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Sample records for acetamide

  1. Compound list: acetamide [Open TG-GATEs

    Lifescience Database Archive (English)

    Full Text Available acetamide AAA 00169 ftp://ftp.biosciencedbc.jp/archive/open-tggates/LATEST/Human/in_vitro/acetamid...e.Human.in_vitro.Liver.zip ftp://ftp.biosciencedbc.jp/archive/open-tggates/LATEST/Rat/in_vivo/Liver/Repeat/acetamide.Rat.in_vivo.Liver.Repeat.zip ...

  2. Characteristics of electronic structure of protonizing fluorine acetamide

    Directory of Open Access Journals (Sweden)

    R. Omarova

    2012-12-01

    Full Text Available The guantum-chemical calculations for definition of electronic parameters of non-prononized fluorine acetamide and its protonized forms have been made in the work in order to reveal the existence the protonizing in defendence on the  electronic structure of fluorine acetamide depending on the effect of  halogen hydrogen acids different  in nature and structure. The guantum-chemical calculations were carried out with semi empirical guantum-chemical method PM3.  It was established the influence regularity of nonorganic acid structure, the joining of the second fluorine acetamide  molecule, the character of forming connection between the molecules of amide on the changing of electronic characteristics of fluorine acetamide molecule.  

  3. 2-Chloro-N-methyl-N-[2-(methylaminophenyl]acetamide

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    Yu-Bin Bai

    2013-02-01

    Full Text Available The title compound, C10H13ClN2O, was obtained as a by-product in the reaction of 2-chloromethyl-1H-benzimidazole, dimethyl sulfate and toluene to synthesise 2-chloromethyl-1-methylbenzimidazole. The dihedral angle between the benzene ring and the acetamide group is 89.72  (6° while that between the aromatic ring and the chloracetyl group is 84.40 (4°. In the crystal, adjacent molecules are linked by pairs of N—H...O hydrogen bonds into inversion dimers.

  4. Inhibitory effect of acetamide-45 on airway inflammation and phosphodiesterase 4 in allergic rats

    Institute of Scientific and Technical Information of China (English)

    Kai WANG; Hua-hao SHEN; Jun-chun CHEN; Zhong CHEN

    2005-01-01

    Aim: To determine the effects of acetamide-45 on respiratory function, airway inflammation, and the activity of phosphodiesterase 4 (PDE4) in allergic rats.Methods: Rats were sensitized by a single intramuscular injection with ovalbumin (OVA) and were challenged with ovalbumin applied by using an aerosol repeatedly for 7 d after 2 weeks. Acetamide-45 at concentrations of 5, 10, or 30 mg/kg was then administered by intraperitoneal injection. Changes in dynamic lung compliance and lung resistance, the accumulation of inflammatory cells in bronchoalveolar lavage, PDE4 activity, and the concentration of interleukin-4 in rat lung tissue were determined. Results: Seven days of treatment with acetamide-45 prevented eosinophil accumulation in allergic rats. At doses of 5, 10, and 30 mg/kg, acetamide-45 decreased lung resistance to 0.20±0.04, 0.25±0.07, and 0.22±0.05compliance to 0.41±0.07, 0.39±0.06, and 0.42±0.09 mL/cmH2O (P<0.05 vs OVA).After being treated with different doses of acetamide-45, the PDE4 activities in the concentrations of interleukin-4 in lung tissue were 6.22± 1.13, 5.95± 1.20,and 5.68±2.20 μg/g protein (P<0.05 vs OVA). Conclusions: Acetamide-45 was found to improve respiratory function and inhibit airway inflammation in this animal model, and the PDE4 activity of lung tissue was obviously inhibited.Acetamide-45 was an effective anti-inflammatory agent in respiratory inflammation,and the mechanism of its action might depend on inhibition of PDE4.

  5. Influence of Nanoparticles and Graphite Foam on the Supercooling of Acetamide

    Directory of Open Access Journals (Sweden)

    Jia Yu

    2014-01-01

    Full Text Available Acetamide is a promising phase change materials (PCMs for thermal storage,but the large supercooling during the freezing process has limited its application. In this study, we prepared acetamide-SiO2 composites by adding nano-SiO2 into acetamide. This modified PCM was then impregnated into the porous graphite foam forming acetamide-SiO2-graphite foam form-stable composites. These composites were subjected to melting-solidification cycles 50 times; the time-temperature curves were tracked and recorded during these cycles. The time-temperature curves showed that, for the acetamide containing 2 wt. % SiO2, the supercooling phenomenon was eliminated and the material’s performance was stable for 50 cycles. The solidification temperature of the acetamide-SiO2-graphite foam samples was 65°C and the melting temperature was lowered to 65°C. The samples exhibited almost no supercooling and the presence of SiO2 had no significant effect on the melting-solidification temperature. The microscopic supercooling of the acetamide-SiO2 composite was measured using differential scanning calorimetry (DSC. The results indicated that when the content of SiO2 was 1 wt. to 2 wt. %, the supercooling could be reduced to less than 10°C and heat was sufficiently released during solidification. Finally, a set of algorithms was derived using MATLAB software for simulating the crystallization of samples based on the classical nucleation theory. The results of the simulation agreed with the experiment results.

  6. X-ray diffraction study of uranyl sulfate complexes with acetamide

    International Nuclear Information System (INIS)

    X-ray diffraction study of UO2SO4xLx2H2O (1), UO2SO4x2Lx2H2O (2) and UO2SO4x3LxH2O (3) (L-acetamide) complexes, which crystals were prepared by slow evaporation at room temperature uranyl sulfate and acetamide aqueous solutions with a definite molar ratio, is carried out. The lattice parameters for (1) are: a=17.520; b=6.917; c=8.759 A; β=104.40 deg sp.gr. s2/mC2 or Cm; for (2): a=7.248; b=9.451; c=10.623 A; α=109.15; β=107.79; γ=74.55 deg; sp.gr. P1-bar; for (3): a=8.494; b=10.170; c=10.606 A; α=118.81; β=102.92; γ=90.10 deg; sp.gr. P1-bar. Peculiarities of crystal-structure transformations in acetamide and carbamide uranyl sulfate complexes with change of UO2SO4:L ratio (L-acetamide or carbamide) are discussed

  7. Amino and Acetamide Functional Group Effects on the Ionization and Fragmentation of Sugar Chains in Positive-Ion Mass Spectrometry

    Science.gov (United States)

    Yamagaki, Tohru; Sugahara, Kohtaro; Watanabe, Takehiro

    2014-01-01

    To elucidate the influence of amino (-NH2) and acetamide (-NHCOCH3, -NAc) groups in sugar chains on their ionization and fragmentation, cycloamyloses (cyclodextrins, CyDs) and lacto-oligosaccharide are analyzed by MALDI TOF/TOF and ESI Q-TOF mass spectrometry. CyD derivatives substituted by amino or acetamide groups are ideal analytes to extract the function group effects, which are amino-CyD with one hexosamine (HexNH2) and acetamide-CyD with one N-acetyl hexosamine (HexNAc). Interestingly, the relative ion intensities and isotope-like patterns in their product ion spectra depend on the functional groups and ion forms of sugar chains. Consequently, the results indicate that a proton (H+) localizes on the amino group of the amino sugar, and that the proton (H+) induces their fragmentation. Sodium cation (Na+) attachment is independent from amino group and exerts no influence on their fragmentation patterns in amino group except for mono- and disaccharide fragment ions because there is the possibility of the reducing end effect. In contrast, a sodium cation localizes much more frequently on the acetamide group in acetamide-CyDs because the chemical species with HexNAc are stable. Thus, their ions with HexNAc are abundant. These results are consistent with the fragmentation of lacto-neo- N-tetraose and maltotetraose, suggesting that a sodium cation generally localizes much more frequently on the acetamide group in sugar chains.

