variability was found in products sold with the same trade name in matching or different 'smartshops'. In the toxicity studies performed in

  1. Top Value-Added Chemicals from Biomass - Volume II—Results of Screening for Potential Candidates from Biorefinery Lignin

    Energy Technology Data Exchange (ETDEWEB)

    Holladay, John E.; White, James F.; Bozell, Joseph J.; Johnson, David

    2007-10-01

    roughly align with the three “product types.” From this analysis a list of technical barriers was developed which can be used to identify research needs. Lignin presents many challenges for use in the biorefinery. Chemically it differs from sugars having a complex aromatic substructure. Unlike cellulose, which has a relatively simple substructure of glucose subunits, lignin has a high degree of variability in its structure which differs both from biomass source and from the recovery process used. In addition to its variability lignin is also reactive and to some degree less stable thermally and oxidatively to other biomass streams. What this means is that integrating a lignin process stream within the biorefinery will require identifying the best method to separate lignin from biomass cost-effectively.

  2. A shortcut in phage screening technique

    Directory of Open Access Journals (Sweden)

    Alexandre de Andrade

    2005-03-01

    Full Text Available A simple modification of the traditional Benton & Davis technique for phage screening is presented that avoids the tedious sample dilutions of putative spots/phages towards the second screening. With the use of a sole agar plate and nylon filter, the modification distinguishes a true positive recombinant from a false positive, with high probability of success.

  3. Chemical modification of HTPB for application as polymeric additives for diesel fuel. 1 - phenyl ethers; Modificacao quimicado PBLH para aplicacao como aditivos polimericos para oleo diesel. 1. eteres fenilicos

    Energy Technology Data Exchange (ETDEWEB)

    Carvalho, Agne R.; Prezibella, Alysson M.; Ferraz, Fernando A.; Soldi, Rafael A.; Oliveira, Angelo R.S.; Cesar-Oliveira, Maria Aparecida F. [Universidade Federal do Parana (UFPR), Curitiba, PR (Brazil). Dept. de Quimica. Lab. de Polimeros Sinteticos

    2007-07-01

    The petroleum industry faces several problems related to the crystallization of paraffins, in petroleum and its derivatives, with the reduction of the service temperature. To solve this problem polymeric additives are used, of which the esters have been enough studied in several areas of the world, except in Brazil. In this work, this class of pour point depressant additives it was obtained through the chemical modification of Hydroxyl Terminate Polybutadiene (HTPB) that present a hydrocarbon chemical structure containing one double bound in each repetitive unit and hydroxyl groups of the primary and secondary allylic types - functional groups potentially reactive. The obtained products were characterized by Fourier transformed infrared spectroscopy and nuclear magnetic resonance, and they are being tested as additive for the pour point reduction of a diesel oil samples (REPAR-PETROBRAS). (author)

  4. 天然斜发沸石的氨氮改性吸附与化学再生%Modification and chemical regeneration of natural clinoptilolite for ammonium nitrogen adsorption

    Institute of Scientific and Technical Information of China (English)

    张新颖; 余杨波; 王美银; 许冉冉; 李杰

    2016-01-01

    Modification and chemical regeneration methods were adopted to explore the optimum condition of natural clinoptilolite for ammonium nitrogen adsorption.Salt modification,thermal modification and organic modification results indicated that inorganic salt (NaCl) solution modification method was the best and the ammonium adsorption capacity increased nearly 20%,with 1 mol· L-1 NaCl.Thermal modification method did not improve the ammonia nitrogen adsorption capacity significantly.On the contrary,the structure of clinoptilolite was destroyed by high temperature.When sodium dodecyl benzene sulfonate modification method was used,there were new positive ion adsorption sites on the surface of modified clinoptilolite and its ammonium adsorption capacity increased.However,cetyl trimethyl ammonium bromide modification increased negative ion adsorption sites,which were ammonium repellent,and decreased the ammonium adsorption capacity.Chemical regeneration tests showed that,KCl solution was the best regeneration method of ammonium saturated clinoptilolite,with suitable KCl concentration of 0.1-0.2 mol· L-1.KClmodified clinoptilolite which were remodified by NaCl solution might have longer life cycle and higher adsorption capacity than before.%本文采用改性与化学再生方法,探索天然斜发沸石对氨氮吸附的最佳改性及化学再生条件.无机盐改性、热改性、有机改性试验结果表明,最佳改性方法为无机盐NaCl法,改性沸石吸附量较天然沸石提升了近20%,最佳NaCl浓度为1 mol·L-1;热改性法不能显著提高沸石的氨氮吸附容量,相反高温会破坏其结构;十二烷基苯磺酸钠改性法可以使改性沸石在其表面形成了新的阳离子吸附点,使其吸附性能提升;而十六烷基三甲基溴化铵改性沸石表面形成的是阴离子吸附点,对带正电的NH4+会产生排斥,导致其吸铵性能下降.化学再生试验表明,KCl溶液对铵饱和沸石的再生效果最

  5. Reactive modification of polyesters and their blends

    Science.gov (United States)

    Wan, Chen

    2004-12-01

    As part of a broader research effort to investigate the chemical modification of polyesters by reactive processing a low molecular weight (MW) unsaturated polyester (UP) and a higher MW saturated polyester, polyethylene terephthalate (PET), alone or blended with polypropylene (PP) were melt processed in a batch mixer and continuous twin screw extruders. Modification was monitored by on-line rheology and the products were characterized primarily by off-line rheology, morphology and thermal analysis. Efforts were made to establish processing/property relationships and provide an insight of the accompanying structural changes. The overall response of the reactively modified systems was found to be strongly dependent on the component characteristics, blend composition, type and concentrations of reactive additives and processing conditions. The work concluded that UP can be effectively modified through reactive melt processing. Its melt viscosity and MW can be increased through chemical reactions between organic peroxides (POX) and chain unsaturation or between MgO and carboxyl/hydroxyl end groups. Reactive blending of PP/UP blends through peroxide modification gave finer and more uniform morphology than unreacted blends and at a given PP/UP weight ratio more thermoplastic elastomers-like rheological behavior. This is due to the continuously decreasing viscosity ratio of PP/UP towards unity by the competing reactions between POX and the blend components and formation of PP-UP copolymers which serve as in-situ compatibilizers to promote better interfacial adhesion. Kinetics of the competing reactions were analyzed through a developed model. In addition to POX concentration and mixing efficiency, rheology and morphology of UP/PP bends were significantly affected by the addition of inorganic and organic coagents. Addition of coagents such as a difunctional maleimide, MgO and/or an anhydride functionalized PP during reactive blending offers effective means for tailoring

  6. ISSA (iterative screening and structure analysis)—a new reduction method and its application to the tropospheric cloud chemical mechanism RACM/CAPRAM2.4

    Science.gov (United States)

    Mauersberger, G.