  8. Synthesis of N-acetamide C60 nitride and its performance of optical limiting

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    N-acetamide C60 nitride (N-acetamide-1,2-dihydro-1,2-aza-fullerene[60]) has been synthesized by the reaction of C60 and azidoacetamide and initially characterized. Its mechanism was that the objective product is formed through intermediate triazoline. The computational study shows that N-nitride structure is thermodynamically more stable by using the semi-empirical AM1 SCF-MO method. The properties of optical limiting were tested by using double frequency Nd∶YAG pulse laser system and showed that the optical limiting mechanism is reverse saturation absorption. A wavelength of 532 nm, compared with optical limiting for ns pulse, this new material has good optical limiting character for ps pulse. At wavelength of 707 nm, the capacity of optical limiting of the derivative is prior to C60.

  9. Design, synthesis and evaluation of benzofuran-acetamide scaffold as potential anticonvulsant agent

    Directory of Open Access Journals (Sweden)

    Shakya Ashok K.

    2016-09-01

    Full Text Available A series of N-(2-(benzoyl/4-chlorobenzoyl-benzofuran- 3-yl-2-(substituted-acetamide derivatives (4a-l, 5a-l was synthesized in good yield. All synthesized compounds were in agreement with elemental and spectral data. The anticonvulsant activity of all synthesized compounds was assessed against the maximal electroshock induced seizures (MES model in mice. Neurotoxicity was evaluated using the rotarod method. The majority of compounds exhibited anticonvulsant activity at a dose of 30 mg kg-1 body mass during 0.5-4 h, indicating their ability to prevent seizure spread at low doses. Relative to phenytoin, [N-(2-(4-chlorobenzoylbenzofuran-3-yl-2-(cyclohexyl( methyl amino-acetamide] (5i and [N-(2-(4-chlorobenzoylbenzofuran-3-yl-2-(4-methylpiperidin-1- yl-acetamide] (5c demonstrated comparable relative anticonvulsant potency of 0.74 and 0.72, respectively, whereas [(N-(2-(4-chlorobenzoylbenzofuran-3-yl-2-(4-(furan-2-carbonyl-piperazin-1-yl-acetamide] (5f exhibited the lowest relative potency of 0.16. The ALD50 of tested compounds ranged from 1.604 to 1.675 mmol kg-1 body mass. The ED50 of synthesized compounds ranged from 0.055 to 0.259 mmol kg-1 (~23.4 to 127.6 mg kg-1 body mass. The pharmacophore mapping of the examined compounds on standard drugs (phenobarbital, phenytoin, ralitolin and carbamazepine strongly suggests that these compounds may exert their anticonvulsant activity via the same established mechanism as that of known drugs.

  10. Acetylphosphonate as a Surrogate of Acetate or Acetamide in Organocatalyzed Enantioselective Aldol Reactions

    Science.gov (United States)

    Guang, Jie; Guo, Qunsheng

    2012-01-01

    Highly enantioselective aldol reactions of acetylphosphonates and activated carbonyl compounds was realized with cinchona alkaloid derived catalysts, in which the acetylphosphonate was directly used as an enolate precursor for the first time. The aldol product obtained was converted in situ to its corresponding ester or amide through methanolysis or aminolysis. The overall process may be viewed as formal highly enantioselective acetate or acetamide aldol reactions, which are very difficult to achieve directly with organocatalytic methods. PMID:22650245

  11. Electrochemical study of nickel from urea-acetamide-LiBr low-temperature molten salt

    International Nuclear Information System (INIS)

    Highlights: • CV results show that the charge transfer process of Ni(II)/Ni in urea-acetamide-LiBr is irreversible. • The reduction process is a single step two-electron transfer process. • Chronoamperometry indicates that the reaction on tungsten electrode involves progressive nucleation. • EDS and XRD analyses confirm that the obtained deposits are pure nickel. -- Abstract: The electrochemical behavior of nickel was studied by cyclic voltammetry and chronoamperometry techniques at 353 K using a tungsten electrode in urea-acetamide-LiBr low-temperature molten salt. The cyclic voltammograms indicate that the reduction of Ni(II) to Ni proceeds via a single-step, two-electron transfer process. Chronoamperometric measurements show that the electrodeposition of nickel on the tungsten electrode involves three-dimensional (3D) progressive nucleation under diffusion-controlled growth at 353 K. Nickel coatings were prepared at different cathodic potentials (−0.70 to −0.85 V) and different temperatures (343–373 K) in urea-acetamide-LiBr molten salt. The deposits were characterized by scanning electron microscope (SEM), energy dispersive spectroscopy (EDS), and X-ray diffraction (XRD). The SEM images reveal that uniform, dense, and compact deposits were obtained at more positive cathodic potentials within the temperature range of 343–363 K. The EDS and XRD analyses confirm that the obtained deposits are pure nickel

  12. Peptide bond formation through gas-phase reactions in the interstellar medium: formamide and acetamide as prototypes

    Energy Technology Data Exchange (ETDEWEB)

    Redondo, Pilar; Barrientos, Carmen; Largo, Antonio, E-mail: predondo@qf.uva.es [Computational Chemistry Group, Departamento de Química Física, Facultad de Ciencias, Universidad de Valladolid, E-47011 Valladolid (Spain)

    2014-09-20

    A theoretical study of the reactions of NH{sub 4}{sup +} with formaldehyde and CH{sub 5}{sup +} with formamide is carried out. The viability of these gas-phase ion-molecule reactions as possible sources of formamide and acetamide under the conditions of interstellar medium is evaluated. We report a theoretical estimation of the reaction enthalpies and an analysis of their potential energy surfaces. Formation of protonated formamide from the reaction between ammonium cation and formaldehyde is an exothermic process, but all the channels located on the potential energy surface leading to this product present net activation energies. For the reaction between methanium and formamide, different products are possible from a thermodynamic point of view. An analysis of its potential energy surface showed that formation of protonated acetamide and amino acetaldehyde takes place through barrier-free paths. Therefore, this reaction could be a feasible source of acetamide and amino acetaldehyde in space.

  13. Oxidation Reactivity Channels for 2-(Pyridin-2-yl)-N,N-diphenyl-acetamides

    Energy Technology Data Exchange (ETDEWEB)

    Pailloux, Sylvie [University of New Mexico, Albuquerque; Binyamin, Iris [University of New Mexico, Albuquerque; Kim, Sung-jun [University of New Mexico, Albuquerque; Deck, Lorraine M. [University of New Mexico, Albuquerque; Rapko, Brian M. [Pacific Northwest National Laboratory (PNNL); Hay, Benjamin [ORNL; Duesler, Eileen N. [University of New Mexico, Albuquerque; Paine, Robert T. [University of New Mexico, Albuquerque

    2007-11-01

    Synthetic routes to 2-(pyridin-2-yl)-N,N-diphenylacetamide and 2-(6-methylpyridin-2-yl)-N,N-diphenyl-acetamide are described along with results from the chemical oxidation of these compounds with peracetic acid, m-chloroperbenzoic acid, and OXONE. In each case, oxidations generate four products in varying amounts depending on the oxidant and reaction conditions. Each product has been characterized by spectroscopic methods and the molecular structures of several of the new compounds have been confirmed by X-ray crystallography.

  14. SYNTHESIS OF BIOLOGICALLY ACTIVE 2-CHLORO-N-ALKYL/ARYL ACETAMIDE DERIVATIVES

    OpenAIRE

    S.A.Katke; S.V.Amrutkar; R.J.Bhor; M.V.Khairnar

    2011-01-01

    Medicinal chemistry plays an important role in development of drug for cure; maintain and improved health of human being. It is also equally important to design chemical entities for prevent the growth of micro-organism, which come in contact with human being in day-to-day life. We have synthesized 2-chloro-N-alkyl/aryl Acetamide derivatives with an aim as new bioactive agent, which can be used as anti microbial agents such as herbicides, antifungal, disinfectant. The present study involves t...