    An automated reduction method ISSA (iterative screening and structure analysis) has been developed. It is aimed at the analysis of complex atmospheric chemical multiphase mechanisms and produces reduced mechanisms for specifiable application purposes. Cyclic and non-cyclic reactions identified by a structure analysis are separately evaluated. The normalized valuation coefficients are calculated in a box model framework by using time-averaged reaction rates. Starting with a set of target species, important reactions and species are selected together in an iteration procedure. So, only one threshold value fixed for all box model scenarios is necessary. For every scenario a specific reduced mechanism is obtained. The sum of reactions and species included in the specific reduced mechanisms generates then the ISSA-reduced mechanism. All reactants in the reduced mechanism are included in the verification procedure where the concentrations simulated with the full and the reduced mechanism are compared. The maximum relative deviation of daily maxima was found to be a suitable deviation measure for atmospheric trace species concentrations. An application of the ISSA method to the large cloud chemical mechanism RACM/CAPRAM2.4 resulted in reduction rates of 55% for reactions (46% gas phase, 60% liquid phase), 23% for species, and 23% for phase transfers. The deviation between full and reduced mechanism averaged over all scenarios and reactants was 2.5%. The liquid-phase part of this application was compared with a condensed version of the CAPARAM2.4 mechanism developed simultaneously with the full version. It was found that these two reduced versions of CAPRAM2.4 differ significantly. Whereas the condensed version achieves good verification results only for the target species, the ISSA-reduced version reproduce very well the complete full mechanism results and should be useful for future large-scale models, which will include both detailed microphysics and complex (reduced

  7. Wood Chemical Modification: the State of the Art of Technologies and Commercialization%木材化学功能改良技术进展与产业现状

    Institute of Scientific and Technical Information of China (English)

    谢延军; 符启良; 王清文; 王海刚

    2012-01-01

    Wood modification is the technologies with which the properties of wood are permanently altered by heating at high temperatures or reacting with low molecular weight monomers or oligomers. The specific properties of wood are consequently improved and certain new characteristics imparted due to the modification. The modified woods can resultantly serve for a longer term compared to the non-modified ones. As a result, the tension due to the lack of wood resource can be reduced. In this paper, the development and the state of the art of wood modification are systematically reviewed. The typical modification technologies such as thermal treatment, acetylation, treatments with N-methylol compounds, furfurylation, and impregnation with thermoset resins are introduced. The effects of chemical modification on the properties of the resulting wood are analyzed and the commercialization status of modified products presented. Consequently, an outlook for the development trends and challenges of wood modification is given.%木材化学功能改良旨在通过物理或化学的方法(主要是利用热或具有反应活性官能团的低分子单体/低聚体),对木材细胞壁成分进行永久改变和/或对木材细胞腔进行物理填充,由此改善木材的各项物理力学性能,并赋予其特定的新功能,提高木材的附加值,延长木材的使用寿命,从而实现木材的高效节约利用,缓解木材资源紧张的局面.对国内、国际上木材功能改良技术的发展和现状进行系统回顾,介绍炭化处理、乙酰化、氮甲氧基树脂处理、糠醇处理、热固性树脂处理等典型改性技术的原理、产品性能的优缺点及其商业化现状,展望木材功能改良技术发展面临的机遇与挑战.

  8. Advances in chemical modification of xylan and application of their derivatives%木聚糖的化学修饰及其衍生物的应用研究进展

    Institute of Scientific and Technical Information of China (English)

    李和平; 何利霞

    2009-01-01

    在简要介绍木聚糖的结构特点及反应性的基础上,对木聚糖的醚化、酯化、氧化、交联、复合等化学修饰及其衍生物的合成研究现状,应用领域及发展趋势进行了重点评述,从合成路线、特征结构、非常规木聚糖衍生物、物理化学性质、生物活性、构效关系等方面依次对不同类型的修饰产物即木聚糖衍生物进行了分类介绍.此外,还简要叙述了木聚糖的功能化修饰如木聚糖微粒子和纳米粒子,聚合物磁性粒子的制备原理与工艺进展.指出了木聚糖及其衍生物在新领域的应用和今后的研究方向.%This review starts with a brief introduction to the structural characteristics of xyaln and its reactivity, then the chemical modifications, the application fields as well as the development trend about its derivatives are discussed. The chemical modifications of xylan include etherization, esterification, oxidation, cross linking and composite preparation. Different types of xylan derivatives are introduced in such aspects as typical synthesis routes, efficient structure characterization, unconventional xylan derivatives, physicochemical properties, biological activity, structure-property relationships and so on. Besides, functionalized modifications of xylan such as the preparation of micro and nanoparticles as well as xylan-coated magnetite microparticles are also described. New application areas and future research directions are discussed also.

  9. Quality Evaluation and Chemical Markers Screening of Salvia miltiorrhiza Bge. (Danshen Based on HPLC Fingerprints and HPLC-MSn Coupled with Chemometrics

    Directory of Open Access Journals (Sweden)

    Wenyi Liang

    2017-03-01

    Full Text Available Danshen, the dried root of Salvia miltiorrhiza Bge., is a widely used commercially available herbal drug, and unstable quality of different samples is a current issue. This study focused on a comprehensive and systematic method combining fingerprints and chemical identification with chemometrics for discrimination and quality assessment of Danshen samples. Twenty-five samples were analyzed by HPLC-PAD and HPLC-MSn. Forty-nine components were identified and characteristic fragmentation regularities were summarized for further interpretation of bioactive components. Chemometric analysis was employed to differentiate samples and clarify the quality differences of Danshen including hierarchical cluster analysis, principal component analysis, and partial least squares discriminant analysis. Consistent results were that the samples were divided into three categories which reflected the difference in quality of Danshen samples. By analyzing the reasons for sample classification, it was revealed that the processing method had a more obvious impact on sample classification than the geographical origin, it induced the different content of bioactive compounds and finally lead to different qualities. Cryptotanshinone, trijuganone B, and 15,16-dihydrotanshinone I were screened out as markers to distinguish samples by different processing methods. The developed strategy could provide a reference for evaluation and discrimination of other traditional herbal medicines.

  10. Chemical profiling and adulteration screening of Aquilariae Lignum Resinatum by Fourier transform infrared (FT-IR) spectroscopy and two-dimensional correlation infrared (2D-IR) spectroscopy

    Science.gov (United States)

    Qu, Lei; Chen, Jian-bo; Zhang, Gui-Jun; Sun, Su-qin; Zheng, Jing

    2017-03-01

    As a kind of expensive perfume and valuable herb, Aquilariae Lignum Resinatum (ALR) is often adulterated for economic motivations. In this research, Fourier transform infrared (FT-IR) spectroscopy is employed to establish a simple and quick method for the adulteration screening of ALR. First, the principal chemical constituents of ALR are characterized by FT-IR spectroscopy at room temperature and two-dimensional correlation infrared (2D-IR) spectroscopy with thermal perturbation. Besides the common cellulose and lignin compounds, a certain amount of resin is the characteristic constituent of ALR. Synchronous and asynchronous 2D-IR spectra indicate that the resin (an unstable secondary metabolite) is more sensitive than cellulose and lignin (stable structural constituents) to the thermal perturbation. Using a certified ALR sample as the reference, the infrared spectral correlation threshold is determined by 30 authentic samples and 6 adulterated samples. The spectral correlation coefficient of an authentic ALR sample to the standard reference should be not less than 0.9886 (p = 0.01). Three commercial adulterated ALR samples are identified by the correlation threshold. Further interpretation of the infrared spectra of the adulterated samples indicates the common adulterating methods - counterfeiting with other kind of wood, adding ingredient such as sand to increase the weight, and adding the cheap resin such as rosin to increase the content of resin compounds. Results of this research prove that FT-IR spectroscopy can be used as a simple and accurate quality control method of ALR.

  11. Chemical profiling and adulteration screening of Aquilariae Lignum Resinatum by Fourier transform infrared (FT-IR) spectroscopy and two-dimensional correlation infrared (2D-IR) spectroscopy.

    Science.gov (United States)

    Qu, Lei; Chen, Jian-Bo; Zhang, Gui-Jun; Sun, Su-Qin; Zheng, Jing

    2017-03-05

    As a kind of expensive perfume and valuable herb, Aquilariae Lignum Resinatum (ALR) is often adulterated for economic motivations. In this research, Fourier transform infrared (FT-IR) spectroscopy is employed to establish a simple and quick method for the adulteration screening of ALR. First, the principal chemical constituents of ALR are characterized by FT-IR spectroscopy at room temperature and two-dimensional correlation infrared (2D-IR) spectroscopy with thermal perturbation. Besides the common cellulose and lignin compounds, a certain amount of resin is the characteristic constituent of ALR. Synchronous and asynchronous 2D-IR spectra indicate that the resin (an unstable secondary metabolite) is more sensitive than cellulose and lignin (stable structural constituents) to the thermal perturbation. Using a certified ALR sample as the reference, the infrared spectral correlation threshold is determined by 30 authentic samples and 6 adulterated samples. The spectral correlation coefficient of an authentic ALR sample to the standard reference should be not less than 0.9886 (p=0.01). Three commercial adulterated ALR samples are identified by the correlation threshold. Further interpretation of the infrared spectra of the adulterated samples indicates the common adulterating methods - counterfeiting with other kind of wood, adding ingredient such as sand to increase the weight, and adding the cheap resin such as rosin to increase the content of resin compounds. Results of this research prove that FT-IR spectroscopy can be used as a simple and accurate quality control method of ALR.

  12. Surface etching, chemical modification and characterization of silicon nitride and silicon oxide—selective functionalization of Si3N4 and SiO2

    Science.gov (United States)

    Liu, Li-Hong; Michalak, David J.; Chopra, Tatiana P.; Pujari, Sidharam P.; Cabrera, Wilfredo; Dick, Don; Veyan, Jean-François; Hourani, Rami; Halls, Mathew D.; Zuilhof, Han; Chabal, Yves J.

    2016-03-01

    The ability to selectively chemically functionalize silicon nitride (Si3N4) or silicon dioxide (SiO2) surfaces after cleaning would open interesting technological applications. In order to achieve this goal, the chemical composition of surfaces needs to be carefully characterized so that target chemical reactions can proceed on only one surface at a time. While wet-chemically cleaned silicon dioxide surfaces have been shown to be terminated with surficial Si-OH sites, chemical composition of the HF-etched silicon nitride surfaces is more controversial. In this work, we removed the native oxide under various aqueous HF-etching conditions and studied the chemical nature of the resulting Si3N4 surfaces using infrared absorption spectroscopy (IRAS), x-ray photoelectron spectroscopy (XPS), low energy ion scattering (LEIS), and contact angle measurements. We find that HF-etched silicon nitride surfaces are terminated by surficial Si-F and Si-OH bonds, with slightly subsurface Si-OH, Si-O-Si, and Si-NH2 groups. The concentration of surficial Si-F sites is not dependent on HF concentration, but the distribution of oxygen and Si-NH2 displays a weak dependence. The Si-OH groups of the etched nitride surface are shown to react in a similar manner to the Si-OH sites on SiO2, and therefore no selectivity was found. Chemical selectivity was, however, demonstrated by first reacting the -NH2 groups on the etched nitride surface with aldehyde molecules, which do not react with the Si-OH sites on a SiO2 surface, and then using trichloro-organosilanes for selective reaction only on the SiO2 surface (no reactivity on the aldehyde-terminated Si3N4 surface).

  13. Surface etching, chemical modification and characterization of silicon nitride and silicon oxide--selective functionalization of Si3N4 and SiO2.

    Science.gov (United States)

    Liu, Li-Hong; Michalak, David J; Chopra, Tatiana P; Pujari, Sidharam P; Cabrera, Wilfredo; Dick, Don; Veyan, Jean-François; Hourani, Rami; Halls, Mathew D; Zuilhof, Han; Chabal, Yves J

    2016-03-09

    The ability to selectively chemically functionalize silicon nitride (Si3N4) or silicon dioxide (SiO2) surfaces after cleaning would open interesting technological applications. In order to achieve this goal, the chemical composition of surfaces needs to be carefully characterized so that target chemical reactions can proceed on only one surface at a time. While wet-chemically cleaned silicon dioxide surfaces have been shown to be terminated with surficial Si-OH sites, chemical composition of the HF-etched silicon nitride surfaces is more controversial. In this work, we removed the native oxide under various aqueous HF-etching conditions and studied the chemical nature of the resulting Si3N4 surfaces using infrared absorption spectroscopy (IRAS), x-ray photoelectron spectroscopy (XPS), low energy ion scattering (LEIS), and contact angle measurements. We find that HF-etched silicon nitride surfaces are terminated by surficial Si-F and Si-OH bonds, with slightly subsurface Si-OH, Si-O-Si, and Si-NH2 groups. The concentration of surficial Si-F sites is not dependent on HF concentration, but the distribution of oxygen and Si-NH2 displays a weak dependence. The Si-OH groups of the etched nitride surface are shown to react in a similar manner to the Si-OH sites on SiO2, and therefore no selectivity was found. Chemical selectivity was, however, demonstrated by first reacting the -NH2 groups on the etched nitride surface with aldehyde molecules, which do not react with the Si-OH sites on a SiO2 surface, and then using trichloro-organosilanes for selective reaction only on the SiO2 surface (no reactivity on the aldehyde-terminated Si3N4 surface).

  14. Chemical modification of contractile 3-nm-diameter filaments in Vorticella spasmoneme by diethyl-pyrocarbonate and its reversible renaturation by hydroxylamine.

    Science.gov (United States)

    Fang, Jie; Zhang, Bei; Asai, Hiroshi

    2003-10-31

    A peritrich ciliate possesses a zooid and a long stalk consisting of a bundle of 3-nm-diameter filaments. Glycerinated stalks can contract in the presence of free Ca(2+) and re-extend in the absence of free Ca(2+). In the present study, we demonstrated that histidine residue(s) played a critical role in spasmoneme contraction by using glycerinated stalk of Vorticella. Concentration-dependent inhibition of spasmoneme contraction was observed in the presence of reversible histidine-modifying reagent named diethyl-pyrocarbonate (DEPC). In addition, the contractility degree of DEPC-modified spasmoneme could be partially restored by hydroxylamine treatment. The 244nm absorption of modified spasmoneme protein(s) increased with rising DEPC concentration and decreased following the addition of hydroxylamine treatment. Adding Ca(2+) before DEPC modification could prevent the spasmoneme contraction from inhibition of DEPC. Those results suggested that histidine residues were actively involved in spasmoneme contraction. Ca(2+)-binding ability of spasmin was not inhibited by DEPC modification, which suggested that the essential histidine residues were not on the calcium-binding site of spasmin.

  15. 78 FR 35909 - Endocrine Disruptor Screening Program; Final Policies and Procedures for Screening Safe Drinking...

    Science.gov (United States)

    2013-06-14

    ... AGENCY Endocrine Disruptor Screening Program; Final Policies and Procedures for Screening Safe Drinking... document describes EPA's final policies and procedures for requiring Tier 1 screening under the Endocrine... chemicals for potential endocrine effects. The following list of North American Industrial...