  15. Electrochemical studies on La-Co alloy film in acetamide-urea-NaBr melt system

    Institute of Scientific and Technical Information of China (English)

    GUO Cheng-yu; WANG Jian-chao; CHEN Bi-qing; WANG Jing-gui

    2005-01-01

    The kinetics of La-Co alloy film in acetamide-urea-NaBr molten salt electrolyte at 353 K was investigated. It is shown that the reduction of Co( Ⅱ ) to Co is irreversible reaction with the transfer coefficient of 0.28 and the diffusion coefficient of 7.46 × 10-5cm2/s. While La( Ⅲ ) cannot be reduced to La directly; but can be codeposited with cobalt. The content of La in the uncrystallized La-Co alloy film increases with increasing cathodic overpotential, molar ratio of La3+ to Co2+ and electrolysis time as well, and reaches the maximum of 66.32%.

  16. Acetamide Derivatives with Antioxidant Activity and Potential Anti-Inflammatory Activity

    Directory of Open Access Journals (Sweden)

    Giuseppina Tommonaro

    2010-03-01

    Full Text Available This study reports the synthesis and antioxidant activity of some new acetamide derivatives. The compounds’ structures were elucidated by NMR analysis and their melting points were measured. The in vitro antioxidant activity of these compounds was tested by evaluating the amount of scavenged ABTS radical and estimating ROS and NO production in tBOH- or LPS-stimulated J774.A1 macrophages. All compounds were tested for their effect on cell viability by an MTT assay and by a Brine Shrimp Test.

  17. Elucidation of Structural Elements for Selectivity across Monoamine Transporters: Novel 2-[(Diphenylmethyl)sulfinyl]acetamide (Modafinil) Analogues

    DEFF Research Database (Denmark)

    Okunola-Bakara, Oluyomi; Cao, Jianjing; Kopajtic, Theresa;

    2014-01-01

    2-[(Diphenylmethyl)sulfinyl]acetamide (modafinil, (±)-1) is a unique dopamine uptake inhibitor that binds the dopamine transporter (DAT) differently than cocaine and may have potential for the treatment of psychostimulant abuse. To further investigate structural requirements for this divergent...

  18. Colorimetric sensing of iodide based on triazole-acetamide functionalized gold nanoparticles

    International Nuclear Information System (INIS)

    We have modified gold nanoparticles (AuNPs) with triazole acetamide to obtain a material for the sensitive and selective colorimetric determination of iodide. The functionalized AuNPs were prepared by a reductive single chemical step using a Cu(I)-catalyzed click reaction. The presence of iodide ions induces the aggregation of these AuNPs and results in a color change from wine-red to purple. The iodide-induced aggregation can be detected visually with bare eyes, but also by photometry. The detection limit is as low as 15 nM. The method displays excellent selectivity for iodide over other anions due to the selective interaction with the amido groups of the triazole. The method was applied to the determination of iodide in spiked lake waters. (author)

  19. Biosynthesis of indole-3-acetic acid via the indole-3-acetamide pathway in Streptomyces spp.

    Science.gov (United States)

    Manulis, S; Shafrir, H; Epstein, E; Lichter, A; Barash, I

    1994-05-01

    Various Streptomyces spp. including S. violaceus, S. scabies, S. griseus, S. exfoliatus, S. coelicolor and S. lividans secrete indole-3-acetic acid (IAA) when fed with L-tryptophan (Trp). Production of IAA was detected in Streptomyces strains causing potato scab as well as in non-pathogenic strains. The pathways for IAA synthesis from Trp were investigated in S. violaceus and S. exfoliatus. Indole-3-acetamide (IAM), indole-3-lactic acid (ILA), indole-3-ethanol (IEt) and IAA were identified by HPLC and GC-MS. Streptomyces cells were capable of catabolizing IAM, ILA, IEt and indole-3-acetaldehyde (IAAId) into IAA. Incorporation of radioactivity into IAM, IAA and ILA but not IEt was detected when cells were fed with L-[3-14C]tryptophan. Results indicate the presence of the IAM pathway (Trp-->IAM-->IAA) and the possible presence of additional pathways for IAA biosynthesis in Streptomyces. PMID:8025670

  20. Changes in concentrations of triazine and acetamide herbicides by bank filtration, ozonation, and chlorination in a public water supply

    Science.gov (United States)

    Verstraeten, Ingrid M.; Thurman, E.M.; Lindsey, M.E.; Lee, E.C.; Smith, R.D.

    2002-01-01

    The changes in triazine and acetamide concentrations in water during natural and artificial treatment by bank filtration, ozonation, filtration, and chlorination were measured at the well field and drinking water treatment plant of Lincoln, Nebraska, USA. The city's groundwater supply is affected by induced infiltration and transport of triazines and acetamide herbicides from the Platte River in late spring and early summer. The objective of the study was to evaluate the effect of infiltration and treatment on the presence of triazines and acetamides in drinking water. Samples of river water, well water, and public supply water at various stages of water treatment were collected from 1997-1999 during spring-runoff when the presence of herbicides in the Platte River is largest. In 1999, parent compounds were reduced by 76% of the concentration present in river water (33% by bank filtration, 41% by ozonation, and 1.5% by chlorination). Metabolites of herbicides for which analytical techniques existed were reduced by 21% (plus 26% by bank filtration, minus 23% by ozonation, and minus 24% by chlorination). However, increases in concentrations of specific metabolite compounds were identified after bank filtration and ozonation. After bank filtration, increases in cyanazine amide, cyanazine acid, and deethylcyanazine acid were identified. After ozonation, concentrations of deisopropylatrazine, deethylatrazine, didealkylatrazine, atrazine amide-I, hydroxydeethylatrazine, hydroxydeisopopylatrazine, deethylcyanazine acid, and deethylcyanazine increased. Concentrations of cyanazine acid and ethanesulfonic and oxanilic acids of acetamides decreased during ozonation. Our findings suggest that bank filtration and ozonation of water in part can shift the assessment of risk to human health associated with the consumption of the water from the parent compounds to their degradation products.

  1. Synthesis of N-(6-Arylbenzo[d]thiazole-2-acetamide Derivatives and Their Biological Activities: An Experimental and Computational Approach.

    Science.gov (United States)

    Gull, Yasmeen; Rasool, Nasir; Noreen, Mnaza; Altaf, Ataf Ali; Musharraf, Syed Ghulam; Zubair, Muhammad; Nasim, Faiz-Ul-Hassan; Yaqoob, Asma; DeFeo, Vincenzo; Zia-Ul-Haq, Muhammad

    2016-01-01

    A new series of N-(6-arylbenzo[d]thiazol-2-yl)acetamides were synthesized by C-C coupling methodology in the presence of Pd(0) using various aryl boronic pinacol ester/acids. The newly synthesized compounds were evaluated for various biological activities like antioxidant, haemolytic, antibacterial and urease inhibition. In bioassays these compounds were found to have moderate to good activities. Among the tested biological activities screened these compounds displayed the most significant activity for urease inhibition. In urease inhibition, all compounds were found more active than the standard used. The compound N-(6-(p-tolyl)benzo[d]thiazol-2-yl)acetamide was found to be the most active. To understand this urease inhibition, molecular docking studies were performed. The in silico studies showed that these acetamide derivatives bind to the non-metallic active site of the urease enzyme. Structure-activity studies revealed that H-bonding of compounds with the enzyme is important for its inhibition. PMID:26927044

  2. Blending Behavior of Polysulfone, Polyvinyl Acetate and Amines in Dimethyl Acetamide Solvent

    Directory of Open Access Journals (Sweden)

    Asim Mushtaq

    2014-02-01

    Full Text Available In this study, research will be carried out to classify the blending behavior of glassy and rubbery polymer in solvent with amines. Commercially preface of a polymer prepared from a new monomer is uncertain and enormously expensive. A strategy to introduce new products into the market without a large investment is to take dissimilar polymers, amines and blend them together to make a new product with unique properties. The blending of polyvinyl acetate, polysulfone and diethanol amine, methyl diethanol amine, mono ethanol amine are examined with dimethyl acetamide solvent, which gives the results of appearance, pH and viscosity values by using measuring device viscometer and general pH testing technique. Through getting these results, the intrinsic miscibility of the mixture was finally established which shows that the homogenous or heterogeneous blends are depending on the blend preparation method and percentage of polymers and amines. The achievement of this advance has been restricted, because the mechanical properties of the blend with amines are classically worse than a simple mixing law would predict.

  3. Dielectric relaxation studies of N,N-dimethyl formamide and N,N-dimethyl acetamide on complexation with phenols

    International Nuclear Information System (INIS)

    Dielectric absorption studies of H-bonded complexes of N,N-dimethyl formamide and N,N-dimethyl acetamide with p-cresol, p-chlorophenol, 2,4-dichlorophenol and p-nitrophenol in benzene have been made at 308 K using 9.37 GHz dielectric relaxation set up. The validity of the single frequency equation of Higasi et al. for multiple relaxation time τ(1) is found to be function of the hydrogen bonding strength of the phenolic hydrogen, whereas the group rotation relaxation time τ(2) is a function of the steric interactions of the proton donor. The relaxation time is maximum at 50:50 mol% ratio

  4. Development and validation of HPLC method for the resolution of drug intermediates: DL-3-Phenyllactic acid, DL-O-acetyl-3-phenyllactic acid and (+/-)-mexiletine acetamide enantiomers.

    Science.gov (United States)

    Tekewe, Alemu; Singh, Sawraj; Singh, Manpreet; Mohan, Utpal; Banerjee, U C

    2008-03-15

    Sensitive and specific, high-performance liquid chromatography (HPLC) methods have been developed and validated for linearity, accuracy and precision for the quantification of dl-3-phenyllactic acid, dl-O-acetyl-3-phenyllactic acid and (+/-)-mexiletine acetamide enantiomers. Chromatographic separations were performed on a Chiralcel OJ-H column (0.46 mm x 250 mm, 5 microm, Daicel Chemical Industries, Japan) based on cellulose tris-(4-methyl benzoate) chiral stationary phase. The mobile phase consists of hexane and isopropanol (IPA) in the ratio of 90:10 containing 0.1% trifluoroacetic acid (in case of dl-3-phenyllactic acid and dl-O-acetyl-3-phenyllactic acid) and hexane and IPA (95:5) containing 0.1% triethylamine (in case of (+/-)-mexiletine acetamide) and the flow rate was set at 0.5 ml/min at 25 degrees C. The detection was carried out at 261 nm for dl-3-phenyllactic acid and dl-O-acetyl-3-phenyllactic acid and at 254 nm for (+/-)-mexiletine acetamide. The developed methods were utilized for monitoring the progress of lipase catalyzed enantioselective synthesis of O-acetyl-3-phenyllactic acid and mexiletine acetamide from dl-3-phenyllactic acid and (+/-)-mexiletine, respectively. PMID:18371874

  5. Collective dynamic dipole moment and orientation fluctuations, cooperative hydrogen bond relaxations, and their connections to dielectric relaxation in ionic acetamide deep eutectics: Microscopic insight from simulations.

    Science.gov (United States)

    Das, Suman; Biswas, Ranjit; Mukherjee, Biswaroop

    2016-08-28

    The paper reports a detailed simulation study on collective reorientational relaxation, cooperative hydrogen bond (H-bond) fluctuations, and their connections to dielectric relaxation (DR) in deep eutectic solvents made of acetamide and three uni-univalent electrolytes, lithium nitrate (LiNO3), lithium bromide (LiBr), and lithium perchlorate (LiClO4). Because cooperative H-bond fluctuations and ion migration complicate the straightforward interpretation of measured DR timescales in terms of molecular dipolar rotations for these conducting media which support extensive intra- and inter-species H-bonding, one needs to separate out the individual components from the overall relaxation for examining the microscopic origin of various timescales. The present study does so and finds that reorientation of ion-complexed acetamide molecules generates relaxation timescales that are in sub-nanosecond to nanosecond range. This explains in molecular terms the nanosecond timescales reported by recent giga-Hertz DR measurements. Interestingly, the simulated survival timescale for the acetamide-Li(+) complex has been found to be a few tens of nanosecond, suggesting such a cation-complexed species may be responsible for a similar timescale reported by mega-Hertz DR measurements of acetamide/potassium thiocyanate deep eutectics near room temperature. The issue of collective versus single particle relaxation is discussed, and jump waiting time distributions are determined. Dependence on anion-identity in each of the cases has been examined. In short, the present study demonstrates that assumption of nano-sized domain formation is not required for explaining the DR detected nanosecond and longer timescales in these media. PMID:27586932

  6. Fluorescence spectroscopic studies of (acetamide + sodium/potassium thiocyanates) molten mixtures: composition and temperature dependence.

    Science.gov (United States)

    Guchhait, Biswajit; Gazi, Harun Al Rasid; Kashyap, Hemant K; Biswas, Ranjit

    2010-04-22

    Steady state and time-resolved fluorescence spectroscopic techniques have been used to explore the Stokes' shift dynamics and rotational relaxation of a dipolar solute probe in molten mixtures of acetamide (CH(3)CONH(2)) with sodium and potassium thiocyanates (Na /KSCN) at T approximately 318 K and several other higher temperatures. The dipolar solute probe employed for this study is coumarin 153 (C153). Six different fractions (f) of KSCN of the following ternary mixture composition, 0.75 CH(3)CONH(2) + 0.25[(1 - f)NaSCN + fKSCN], have been considered. The estimated experimental dynamic Stokes' shift for these systems ranges between 1800 and 2200 cm(-1) (+/-250 cm(-1)), which is similar to what has been observed with the same solute probe in several imidazolium cation based room temperature ionic liquids (RTIL) and in pure amide solvents. Interestingly, this range of estimated Stokes' shift, even though not corresponding to the megavalue of static dielectric constant reported in the literature for a binary mixture of molten CH(3)CONH(2) and NaSCN, exhibits a nonmonotonic KSCN concentration dependence. The magnitudes of the dynamic Stokes' shift detected in the present experiments are significantly less than the estimated ones, as nearly 40-60% of the total shift is missed due to the limited time resolution employed (full-width at half-maximum of the instrument response function approximately 70 ps). The solvation response function, constructed from the detected shifts in these systems, exhibits triexponential decay with the fastest time constant (tau(1)) in the 10-20 ps range, which might be much shorter if measured with a better time resolution. The second time constant (tau(2)) lies in the 70-100 ps range, and the third one (tau(3)) ranges between 300 and 800 ps. Both these time constants (tau(2) and tau(3)) show alkali metal ion concentration dependence and exhibit viscosity decoupling at higher viscosity in the NaSCN-enriched region. Time dependent rotational

  7. Conformational analysis of some N,N-diethyl-2-[(4'-substituted) phenylthio] acetamides.

    Science.gov (United States)

    Vinhato, Elisângela; Olivato, Paulo R; Zukerman-Schpector, Julio; Dal Colle, Maurizio

    2013-11-01

    The conformational analysis of some N,N-diethyl-2[(4'-substituted)phenylthio]acetamides bearing the substituents OMe 1, Me 2, H 3, Cl 4, Br 5 and NO26, was performed by νCO IR analysis, along with B3LYP/6-311++G(d,p) and Polarisable Continuum Model (PCM) calculations, as well as NBO analysis for 1, 3, and 6 and X-ray diffraction for 4. The results of the calculations indicated the existence of two stable conformation pairs, i.e. gauche (anti; syn) (most stable) and cis (anti; syn) in the gas phase. The gauche conformers were less polar with respect to the cis ones for 1 and 3, but more polar for 6. The most intense IR carbonyl doublet component observed at the lower frequency can be ascribed to the gauche conformers g(anti; syn) for 3-6 in n-C6H14, which is in agreement with the gauche and cis relative stabilities and frequencies resulting from the PCM calculations. Similarly, the single IR band for 1 and 2 in n-hexane may be attributed to the gauche conformers. The PCM calculations compared well with the IR data for the compounds in solution, showing that there is a progressive increase of the cis/gauche population ratio as the solvent polarity increases. The NBO analysis indicated that the gauche(anti; syn) conformation in the gas phase was stabilized by the relevant LPS4→πC2O1(∗),πC2O1→σC3S4(∗),σC3S4→πC2O1(∗),πC2O1(∗)→σC3S4(∗), and LPO1→σ(∗)C11H28 orbital interactions, which were absent in the cis(anti; syn) conformer. On the contrary, the cis conformer for derivatives 1, 3, and 6 were stabilized by the σC3-S4(∗)→σ(∗)C2N5 orbital interaction (through bond coupling), along with the additional LPO1→σ(∗)S4C10 interaction for 6. Moreover, the electrostatic repulsion between the C(δ+)S(δ-) and C(δ+)O(δ-) dipoles (Repulsive Field Effect) contributed to both the larger destabilization and increase of the νCO frequency of the cis conformer with respect to the gauche conformer. X-ray single crystal analysis indicates that