  16. Potential of atmospheric pressure chemical ionization source in gas chromatography tandem mass spectrometry for the screening of urinary exogenous androgenic anabolic steroids

    Energy Technology Data Exchange (ETDEWEB)

    Raro, M.; Portolés, T.; Pitarch, E.; Sancho, J.V.; Hernández, F. [Research Institute for Pesticides and Water, University Jaume I, E-12071 Castellón (Spain); Garrostas, L. [Bioanalysis Research Group, IMIM, Hospital del Mar Medical Research Institute, Doctor Aiguader 88, 08003 Barcelona (Spain); Marcos, J.; Ventura, R.; Segura, J. [Bioanalysis Research Group, IMIM, Hospital del Mar Medical Research Institute, Doctor Aiguader 88, 08003 Barcelona (Spain); Department of Experimental and Health Sciencies, Universitat Pompeu Fabra, Doctor Aiguader 88, 08003 Barcelona (Spain); Pozo, O.J., E-mail: opozo@imim.es [Bioanalysis Research Group, IMIM, Hospital del Mar Medical Research Institute, Doctor Aiguader 88, 08003 Barcelona (Spain)

    2016-02-04

    The atmospheric pressure chemical ionization (APCI) source for gas chromatography-mass spectrometry analysis has been evaluated for the screening of 16 exogenous androgenic anabolic steroids (AAS) in urine. The sample treatment is based on the strategy currently applied in doping control laboratories i.e. enzymatic hydrolysis, liquid–liquid extraction (LLE) and derivatization to form the trimethylsilyl ether-trimethylsilyl enol ether (TMS) derivatives. These TMS derivatives are then analyzed by gas chromatography tandem mass spectrometry using a triple quadrupole instrument (GC-QqQ MS/MS) under selected reaction monitoring (SRM) mode. The APCI promotes soft ionization with very little fragmentation resulting, in most cases, in abundant [M + H]{sup +} or [M + H-2TMSOH]{sup +} ions, which can be chosen as precursor ions for the SRM transitions, improving in this way the selectivity and sensitivity of the method. Specificity of the transitions is also of great relevance, as the presence of endogenous compounds can affect the measurements when using the most abundant ions. The method has been qualitatively validated by spiking six different urine samples at two concentration levels each. Precision was generally satisfactory with RSD values below 25 and 15% at the low and high concentration level, respectively. Most the limits of detection (LOD) were below 0.5 ng mL{sup −1}. Validation results were compared with the commonly used method based on the electron ionization (EI) source. EI analysis was found to be slightly more repeatable whereas lower LODs were found for APCI. In addition, the applicability of the developed method has been tested in samples collected after the administration of 4-chloromethandienone. The highest sensitivity of the APCI method for this compound, allowed to increase the period in which its administration can be detected. - Highlights: • APCI source has been evaluated for the screening of 16 exogenous AAS in urine. • Suitable

  17. Vitellogenin synthesis in primary cultures of fish liver cells as endpoint for in vitro screening of the (anti)estrogenic activity of chemical substances.

    Science.gov (United States)

    Navas, José M; Segner, Helmut

    2006-10-25

    Concern over possible adverse effects of endocrine-disrupting compounds on fish has caused the development of appropriate testing methods. In vitro screening assays may provide initial information on endocrine activities of a test compound and thereby may direct and optimize subsequent testing. Induction of vitellogenin (VTG) is used as a biomarker of exposure of fish to estrogen-active substances. Since VTG induction can be measured not only in vivo but also in fish hepatocytes in vitro, the use of VTG induction response in isolated fish liver cells has been suggested as in vitro screen for identifying estrogenic-active substances. The main advantages of the hepatocyte VTG assay are considered its ability to detect effects of estrogenic metabolites, since hepatocytes in vitro remain metabolically competent, and its ability to detect both estrogenic and anti-estrogenic effects. In this article, we critically review the current knowledge on the VTG response of cultured fish hepatocytes to (anti)estrogenic substances. In particular, we discuss the sensitivity, specificity, and variability of the VTG hepatocyte assay. In addition, we review the available data on culture factors influencing basal and induced VTG production, the response to natural and synthetic estrogens as well as to xenoestrogens, the detection of indirect estrogens, and the sources of assay variability. The VTG induction in cultured fish hepatocytes is clearly influenced by culture conditions (medium composition, temperature, etc.) and culture system (hepatocyte monolayers, aggregates, liver slices, etc.). The currently available database on estrogen-mediated VTG induction in cultured teleost hepatocytes is too small to support conclusive statements on whether there exist systematic differences of the VTG response between in vitro culture systems, VTG analytical methods or fish species. The VTG hepatocyte assay detects sensitively natural and synthetic estrogens, whereas the response to

  18. Pectin modifications: a review.

    Science.gov (United States)

    Chen, Jun; Liu, Wei; Liu, Cheng-Mei; Li, Ti; Liang, Rui-Hong; Luo, Shun-Jing

    2015-01-01

    In recent years, the interest in studying modification of pectin has increased. A number of hydroxyl and carboxyl groups distributed along the backbone as well as a certain amount of neutral sugars presented as side chains make pectin capable of preparing a broad spectrum of derivatives. By forming pectin derivatives, their properties may be modified and some other new functional properties may be created. This article attempts to review the information about various methods used for pectin modification, including substitution (alkylation, amidation, quaternization, thiolation, sulfation, oxidation, etc.), chain elongation (cross-linking and grafting) and depolymerization (chemical, physical, and enzymatic degradation). Characteristics and applications of some pectin derivatives are also presented. In addition, the safety and regulatory status of pectin and its derivatives were reviewed.

  19. Studies on phospholipase a and its zymogen from porcine pancreas IV. The influence of chemical modification of the lecithin structure on substrate properties

    NARCIS (Netherlands)

    Bonsen, P.P.M.; Haas, Gerard H. de; Pieterson, W.A.; Deenen, L.L.M. van

    1972-01-01

    1. 1. A series of chemically modified lecithins were used to investigate by kinetic analyses their substrate c.q. inhibitor properties for porcine pancreatic phospholipase A. The substrate analogues used were systematically modified in: the stereochemical configuration, the susceptible ester bond, t

  20. Chemical modification of a bitumen and its non-fuel uses. [Reactions of tar sand asphaltenes in synthesis of non-fuel products

    Energy Technology Data Exchange (ETDEWEB)

    Moschopedis, S.E.; Speight, J.G.

    1974-01-01

    Simple reactions are described whereby tar sand bitumen can be converted to a whole range of materials. Examples are given to illustrate the non-fuel uses of the products. The following reactions of Athabasca asphaltenes are considered: oxidation, halogenation, sulfonation and sulfomethylation, phosphorylation, hydrogenation, reactions with S and O, reactions with metal salts, and miscellaneous chemical conversions. (JGB)

  1. Effect of thermal and chemical modifications on the mechanical and release properties of paracetamol tablet formulations containing corn, cassava and sweet potato starches as filler-binders

    Institute of Scientific and Technical Information of China (English)

    Mariam; Vbamiunomhene; Lawal; Michael; Ayodele; Odeniyi; Oludele; Adelanwa; Itiola

    2015-01-01

    Objective: To investigate the effects of acetylation and pregelatinization of cassava and sweet potato starches on the mechanical and release properties of directly compressed paracetamol tablet formulations in comparison with official corn starch.Methods: The native starches were modified by acetylation and pregelatinization. The tablets were assessed using friability(Fr), crushing strength(Cs), disintegration time(Dt) and dissolution parameters. Results: Starch acetylation produced paracetamol tablets that were stronger and had the best balance of mechanical and disintegration properties, while pregelatinization produced tablets that were more friable but had a better overall strength in relation to disintegration than formulations made from natural starches. Correlations mainly existed between Dt and the dissolution parameters t80, t2 and k1 in the formulations. Conclusions: Modification of the experimental starches improved the mechanical and release properties of directly compressed paracetamol tablet formulations. Thus, they can be developed for use as pharmaceutical excipients in specific formulations.

  2. XPS and electrochemical evaluation of two-dimensional organic films obtained by chemical modification of self-assembled monolayers of (3-mercaptopropyl)trimethoxysilane on copper surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Sinapi, Fabrice; Delhalle, Joseph; Mekhalif, Zineb

    2002-12-01

    In this study, a protective film consisting of an ultrathin two-dimensional polymer was prepared by hydrolysis of a (3-mercaptopropyl)trimethoxysilane (ethanol, 10{sup -3} M) self-assembled monolayer grafted onto copper and a subsequent modification with 3(heptofluoroisopropoxy)propyltrichlorosilane (toluene, 10{sup -3} M). Each stage of the preparation was characterized by X-ray photoelectron spectroscopy (XPS) while copper's corrosion-inhibitive properties were assessed by cyclic voltammetry measurements carried on in a 0.1 M NaOH medium. A remarkable enhancement of the copper's corrosion protection was obtained by the formation of lateral siloxane linkages between MPTS molecules absorbed followed by the grafting of the second molecular layer.

  3. Surface modification of cellulose nanocrystals

    Science.gov (United States)

    Eyley, Samuel; Thielemans, Wim

    2014-06-01

    Chemical modification of cellulose nanocrystals is an increasingly popular topic in the literature. This review analyses the type of cellulose nanocrystal modification reactions that have been published in the literature thus far and looks at the steps that have been taken towards analysing the products of the nanocrystal modifications. The main categories of reactions carried out on cellulose nanocrystals are oxidations, esterifications, amidations, carbamations and etherifications. More recently nucleophilic substitutions have been used to introduce more complex functionality to cellulose nanocrystals. Multi-step modifications are also considered. This review emphasizes quantification of modification at the nanocrystal surface in terms of degree of substitution and the validity of conclusions drawn from different analysis techniques in this area. The mechanisms of the modification reactions are presented and considered with respect to the effect on the outcome of the reactions. While great strides have been made in the quality of analytical data published in the field of cellulose nanocrystal modification, there is still vast scope for improvement, both in data quality and the quality of analysis of data. Given the difficulty of surface analysis, cross-checking of results from different analysis techniques is fundamental for the development of reliable cellulose nanocrystal modification techniques.

  4. The effect of substrate modification on microbial growth on surfaces

    CERN Document Server

    Brown, A A

    1998-01-01

    The principle aim of the program was to produce a novel, non-leaching antimicrobial surface for commercial development and future use in the liquid food packaging industry. Antimicrobial surfaces which exist presently have been produced to combat the growth of prokaryotic organisms and usually function as slow release systems. A system which could inhibit eukaryotic growth without contaminating the surrounding 'environment' with the inhibitor was considered of great commercial importance. The remit of this study was concerned with creating a surface which could control the growth of eukaryotic organisms found in fruit juice with particular interest in the yeast, Saccharomyces cerevisiae. Putative antimicrobial surfaces were created by the chemical modification of the test substrate polymers; nylon and ethylvinyl alcohol (EVOH). Surfaces were chemically modified by the covalent coupling of antimicrobial agents known to be active against the yeast Saccharomyces cerevisiae as ascertained by the screening process...

  5. Immobilized OBOC combinatorial bead array to facilitate multiplicative screening.

    Science.gov (United States)

    Xiao, Wenwu; Bononi, Fernanda C; Townsend, Jared; Li, Yuanpei; Liu, Ruiwu; Lam, Kit S

    2013-07-01

    One-bead-one-compound (OBOC) combinatorial library screening has been broadly utilized for the last two decades to identify small molecules, peptides or peptidomimetics targeting variable screening probes such as cell surface receptors, bacteria, protein kinases, phosphatases, proteases etc. In previous screening methods, library beads were suspended in solution and screened against one single probe. Only the positive beads were tracked and isolated for additional screens and finally selected for chemical decoding. During this process, the remaining negative beads were not tracked and discarded. Here we report a novel bead immobilization method such that a bead library array can be conveniently prepared and screened in its entirety, sequentially many times with a series of distinct probes. This method not only allows us to increase the screening efficiency but also permits us to determine the binding profile of each and every library bead against a large number of target receptors. As proof of concept, we serially screened a random OBOC disulfide containing cyclic heptapeptide library with three water soluble dyes as model probes: malachite green, bromocresol purple and indigo carmine. This multiplicative screening approach resulted in a rapid determination of the binding profile of each and every bead respective to each of the three dyes. Beads that interacted with malachite green only, bromocresol purple only, or both indigo carmine and bromocresol purple were isolated, and their peptide sequences were determined with microsequencer. Ultimately, the novel OBOC multiplicative screening approach could play a key role in the enhancement of existing on-bead assays such as whole cell binding, bacteria binding, protein binding, posttranslational modifications etc. with increased efficiency, capacity, and specificity.

  6. Donor–Acceptor Copolymers of Relevance for Organic Photovoltaics: A Theoretical Investigation of the Impact of Chemical Structure Modifications on the Electronic and Optical Properties

    KAUST Repository

    Pandey, Laxman

    2012-08-28

    We systematically investigate at the density functional theory level how changes to the chemical structure of donor-acceptor copolymers used in a number of organic electronics applications influences the intrinsic geometric, electronic, and optical properties. We consider the combination of two distinct donors, where a central five-membered ring is fused on both sides by either a thiophene or a benzene ring, with 12 different acceptors linked to the donor either directly or through thienyl linkages. The interplay between the electron richness/deficiency of the subunits as well as the evolution of the frontier electronic levels of the isolated donors/acceptors plays a significant role in determining the electronic and optical properties of the copolymers. © 2012 American Chemical Society.

  7. Potential of atmospheric pressure chemical ionization source in gas chromatography tandem mass spectrometry for the screening of urinary exogenous androgenic anabolic steroids.

    Science.gov (United States)

    Raro, M; Portolés, T; Pitarch, E; Sancho, J V; Hernández, F; Garrostas, L; Marcos, J; Ventura, R; Segura, J; Pozo, O J

    2016-02-04

    The atmospheric pressure chemical ionization (APCI) source for gas chromatography-mass spectrometry analysis has been evaluated for the screening of 16 exogenous androgenic anabolic steroids (AAS) in urine. The sample treatment is based on the strategy currently applied in doping control laboratories i.e. enzymatic hydrolysis, liquid-liquid extraction (LLE) and derivatization to form the trimethylsilyl ether-trimethylsilyl enol ether (TMS) derivatives. These TMS derivatives are then analyzed by gas chromatography tandem mass spectrometry using a triple quadrupole instrument (GC-QqQ MS/MS) under selected reaction monitoring (SRM) mode. The APCI promotes soft ionization with very little fragmentation resulting, in most cases, in abundant [M + H](+) or [M + H-2TMSOH](+) ions, which can be chosen as precursor ions for the SRM transitions, improving in this way the selectivity and sensitivity of the method. Specificity of the transitions is also of great relevance, as the presence of endogenous compounds can affect the measurements when using the most abundant ions. The method has been qualitatively validated by spiking six different urine samples at two concentration levels each. Precision was generally satisfactory with RSD values below 25 and 15% at the low and high concentration level, respectively. Most the limits of detection (LOD) were below 0.5 ng mL(-1). Validation results were compared with the commonly used method based on the electron ionization (EI) source. EI analysis was found to be slightly more repeatable whereas lower LODs were found for APCI. In addition, the applicability of the developed method has been tested in samples collected after the administration of 4-chloromethandienone. The highest sensitivity of the APCI method for this compound, allowed to increase the period in which its administration can be detected.