  8. Synthesis of N-(6-Arylbenzo[d]thiazole-2-acetamide Derivatives and Their Biological Activities: An Experimental and Computational Approach

    Directory of Open Access Journals (Sweden)

    Yasmeen Gull

    2016-02-01

    Full Text Available A new series of N-(6-arylbenzo[d]thiazol-2-ylacetamides were synthesized by C-C coupling methodology in the presence of Pd(0 using various aryl boronic pinacol ester/acids. The newly synthesized compounds were evaluated for various biological activities like antioxidant, haemolytic, antibacterial and urease inhibition. In bioassays these compounds were found to have moderate to good activities. Among the tested biological activities screened these compounds displayed the most significant activity for urease inhibition. In urease inhibition, all compounds were found more active than the standard used. The compound N-(6-(p-tolylbenzo[d]thiazol-2-ylacetamide was found to be the most active. To understand this urease inhibition, molecular docking studies were performed. The in silico studies showed that these acetamide derivatives bind to the non-metallic active site of the urease enzyme. Structure-activity studies revealed that H-bonding of compounds with the enzyme is important for its inhibition.

  9. Click-based synthesis and antitubercular evaluation of dibenzofuran tethered thiazolyl-1,2,3-triazolyl acetamides.

    Science.gov (United States)

    Surineni, Goverdhan; Yogeeswari, Perumal; Sriram, Dharmarajan; Kantevari, Srinivas

    2016-08-01

    A series of novel dibenzofuran tethered thiazolyl-1,2,3-triazolyl acetamides, designed by assembling antitubercular pharmacophoric fragments, dibenzofuran, 2-aminothiazole and substituted triazoles in one molecular architecture, were evaluated against Mycobacterium tuberculosis. The new analogues 6a-p accomplished in four step synthetic sequence utilizing click chemistry in the penultimate step, was fully characterized by their NMR and mass spectral data. Among the compounds 6a-p screened for in vitro antimycobacterial activity against Mycobacterium tuberculosis H37Rv, three compounds 6j (MIC: 1.56μg/mL); 6a and 6p (MIC: 3.13μg/mL) was found to be most active and exhibited lower cytotoxicity. Among these three, 6j could be a candidate to consider as a drug like hit analogue for further development. PMID:27317646

  10. 3,6-O-[N-(2-Aminoethyl)-acetamide-yl]-chitosan exerts antibacterial activity by a membrane damage mechanism.

    Science.gov (United States)

    Yan, Feilong; Dang, Qifeng; Liu, Chengsheng; Yan, Jingquan; Wang, Teng; Fan, Bing; Cha, Dongsu; Li, Xiaoli; Liang, Shengnan; Zhang, Zhenzhen

    2016-09-20

    A novel chitosan derivative, 3,6-O-[N-(2-aminoethyl)-acetamide-yl]-chitosan (AACS), was successfully prepared to improve water solubility and antibacterial activity of chitosan. AACS had good antibacterial activity, with minimum inhibitory concentrations of 0.25mg/mL, against Escherichia coli and Staphylococcus aureus. Cell membrane integrity, electric conductivity and NPN uptake tests showed that AACS caused quickly increasing the release of intracellular nucleic acids, the uptake of NPN, and the electric conductivity by damaging membrane integrity. On the other hand, hydrophobicity, cell viability and SDS-PAGE experiments indicated that AACS was able to reduce the surface hydrophobicity, the cell viability and the intracellular proteins through increasing membrane permeability. SEM observation further confirmed that AACS could kill bacteria via disrupting their membranes. All results above verified that AACS mainly exerted antibacterial activity by a membrane damage mechanism, and it was expected to be a new food preservative. PMID:27261735

  11. Synthesis, cytotoxic study and docking based multidrug resistance modulator potential analysis of 2-(9-oxoacridin-10(9H)-yl)-N-phenyl acetamides.

    Science.gov (United States)

    Kumar, Rajesh; Kaur, Maninder; Bahia, Malkeet Singh; Silakari, Om

    2014-06-10

    The present study describes the synthesis of fifteen 2-(9-oxoacridin-10(9H)-yl)-N-phenyl acetamide derivatives (13a-o) through condensation of 2-chloro-N-phenyl acetamides (12a-o) with acridone molecule (10). All the synthesized compounds were screened for their anti-cancer activity against three diverse cell lines including breast (MCF-7), cervical (HeLa) and lung adenocarcinoma (A-549) employing standard MTT assay. Among synthesized molecules, 13k and 13l showed good cytotoxicity activity against considered three cancer cell lines. Additionally, in silico studies of multidrug resistance modulator (MDR) effects of these compounds was performed by docking simulation in the ATP binding site of P-gp. The results of docking simulation displayed important interactions of these molecules in the active site of this protein and predicted their MDR modulator behavior. PMID:24769346

  12. Distinct molecular structures and hydrogen bond patterns of α,α-diethyl-substituted cyclic imide, lactam, and acetamide derivatives in the crystalline phase

    Science.gov (United States)

    Krivoshein, Arcadius V.; Ordonez, Carlos; Khrustalev, Victor N.; Timofeeva, Tatiana V.

    2016-10-01

    α,α-Dialkyl- and α-alkyl-α-aryl-substituted cyclic imides, lactams, and acetamides show promising anticonvulsant, anxiolytic, and anesthetic activities. While a number of crystal structures of various α-substituted cyclic imides, lactams, and acetamides were reported, no in-depth comparison of crystal structures and solid-state properties of structurally matched compounds have been carried out so far. In this paper, we report molecular structure and intermolecular interactions of three α,α-diethyl-substituted compounds - 3,3-diethylpyrrolidine-2,5-dione, 3,3-diethylpyrrolidin-2-one, and 2,2-diethylacetamide - in the crystalline phase, as studied using single-crystal X-ray diffraction and IR spectroscopy. We found considerable differences in the patterns of H-bonding and packing of the molecules in crystals. These differences correlate with the compounds' melting points and are of significance to physical pharmacy and formulation development of neuroactive drugs.

  13. Synthesis of nitro(benzo)thiazole acetamides and in vitro antiprotozoal effect against amitochondriate parasites Giardia intestinalis and Trichomonas vaginalis.

    Science.gov (United States)

    Navarrete-Vázquez, Gabriel; Chávez-Silva, Fabiola; Colín-Lozano, Blanca; Estrada-Soto, Samuel; Hidalgo-Figueroa, Sergio; Guerrero-Álvarez, Jorge; Méndez, Sara T; Reyes-Vivas, Horacio; Oria-Hernández, Jesús; Canul-Canché, Jaqueline; Ortiz-Andrade, Rolffy; Moo-Puc, Rosa

    2015-05-01

    We synthesized four 5-nitrothiazole (1-4) and four 6-nitrobenzothiazole acetamides (5-8) using an easy two step synthetic route. All compounds were tested in vitro against amitochondriate parasites Giardia intestinalis and Trichomonas vaginalis, showing excellent antiprotozoal effects. IC₅₀'s of the most potent compounds range from nanomolar to low micromolar order, being more active than their drugs of choice. Compound 1 (IC₅₀=122 nM), was 44-times more active than Metronidazole, and 10-fold more effective than Nitazoxanide against G. intestinalis and showed good trichomonicidal activity (IC₅₀=2.24 μM). This compound did not display in vitro cytotoxicity against VERO cells. The in vitro inhibitory effect of compounds 1-8 and Nitazoxanide against G. intestinalis fructose-1,6-biphosphate aldolase (GiFBPA) was evaluated as potential drug target, showing a clear inhibitory effect over the enzyme activity. Molecular docking of compounds 1, 4 and Nitazoxanide into the ligand binding pocket of GiFBPA, revealed contacts with the active site residues of the enzyme. Ligand efficiency metrics of 1 revealed optimal combinations of physicochemical and antiprotozoal properties, better than Nitazoxanide.