  8. High throughput chemical library screening identifies a novel p110-δ inhibitor that potentiates the anti-myeloma effect of bortezomib.

    Science.gov (United States)

    Malek, Ehsan; Driscoll, James J

    2016-06-21

    Multiple myeloma (MM) remains an incurable plasma cell malignancy and drug resistance persists as the major cause of treatment failure leading to fatal outcomes. The phosphatidyl-inositol-3-kinase (PI3K) pathway is constitutively hyperactivated in MM to promote disease progression and drug resistance. While inhibiting PI3K induces apoptosis in MM and is predicted to increase tumor susceptibility to anticancer therapy, early-generation pan-PI3K inhibitors display poor clinical efficacy as well as intolerable side effects. Here, we found that PI3K activity is significantly upregulated in MM cell lines and patient tumor cells resistant to bortezomib and that the majority of PI3K activity in MM cells is dependent upon the p110-δ isoform. Genetic or pharmacologic inhibition of p110-δ substantially reduced myeloma viability and enhanced cellular sensitivity to bortezomib. Chemical library screens then identified a novel compound, DT97, that potently inhibited p110-δ kinase activity and induced apoptosis in MM cells. DT97 was evaluated in the NCI-60 panel of human cancer cell types and anticancer activity was greatest against MM, leukemia and lymphoma cells. Co-treatment with DT97 and bortezomib synergistically induced apoptosis in MM patient cells and overcame bortezomib-resistance. Although bone marrow stromal cells (BMSCs) promote MM growth, the pro-survival effects of BMSCs were significantly reduced by DT97 treatment. Co-treatment with bortezomib and DT97 reduced the growth of myeloma xenotransplants in murine models and prolonged host survival. Taken together, the results provide the basis for further clinical evaluation of p110-δ inhibitors, as monotherapy or in synergistic combinations, for the benefit of MM patients.

  9. Results from Screening Polyurethane Foam Based Consumer Products for Flame Retardant Chemicals: Assessing Impacts on the Change in the Furniture Flammability Standards

    Science.gov (United States)

    2016-01-01

    Flame retardant (FR) chemicals have often been added to polyurethane foam to meet required state and federal flammability standards. However, some FRs (e.g., PBDEs and TDCIPP) are associated with health hazards and are now restricted from use in some regions. In addition, California’s residential furniture flammability standard (TB-117) has undergone significant amendments over the past few years, and TDCIPP has been added to California’s Proposition 65 list. These events have likely led to shifts in the types of FRs used, and the products to which they are applied. To provide more information on the use of FRs in products containing polyurethane foam (PUF), we established a screening service for the general public. Participants residing in the US were allowed to submit up to 5 samples from their household for analysis, free of charge, and supplied information on the product category, labeling, and year and state of purchase. Between February 2014 and June 2016, we received 1141 PUF samples for analysis from various products including sofas, chairs, mattresses, car seats and pillows. Of these samples tested, 52% contained a FR at levels greater than 1% by weight. Tris(1,3-dichloroisopropyl)phosphate (TDCIPP) was the most common FR detected in PUF samples, and was the most common FR detected in all product categories. Analysis of the data by purchasing date suggests that the use of TDCIPP decreased in recent years, paralleled with an increase in the use of TCIPP and a nonhalogenated aryl phosphate mixture we call “TBPP.” In addition, we observed significant decreases in FR applications in furniture products and child car seats, suggesting the use of additive FRs in PUF may be declining, perhaps as a reflection of recent changes to TB-117 and Proposition 65. More studies are needed to determine how these changes in FR use relate to changes in exposure among the general population. PMID:27552529

  10. Research Progress of Surface chemical Modification of Magnesium Hydroxide Flame Retardant%氢氧化镁阻燃剂表面改性技术研究进展

    Institute of Scientific and Technical Information of China (English)

    赵丽; 盖广清; 王立艳; 毕菲; 肖珊珊

    2015-01-01

    氢氧化镁具有阻燃、抑烟、填充的三大功能,是一种新型的绿色环保无机阻燃剂,具有广泛的用途。介绍了氢氧化镁阻燃剂的特点、阻燃机理,重点阐述了氢氧化镁表面改性技术的现状,展望了氢氧化镁阻燃剂表面改性的研究方向。%As new green and environment-friendly inorganic flame retardant, magnesium hydroxide has three functions including inflaming retarding, smoke abatement and filling, so it has been widely applied. In this paper, property characteristics and flame retardant mechanism of magnesium hydroxide flame retardant were introduced.The surface chemical modification methods of magnesium hydroxide were mainly expounded. And the development direction of the surface modification of magnesium hydroxide flame retardant was prospected.

  11. Influence of the chemical modification and content of the clay on the mechanical properties of polypropylene and national bentonite composites; Influencia da modificacao quimica e do teor de argila nas propriedades mecanicas de compositos de polipropileno e bentonita nacional

    Energy Technology Data Exchange (ETDEWEB)

    Libano, Elaine V.D.G., E-mail: elainelibano@uezo.rj.gov.br [Centro Universitario Estadual da Zona Oeste - UEZO - RJ (Brazil); Pacheco, Elen B.A.V.; Visconte, Leila L.Y. [Universidade Federal do Rio de Janeiro - UFRJ, Instituto de Macromoleculas Professora Eloisa Mano - IMA, RJ (Brazil)

    2011-07-01

    The polypropylene/national clay composite was prepared by melt intercalation in a counter-rotating twin screw extruder, using bentonite as filler either in the natural (BENT) form or modified with the ammonium salt, cetyltrimethylammonium chloride (BENT-org). The clay was used in 1, 3 and 5%w. The influence of the modification and content of clay on the mechanical properties of this system was analysed. The analyses of infrared spectroscopy (FTIR) and X-ray diffraction (XRD) showed that clay organophilization did occur. The tensile modulus and the tensile strength at the yield point were not affected by chemical modification (BENT and BENT-org) or clay content. On the other hand, it was evidenced that the elongation at the yield point decreased with the addition of BENT and BENT-org to polypropylene. According to the thermogravimetric results, it was evidenced that the incorporation of clay into polypropylene improved thermal stability of the polymer in the composites with 5%w of BENT and 3 and 5%w of BENT-org. (author)

  12. Studies on chemical structure modification and biology of a natural product, gambogic acid (I): Synthesis and biological evaluation of oxidized analogues of gambogic acid.

    Science.gov (United States)

    Wang, Jinxin; Zhao, Li; Hu, Yang; Guo, Qinglong; Zhang, Lei; Wang, Xiaojian; Li, Nianguang; You, Qidong

    2009-06-01

    Gambogic acid (GA), a natural product, exhibits high potency in inhibiting cancer cell growth through the effective induction of apoptosis. In order to investigate the structure-activity relationships of GA derivatives, 11 oxidized derivatives of GA were synthesized. Some of them showed strong inhibitory effects on HT-29, Bel-7402, BGC-823, A549, and SKOV 3 cell lines. Moreover, in this paper the cellular growth inhibitor 39-hydroxy-6-methoxy-gambogic acid methyl ester (10) was identified as a HepG2 cell apoptosis inhibitor through Annexin-V/PI double staining assay and the expression of the related apoptotic proteins (Bax and Bcl-2). Compound 10 may serve as a potential lead compound for the development of new anticancer drugs. Further SAR studies of GA derivatives indicated that modification of carbon-carbon double bond at C-32/33 or C-37/38 and of the methyl groups at C-39/C-35 can improve antitumor activity.

  13. Coupling of importin beta binding peptide on plasmid DNA: transfection efficiency is increased by modification of lipoplex's physico-chemical properties

    Directory of Open Access Journals (Sweden)

    Escriou Virginie

    2003-09-01

    Full Text Available Abstract Background Non-viral vectors for gene transfer are less immunogenic than viral vectors but also less efficient. Significant effort has focused on enhancing non-viral gene transfer efficiency by increasing nuclear import of plasmid DNA, particularly by coupling nuclear localization peptidic sequences to plasmid DNA. Results We have coupled a 62-aminoacid peptide derived from hSRP1α importin beta binding domain, called the IBB peptide to plasmid DNA by using the heterobifunctional linker N-(4-azido-2,3,5,6 tetrafluorobenzyl-6-maleimidyl hexanamide (TFPAM-6. When covalently coupled to plasmid DNA, IBB peptide did not increase the efficiency of cationic lipid mediated transfection. The IBB peptide was still able to interact with its nuclear import receptor, importin β, but non-specifically. However, we observed a 20-fold increase in reporter gene expression with plasmid DNA / IBB peptide complexes under conditions of inefficient transfection. In which case, IBB was associated with plasmid DNA through self assembling ionic interaction. Conclusions The improvement of transfection activity was not due to an improved nuclear import of DNA, but rather by the modification of physicochemical properties of IBB peptide / plasmid complexes. IBB peptide increased lipoplex size and these larger complexes were more efficient for gene transfer.

  14. Encoded libraries of chemically modified peptides.

    Science.gov (United States)

    Heinis, Christian; Winter, Greg

    2015-06-01

    The use of powerful technologies for generating and screening DNA-encoded protein libraries has helped drive the development of proteins as pharmaceutical ligands. However the development of peptides as pharmaceutical ligands has been more limited. Although encoded peptide libraries are typically several orders of magnitude larger than classical chemical libraries, can be more readily screened, and can give rise to higher affinity ligands, their use as pharmaceutical ligands is limited by their intrinsic properties. Two of the intrinsic limitations include the rotational flexibility of the peptide backbone and the limited number (20) of natural amino acids. However these limitations can be overcome by use of chemical modification. For example, the libraries can be modified to introduce topological constraints such as cyclization linkers, or to introduce new chemical entities such as small molecule ligands, fluorophores and photo-switchable compounds. This article reviews the chemistry involved, the properties of the peptide ligands, and the new opportunities offered by chemical modification of DNA-encoded peptide libraries.

  15. Mitochondrial protein acetylation as a cell-intrinsic, evolutionary driver of fat storage: chemical and metabolic logic of acetyl-lysine modifications.

    Science.gov (United States)

    Ghanta, Sirisha; Grossmann, Ruth E; Brenner, Charles

    2013-01-01

    Hormone systems evolved over 500 million years of animal natural history to motivate feeding behavior and convert excess calories to fat. These systems produced vertebrates, including humans, who are famine-resistant but sensitive to obesity in environments of persistent overnutrition. We looked for cell-intrinsic metabolic features, which might have been subject to an evolutionary drive favoring lipogenesis. Mitochondrial protein acetylation appears to be such a system. Because mitochondrial acetyl-coA is the central mediator of fuel oxidation and is saturable, this metabolite is postulated to be the fundamental indicator of energy excess, which imprints a memory of nutritional imbalances by covalent modification. Fungal and invertebrate mitochondria have highly acetylated mitochondrial proteomes without an apparent mitochondrially targeted protein lysine acetyltransferase. Thus, mitochondrial acetylation is hypothesized to have evolved as a nonenzymatic phenomenon. Because the pKa of a nonperturbed Lys is 10.4 and linkage of a carbonyl carbon to an ε amino group cannot be formed with a protonated Lys, we hypothesize that acetylation occurs on residues with depressed pKa values, accounting for the propensity of acetylation to hit active sites and suggesting that regulatory Lys residues may have been under selective pressure to avoid or attract acetylation throughout animal evolution. In addition, a shortage of mitochondrial oxaloacetate under ketotic conditions can explain why macronutrient insufficiency also produces mitochondrial hyperacetylation. Reduced mitochondrial activity during times of overnutrition and undernutrition would improve fitness by virtue of resource conservation. Micronutrient insufficiency is predicted to exacerbate mitochondrial hyperacetylation. Nicotinamide riboside and Sirt3 activity are predicted to relieve mitochondrial inhibition.

  16. Control of oil-wetting on technical textiles by means of photo-chemical surface modification and its relevance to the performance of compressed air filters

    Energy Technology Data Exchange (ETDEWEB)

    Bahners, Thomas, E-mail: bahners@dtnw.de [Deutsches Textilforschungszentrum Nord-West gGmbH (DTNW), Adlerstr. 1, 47798 Krefeld (Germany); Mölter-Siemens, Wolfgang; Haep, Stefan [Institut für Energie- und Umwelttechnik e.V. (IUTA), Bliersheimer Str. 60, 47229 Duisburg (Germany); Gutmann, Jochen S. [Deutsches Textilforschungszentrum Nord-West gGmbH (DTNW), Adlerstr. 1, 47798 Krefeld (Germany); Universität Duisburg-Essen, Physikalische Chemie and CENIDE, Universitätsstr. 2, 45141 Essen (Germany)

    2014-09-15

    Highlights: • The oil repellence of textile fabrics was increased following the Wenzel concept. • Fiber surfaces were micro-roughened by means of pulsed UV laser irradiation. • Subsequent UV-induced grafting yielded pronounced oil repellence. • The grafting process conserved the delicate topography of the fiber surfaces. • The modified fabrics showed favorable drainage behavior in oil droplet separation. - Abstract: A two-step process comprising a surface roughening step by excimer laser irradiation and a post-treatment by photo-grafting to decrease the surface free energy was employed to increase the oil repellence of technical fabrics made of poly(ethylene terephthalate) (PET). The modification was designed to improve the performance of multi-layer filters for compressed air filtration, in which the fabrics served to remove, i.e. drain, oil separated from the air stream. In detail, the fibers surfaces were roughened by applying several laser pulses at a wavelength of 248 nm and subsequently photo-grafted with 1H,1H,2H,2H-perfluoro-decyl acrylate (PPFDA). The oil wetting behavior was increased by the treatments from full wetting on the as-received fabrics to highly repellent with oil contact angles of (131 ± 7)°. On surfaces in the latter state, oil droplets did not spread or penetrate even after one day. The grafting of PPFDA alone without any surface roughening yielded an oil contact angle of (97 ± 11)°. However, the droplet completely penetrated the fabric over a period of one day. The drainage performance was characterized by recording the pressure drop over a two-layer model filter as a function of time. The results proved the potential of the treatment, which reduced the flow resistance after 1-h operation by approximately 25%.