  14. Dielectric relaxation of ethanol and -methyl acetamide polar mixture in C6H6 at 9.90 GHz

    Indian Academy of Sciences (India)

    S Sahoo; T R Middya; S K Sit

    2014-10-01

    Debye relaxation times $(_{jk})$ and dipole moments $(_{jk})$ of binary ($jk$) polar mixtures of ethanol (EtOH) and -methyl acetamide (NMA) dissolved in benzene(i) are studied by studying conductivity of solution at 9.90 GHz for different temperatures, different mole fractions ($x_j$) of ethanol and different weight fractions $(w_{jk})$ of the mixtures, respectively. The variation of $_{jk}−x_j$ from linear slope of imaginary ($''_{ijk}$) against real ($'_{ijk}$) part of total conductivity ($^{*}_{ijk}$) curve reveals solute–solute (dimer) or solute–solvent (monomer) molecular associations up to $x_j$ = 0.0−0.3 and thereafter, solute–solvent molecular associations. $_{jk}$s from the ratio of slopes of $''_{ijk}$−w_{jk}$ and $'_{ijk}$−w_{jk}$ curves exhibit solute–solvent molecular association for all $x_j$s which are consistent with the $_{jk}−x_j$ curves at all temperatures except at 35°C. This signifies the validity of both the proposed methods in estimating and . The molecular dynamics of the polar mixture are ascertained from Eyring rate theory. Theoretical dipole moments from bond angles and bond moments ($_{\\text{theo}}$) are also calculated to predict associational aspects.

  15. Enantioselective synthesis and teratogenicity of propylisopropyl acetamide, a CNS-active chiral amide analogue of valproic acid.

    Science.gov (United States)

    Spiegelstein, O; Bialer, M; Radatz, M; Nau, H; Yagen, B

    1999-01-01

    Propylisopropyl acetamide (PID), an amide analogue of the major antiepileptic drug valproic acid (VPA), possesses favorable anticonvulsant and CNS properties. PID contains one chiral carbon atom and therefore exists in two enantiomeric forms. The purpose of this work was to synthesize the two PID enantiomers and evaluate their enantiospecific teratogenicity. Enantioselective synthesis of PID enantiomers was achieved by coupling valeroyl chloride with optically pure (4S)- and (4R)-benzyl-2-oxazolidinone chiral auxiliaries. The two oxazolidinone enolates were alkylated with isopropyl triflate, hydrolyzed, and amidated to yield (2R)- and (2S)-PID. These two PID enantiomers were obtained with excellent enantiomeric purity, exceeding 99.4%. Unlike VPA, both (2R)- and (2S)-PID failed to exert teratogenic effects in NMRI mice following a single 3 mmol/kg subcutaneous injection. From this study we can conclude that individual PID enantiomers do not demonstrate stereoselective teratogenicity in NMRI mice. Due to its better anticonvulsant activity than VPA and lack of teratogenicity, PID (in a stereospecific or racemic form) has the potential to become a new antiepileptic and CNS drug.

  16. Density relaxation and particle motion characteristics in a non-ionic deep eutectic solvent (acetamide + urea): Time-resolved fluorescence measurements and all-atom molecular dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Das, Anuradha; Das, Suman; Biswas, Ranjit, E-mail: ranjit@bose.res.in [Chemical, Biological and Macromolecular Sciences, S. N. Bose National Centre for Basic Sciences, Block-JD, Sector-III, Salt Lake, Kolkata, West Bengal 700098 (India)

    2015-01-21

    Temperature dependent relaxation dynamics, particle motion characteristics, and heterogeneity aspects of deep eutectic solvents (DESs) made of acetamide (CH{sub 3}CONH{sub 2}) and urea (NH{sub 2}CONH{sub 2}) have been investigated by employing time-resolved fluorescence measurements and all-atom molecular dynamics simulations. Three different compositions (f) for the mixture [fCH{sub 3}CONH{sub 2} + (1 − f)NH{sub 2}CONH{sub 2}] have been studied in a temperature range of 328-353 K which is ∼120-145 K above the measured glass transition temperatures (∼207 K) of these DESs but much lower than the individual melting temperature of either of the constituents. Steady state fluorescence emission measurements using probe solutes with sharply different lifetimes do not indicate any dependence on excitation wavelength in these metastable molten systems. Time-resolved fluorescence anisotropy measurements reveal near-hydrodynamic coupling between medium viscosity and rotation of a dissolved dipolar solute. Stokes shift dynamics have been found to be too fast to be detected by the time-resolution (∼70 ps) employed, suggesting extremely rapid medium polarization relaxation. All-atom simulations reveal Gaussian distribution for particle displacements and van Hove correlations, and significant overlap between non-Gaussian (α{sub 2}) and new non-Gaussian (γ) heterogeneity parameters. In addition, no stretched exponential relaxations have been detected in the simulated wavenumber dependent acetamide dynamic structure factors. All these results are in sharp contrast to earlier observations for ionic deep eutectics with acetamide [Guchhait et al., J. Chem. Phys. 140, 104514 (2014)] and suggest a fundamental difference in interaction and dynamics between ionic and non-ionic deep eutectic solvent systems.

  17. Synthesis and evaluation of 2-(5-(aryl)-1,3,4-oxadiazol-2-ylthio)-N-(3-(trifluoromethyl)phenyl)acetamides and N-(4-chloro-3-fluorophenyl)-2-(5-(aryl)-1,3,4-oxadiazol-2-ylthio)acetamides as antimicrobial agents

    Indian Academy of Sciences (India)

    Kalpesh Parikh; Deepkumar Joshi

    2014-05-01

    A series of 2-mercapto-5-phenyl-1,3,4-oxadiazole derivatives have been condensed with different phenyl acetamide derivatives possessing fluorine atom at meta position; resulting in the formation of 2-(5-aryl- 1,3,4-oxadiazol-2-ylthio)-N-(3-(trifluoromethyl)phenyl)acetamide (5a-j) and N-(4-chloro-3-fluorophenyl)-2-(5-aryl-1,3,4-oxadiazol-2-ylthio)acetamide (5k-t) derivatives. The antimicrobial properties of the synthesized entities (5a-t) measured as their MIC (Minimum Inhibitory Concentration) values were evaluated by using the broth dilution method against Gram-positive bacteria (S. aureus and E. faecalis), Gram-negative bacteria (E. coli and P. aeruginosa) and fungi (C. albicans and A. niger). The results of antimicrobial activities (in g/ml) revealed the fact that the compounds 5a and g bearing a maximum number of fluorine atoms showed the highest potency among the synthesized compounds against the broad panel of bacterial and fungal strains. The presence of fluorine atom at the meta position in the phenyl ring of final derivatives (5a-t) brought about an enhancement of their antimicrobial properties to a notable extent.

  18. Evaluation of Stability of Complexes of Inner Transition Metal Ions with 2-Oxo-1-pyrrolidine Acetamide and Role of Systematic Errors

    OpenAIRE

    2011-01-01

    BEST FIT models were used to study the complexation of inner transition metal ions like Y(III), La(III), Ce(III), Pr(III), Nd(III), Sm(III), Gd(III), Dy(III) and Th(IV) with 2-oxo-1-pyrrolidine acetamide at 30 °C in 10%, 20, 30, 40, 50% and 60% v/v dioxane-water mixture at 0.2 M ionic strength. Irving Rossotti titration method was used to get titration data. Calculations were carried out with PKAS and BEST Fortran IV computer programs. The expected species like L, LH+, ML, ML2 and ML(OH)3, we...

  19. Molecular cloning and characterization of an amidase from Arabidopsis thaliana capable of converting indole-3-acetamide into the plant growth hormone, indole-3-acetic acid

    OpenAIRE

    Pollmann, Stephan; Neu, Daniel; Weiler, Elmar W.

    2003-01-01

    Acylamidohydrolases from higher plants have not been characterized or cloned so far. AtAMI1 is the first member of this enzyme family from a higher plant and was identified in the genome of Arabidopsis thaliana based on sequence homology with the catalytic-domain sequence of bacterial acylamidohydrolases, particularly those that exhibit indole-3-acetamide amidohydrolase activity. AtAMI1 polypeptide and mRNA are present in leaf tissues, as shown by immunoblotting and RT-PCR, respectively. AtAM...

  20. Electrochemical preparation of few layer-graphene nanosheets via reduction of oriented exfoliated graphene oxide thin films in acetamide-urea-ammonium nitrate melt under ambient conditions

    Energy Technology Data Exchange (ETDEWEB)

    Dilimon, V.S.; Sampath, S., E-mail: sampath2562@gmail.co

    2011-01-31

    Electrochemical reduction of exfoliated graphene oxide, prepared from pre-exfoliated graphite, in acetamide-urea-ammonium nitrate ternary eutectic melt results in few layer-graphene thin films. Negatively charged exfoliated graphene oxide is attached to positively charged cystamine monolyer self-assembled on a gold surface. Electrochemical reduction of the oriented graphene oxide film is carried out in a room temperature, ternary molten electrolyte. The reduced film is characterized by atomic force microscopy (AFM), conductive AFM, Fourier-transform infrared spectroscopy and Raman spectroscopy. Ternary eutectic melt is found to be a suitable medium for the regulated reduction of graphene oxide to reduced graphene oxide-based sheets on conducting surfaces.

  1. Occurrence of isoxaflutole, acetamide, and triazine herbicides and their degradation products in 10 Iowa rivers draining to the Mississippi and Missouri Rivers, 2004

    Science.gov (United States)

    Scribner, Elisabeth A.; Meyer, Michael T.; Kalkhoff, Stephen J.

    2006-01-01

    During 2004, a study to document the occurrence of herbicides and herbicide degradation products was conducted for 10 major Iowa rivers draining to the Missouri and Mississippi Rivers. Seventy-five water-quality samples were collected to measure isoxaflutole, acetamide, and triazine herbicides and their herbicide degradation products. An analytical method to measure isoxaflutole and its degradation products, diketonitrile and benzoic acid, was developed by the U.S. Geological Survey Organic Geochemistry Research Laboratory in Lawrence, Kansas, using vacuum manifold solid-phase extraction and liquid chromatography/mass spectrometry/mass spectrometry and is described in this report.

  2. Synthetic and 1H and 13C NMRSpectral Studies on N-(Mono-substitutedphenyl)- acetamides and Substituted Acetamides, 2/3/4-YC6H4NH-COCH3-iXi (Y = CH3, F, Cl, Br, NO2; X = Cl, CH3; i = 0, 1, 2, 3)

    Science.gov (United States)

    Gowda, Basavalinganadoddy Thimme; Lakshmipathy, Shilpa; Lakshmipathy, Jayalakshmi K.

    2006-11-01

    Nineteen N-(2/3/4-methyl/halo/nitro-phenyl)-acetamides and substituted acetamides, 2/3/4- YC6H4NH-CO-CH3-iXi (Y = CH3, F, Cl, Br or NO2; X = Cl or CH3 and i = 0, 1, 2 or 3), have been prepared, characterized, and their 1H and 13C NMR spectra in solution measured and correlated. 1H and 13C NMR chemical shifts were assigned to the protons and carbon atoms, respectively, in line with those for similar compounds. Since the chemical shifts are dependent on the electron density around the nucleus or associated with the atom to which it is bound, the incremental shifts of the aromatic protons or carbon atoms due to -NH-CO-CH3-iXi and -CO-CH3-iXi (X = Cl or CH3 and i = 0, 1, 2, 3) in all the N-phenyl-substituted acetamides, C6H5NH-CO-CH3-iXi, are calculated by comparing the proton or carbon chemical shifts of these compounds with those of benzene or aniline. The incremental shifts due to the groups in the parent compounds have also been computed by comparing the chemical shifts of the protons or carbon atoms in these compounds with those of benzene or aniline, respectively. The computed incremental shifts and other data were used to calculate the 1H and 13C NMR chemical shifts of the substituted compounds in three different ways. The calculated chemical shifts by the three methods compared well with each other and with the observed chemical shifts, testing the validity of the principle of additivity of the substituent effects in these compounds. The variation of 1H NMR chemical shifts of either the aromatic or N-H protons, with the substituents in N-(phenyl)- and N-(2/3/4-chloro/methylphenyl)-acetamides and substituted acetamides did not follow the same trend, while the variation of the 13C NMR chemical shifts of C-1 and C=O carbon atoms and those of alkyl carbon atoms of these compounds followed more or less the same trend.

  3. Sorption-Desorption Behavior of Newly synthesized N-(1H-Benzimidazole -2 ylmethyl) Acetamide (ABNZ) on Selected Soils and its Antifungal activity

    International Nuclear Information System (INIS)

    A batch equilibrium method has been utilized to investigate the adsorption-desorption behavior of a versatile commercially available fungicide N-(1H-benzimidazole-2ylmethyl) acetamide (ABNZ) on four Pakistani soils geographically distant, from hilly to desert areas. Both qualitative and quantitative analysis has been done for sorption-desorption behavior of ABNZ. These analyses are done in the different concentration of fungicide (0-0.25, 0.25-0.5, 0.5-0.75). Based on statistical analysis ABNZ execute the Freundlich adsorption isotherm in all four tested soils having values of slope n<1 resembling the L-type curve. The distribution co-efficient K/sub d(ads)/ ranges from (2.66 to 12.42 ml/meu g/sup -1/) indicating low adsorption of ABNZ overall. Sorption increases with soil organic carbon content, exhibited greater degree of adsorption for hilly soil and least adsorption on sandy soil of Multan, Punjab. Desorption studies reveal that the adsorbed fungicide is firmly retained by soil particles and present a certain degree of irreversibility. The results indicate that the soil organic matters followed by clay content are the most important soil properties governing the fungicide sorption capacity. Compound N-(1H- benzimidazole -2-ylmethyl) acetamide (ABNZ) showed maximum antifungal activity compared to rest of the tested compound. This anti-fungal activity is substantial in comparison to other pesticides. It causes 40% inhibition of Microsporum canis and Fusarium solani. (author)

  4. VUV photoionization of acetamide studied by electron/ion coincidence spectroscopy in the 8-24 eV photon energy range

    KAUST Repository

    Schwell, Martin

    2012-01-01

    A VUV photoionization study of acetamide was carried out over the 8-24 eV photon energy range using synchrotron radiation and photoelectron/photoion coincidence (PEPICO) spectroscopy. Threshold photoelectron photoion coincidence (TPEPICO) measurements were also made. Photoion yield curves and branching ratios were measured for the parent ion and six fragment ions. The adiabatic ionization energy of acetamide was determined as I.E. (1 2A′) = (9.71 ± 0.02) eV, in agreement with an earlier reported photoionization mass spectrometry (PIMS) value. The adiabatic energy of the first excited state of the ion, 1 2A″, was determined to be ≈10.1 eV. Assignments of the fragment ions and the pathways of their formation by dissociative photoionization were made. The neutral species lost in the principal dissociative photoionization processes are CH 3, NH 2, NH 3, CO, HCCO and NH 2CO. Heats of formation are derived for all ions detected and are compared with literature values. Some astrophysical implications of these results are discussed. © 2011 Elsevier B.V. All rights reserved.