  17. Automated two-point dixon screening for the evaluation of hepatic steatosis and siderosis: comparison with R2*-relaxometry and chemical shift-based sequences

    Energy Technology Data Exchange (ETDEWEB)

    Henninger, B.; Rauch, S.; Schocke, M.; Jaschke, W.; Kremser, C. [Medical University of Innsbruck, Department of Radiology, Innsbruck (Austria); Zoller, H. [Medical University of Innsbruck, Department of Internal Medicine, Innsbruck (Austria); Kannengiesser, S. [Siemens AG, Healthcare Sector, MR Applications Development, Erlangen (Germany); Zhong, X. [Siemens Healthcare, MR R and D Collaborations, Atlanta, GA (United States); Reiter, G. [Siemens AG, Healthcare Sector, MR R and D Collaborations, Graz (Austria)

    2015-05-01

    To evaluate the automated two-point Dixon screening sequence for the detection and estimated quantification of hepatic iron and fat compared with standard sequences as a reference. One hundred and two patients with suspected diffuse liver disease were included in this prospective study. The following MRI protocol was used: 3D-T1-weighted opposed- and in-phase gradient echo with two-point Dixon reconstruction and dual-ratio signal discrimination algorithm (''screening'' sequence); fat-saturated, multi-gradient-echo sequence with 12 echoes; gradient-echo T1 FLASH opposed- and in-phase. Bland-Altman plots were generated and correlation coefficients were calculated to compare the sequences. The screening sequence diagnosed fat in 33, iron in 35 and a combination of both in 4 patients. Correlation between R2* values of the screening sequence and the standard relaxometry was excellent (r = 0.988). A slightly lower correlation (r = 0.978) was found between the fat fraction of the screening sequence and the standard sequence. Bland-Altman revealed systematically lower R2* values obtained from the screening sequence and higher fat fraction values obtained with the standard sequence with a rather high variability in agreement. The screening sequence is a promising method with fast diagnosis of the predominant liver disease. It is capable of estimating the amount of hepatic fat and iron comparable to standard methods. (orig.)

  18. Modification of reservoir chemical and physical factors in steamfloods to increase heavy oil recovery. [Quarterly report], January 1--March 31, 1997

    Energy Technology Data Exchange (ETDEWEB)

    Yortsos, Y.C. [University of Southern California, Los Angeles, CA (United States)

    1997-08-01

    Thermal methods, and particularly steam injection, are currently recognized as the most promising for the efficient recovery of heavy oil. Despite significant progress, however, important technical issues remain open. Specifically, still inadequate is our knowledge of the complex interaction between porous media and the various fluids of thermal recovery (steam, water, heavy oil, gases, and chemicals). While, the interplay of heat transfer and fluid flow with pore- and macro-scale heterogeneity is largely unexplored. The objectives of this contract are to continue previous work and to carry out new fundamental studies in the following areas of interest to thermal recovery: displacement and flow properties of fluids involving phase change (condensation-evaporation) in porous media; flow properties of mobility control fluids (such as foam); and the effect of reservoir heterogeneity on thermal recovery. The specific projects are motivated by and address the need to improve heavy oil recovery from typical reservoirs as well as less conventional fractured reservoirs producing from vertical or horizontal wells. During this quarter, work continued on the development of relative permeabilities during steam displacement. Most of the work concentrated on the representation of the three-phase flow in terms of a double-drainage process. Work continued on the optimization of recovery processes in heterogeneous reservoirs by using optimal control methods. The effort at present is concentrating in fine-tuning the optimization algorithm as well as in developing control methodologies with different constraints. In parallel, we continued experiments in a Hele-Shaw cell with two controlled injection wells and one production well. In the area of chemical additives work continued on the behavior of non-Newtonian fluid flow and on foam displacements in porous media.

  19. Synthesis and chemical modifications of in-situ grown anatase TiO2 microspheres with isotropically exposed {0 0 1} facets for superhydrophobic and self-cleaning properties

    Science.gov (United States)

    Hu, Wanbiao; Yu, Yuanlie; Chen, Hua; Lau, Kenny; Craig, Vincent; Brink, Frank; Withers, Ray L.; Liu, Yun

    2015-12-01

    Excellent and robust hydrophobic materials generally benefit from specifically exposed surfaces i.e. always the low-energy surfaces, and well-defined micro/nano-structures that are achieved through advanced facilities and complicated process with a high cost. We hereof demonstrate that the superhydrophobicity and further self-cleaning properties are also attainable based on high-energy crystalline facets by an appropriate chemical modification. Specifically, anatase TiO2 microspheres were large-scale synthesized to exhibit isotropically exposed high-energy {0 0 1} facets through optimizing the HF/H2O2/H2O ratio during hydrothermal processes. The formation of the microspheres was uncovered to be an in-situ "growth-cum-assembly" grown mechanism. Such high-energy {0 0 1} facets facilitate the strong coupling between the resultant TiO2 microspheres and the modifier (2,2,3,3,4,4,5,5-octafluoro-1-pentanol) because the {0 0 1} facets offer abundant active sites for chemical bonding, showing great merits for superhydrophobicity (with water contact angle of 154 ± 2°, 6 μl droplets), and further stably surface self-cleaning i.e. easily removing surface contamination (e.g. Al2O3 powders). This integrated strategy represents a milestone in design and fabrication of delicate composites with high-energy surfaces for specific functions and properties.

  20. Integrated Model of Chemical Perturbations of a Biological PathwayUsing 18 In Vitro High Throughput Screening Assays for the Estrogen Receptor

    Science.gov (United States)

    We demonstrate a computational network model that integrates 18 in vitro, high-throughput screening assays measuring estrogen receptor (ER) binding, dimerization, chromatin binding, transcriptional activation and ER-dependent cell proliferation. The network model uses activity pa...

  1. Development of a high-throughput screening assay for chemical effects on proliferation and viability of immortalized human neural progenitor cells

    Science.gov (United States)

    There is considerable public concern that the majority of commercial chemicals have not been evaluated for their potential to cause developmental neurotoxicity. Although several chemicals are assessed annually under the current developmental neurotoxicity guidelines, time, resour...

  2. Modification of chemical and physical factors in steamflood to increase heavy oil recovery. Annual report, October 1, 1991--September 30, 1992

    Energy Technology Data Exchange (ETDEWEB)

    Yortsos, Y.C.

    1993-07-01

    This report covers work performed in the various physicochemical factors for the improvement of oil recovery efficiency. In this context, three general areas were studied: (i) The understanding of vapor-liquid flow in porous media, whether the flow is internal (boiling), external (steam injection) or countercurrent (as in vertical heat pipes); (ii) The effect of reservoir heterogeneity, particularly as it regards fractured systems; (iii) The flow properties of additives for the improvement of recovery efficiency, in particular the injection of caustic and foams. The studies completed under this contract involved ap three research tools, analysis, computation and experiments. We have focused on pore level modeling using pore networks and on flow visualization using Hele-Shaw cells. Experiments involving core samples were conducted for the chemical additives investigation. Finally, simulation at the pore scale, pore network scale and reservoir scale were also undertaken. Part of the work has been detailed in five DOE Technical Reports as shown at the end of this report.

  3. Thermal Modification of a-SiC:H Films Deposited by Plasma Enhanced Chemical Vapour Deposition from CH4+SiH4 Mixtures

    Institute of Scientific and Technical Information of China (English)

    刘玉学; 王宁会; 刘益春; 申德振; 范希武; 李灵燮

    2001-01-01

    The effects of thermal annealing on photoluminescence (PL) and structural properties of a-Si1-xCx :H films deposited by plasma enhanced chemical vapour deposition from CH4+SiH4 mixtures are studied by using infrared, PL and transmittance-reflectance spectra. In a-SiC:H network, high-temperature annealing gives rise to the effusion of hydrogen from strongly bonded hydrogen in SiH, SiH2, (SiH2)n, SiCHn and CHn configurations and the break of weak C-C, Si-Si and C-Si bonds. A structural rearrangement will occur, which causes a significant correlation of the position and intensity of the PL signal with the annealing temperature. The redshift of the PL peak is related to the destruction of the confining power of barriers. However, the PL intensity does not have a significant correlation with the annealing temperature for a C-rich a-SiC:H network, which refers to the formation of π-bond cluster as increasing carbon content. It is indicated that the thermal stability of C-rich a-Si1-xCx:H films is better than that of Si-like a-Si1-xCx :H films.