  5. Spectroscopic and theoretical studies of some N , N -diethyl-2-[(4‧-substituted)phenylsulfonyl]acetamides

    Science.gov (United States)

    Vinhato, Elisângela; Olivato, Paulo R.; Rodrigues, Alessandro; Zukerman-Schpector, Julio; Colle, Maurizio Dal

    2011-09-01

    The analysis of the IR carbonyl band of the N, N-diethyl-2-[(4'-substituted)phenylsulfonyl]acetamides Et 2NC(O)CH 2S(O) 2sbnd C 6H 4sbnd Y (Y = OMe 1, Me 2, H 3, Cl 4, Br 5, NO 26) supported by B3LYP/6-31G(d,p) calculations for 3, indicated the existence of three pairs ( anti and syn) of cis ( c) and gauche ( g1 and g2) conformers in the gas phase, being the gauche conformers significantly more stable than the cis ones. The anti geometry is more stable than the syn one, for each pair of cis and gauche conformers. The summing up of the orbital (NBO analysis) and electrostatic interactions justifies quite well the populations and the νCO frequencies of the anti and syn pairs of c, g1 and g2 conformers. The IR higher carbonyl frequency component whose population is ca. 10%, in CCl 4, may be ascribed to the least stable and most polar cis conformer pair (in the gas phase) and the lower frequency component whose population is ca. 90%, to the summing up of the populations of the two most stable and least polar gauche conformer pairs ( g1 and g2) (in the gas phase). The reversal of the cis( c)/ gauche ( g1 + g2) population ratio observed in chloroform ca. 60% ( cis)/40% ( gauche) and the occurrence of the most polar cis( c) conformer only, in acetonitrile, strongly suggests the coalescence of the two gauche components in a unique carbonyl band in solution. A further support to this rationalization is given by the single point PCM solvation model performed by HF/6-31G(d,p) method, which showed a progressive increase of the c/( g1 + g2) ratio going from gas to CCl 4, to CHCl 3 and to CH 3CN. X-ray single crystal analysis of 4 indicates that this compound assumes, in the solid state, the syn-clinal ( gauche) conformation with respect to the [O dbnd C sbnd CH 2sbnd S] moiety, and the most stable anti geometry relative to the [C(O)N(CH 2CH 3) 2] fragment. In order to obtain larger energy gain from the crystal packing the molecules of 4 are linked in centrosymmetric dimers

  6. Synthesis of 2-(3-methyl-2-oxoquinoxalin-1(2)-yl)acetamide-based azetidinone derivatives as potent antibacterial and antifungal agents

    Indian Academy of Sciences (India)

    Shiv Kumar; Nitin Kumar; Sushma Drabu; Md Akram Minhaj

    2013-01-01

    Twelve compounds belonging to series N-[3-chloro-2-oxo-4-(substituted)phenylazetidin-1-yl]-2-(3-methyl-2-oxoquinoxalin-1(2)-yl)acetamide (5a-l) were synthesized. These compounds were evaluated for their in vitro antibacterial against E. coli, S. aureus, K. pneumoniae, P. aeruginosa and antifungal activity against C. albicans, A. niger and A. flavus by cup-plate method. Structures of all the newly synthesized compounds were confirmed by their spectral data interpretation. Compound 5g having -dimethylaminophenyl group on 4-position of azetidinone ring attached to N-atom of acetamido group on 1-position of 3-methyl-1-quinoxaline-2-one, was found to be active against all the bacterial and fungal strains under investigation.

  7. Density functional studies of molecular structures of N-methyl formamide, N,N-dimethyl formamide, and N,N-dimethyl acetamide

    Indian Academy of Sciences (India)

    V Renugopalakrishnan; G Madrid; G Cuevas; A T Hagler

    2000-02-01

    Density functional theory was applied to the calculation of molecular structures of N-methyl formamide (NMF), N,N-dimethyl formamide (DMF), and N,Ndimethyl acetamide (DMA). DFT calculations on NMF, DMF, and DMA were performed using a combination of the local functional of Vosko, Wilk, and Nusair (VWN) with the nonlocal exchange functional of Becke and the nonlocal correlational functional of Lee, Yang, and Parr (BLYP). The adiabatic connection method (ACM) of Becke has also been used, for the first time, for the calculation of molecular structures of NMF, DMF, and DMA. The calculated molecular structures are in excellent agreement with the experimental geometries of NMF and DMA derived from gas-phase electron-diffraction studies. Sparse experimental data on the gas-phase geometry of DMF reported in the literature compares well with the DFT results on DMF. DFT emerges as a powerful method to calculate molecular structures.

  8. Study on Deactivation by Sulfur and Regeneration of Pd/C Catalyst in Hydrogenation of N-(3-nitro-4-methoxyphenyl) Acetamide

    Institute of Scientific and Technical Information of China (English)

    ZHANG Qunfeng; L(U) Jinghui; MA Lei; LU Chunshan; LIU Wei; LI Xiaonian

    2013-01-01

    Deactivation of Pd/C catalyst often occurs in liquid hydrogenation using industrial materials.For instance,the Pd/C catalyst is deactivated severely in the hydrogenation of N-(3-nitro-4-methoxyphenyl) acetamide.In this study,the chemisorption of sulfur on the surface of deactivated Pd/C was detected by energy dispersive spectrometer and X-ray photoelectron spectroscopy.Sulfur compounds poison the Pd/C catalyst and increase the formation of azo deposit,reducing the activity of catalyst.We report a mild method to regenerate the Pd/C catalyst:wash the deposit by N,N-dimethylformamide and oxidize the chemisorbed sulfur by hot air.The regenerated Pd/C catalyst can be reused at least ten runs with stable activity.

  9. SYNTHESIS OF N-(ALKYL OR ARYL-2-(1H-BENZOTRIAZOL-1-YL-ACETAMIDES AS SELECTIVE COX-2 INHIBITOR

    Directory of Open Access Journals (Sweden)

    Amruta Patil* and Gita Chaurasia

    2013-11-01

    Full Text Available Microwave assisted organic synthesis (MAOS has emerged as frontier in pharmaceutical research for synthesis of newer drugs and implementing GREEN chemistry. Arylacetamides are pharmaceutically interesting as they show various biological activities such as analgesic, local anesthetic, antiarthritic, antiarrhythmic activities, etc. In arylacetamides the nature of aromatic ring and its substituent is primary determinant for its activity. To serve this purpose, we have decided to substitute arylacetamide with benzotriazole which may exploit the analgesic potential of newly synthesized derivatives i.e N-(Alkyl or Aryl-2-(1H-benzotriazol-1-yl-acetamides and thus it may be helpful in reducing the pain without having side effect of ulcerogenicity.

  10. 2-[3,5-Bis-(2-fluorobenzylidene-4-piperidon-1-yl]-N-(4-fluorobenzyl-acetamide and Its Evaluation as an Anticancer Agent

    Directory of Open Access Journals (Sweden)

    Pallavi Lagisetty

    2013-01-01

    Full Text Available Synthesis of 2-[3,5-bis-(2-fluorobenzylidene-4-piperidon-1-yl]-N-(4-fluorobenzyl-acetamide, a derivative of 3,5-bis-(2-fluorobenzylidene-4-piperidone (EF24, as an antiproliferative and imageable compound is described. The radioactive derivative was synthesized in 40–45% radiochemical yield using N-[4-fluoro(18Fbenzyl]-2-bromoacetamide (NFLOBA as a radiolabeled synthon for coupling with EF24. Cell proliferation assays showed that 2-[3,5-bis-(2-fluorobenzylidene-4-piperidon-1-yl]-N-(4-fluorobenzyl-acetamide (NFLOBA-EF24 had antiproliferative efficacy similar to that of EF24 in lung adenocarcinoma H441 cells. 18F-NFLOBA-EF24 was investigated in normal rats for whole-body PET imaging and biodistribution. At necropsy after 1 h of injection, about 12% of injected compound was still circulating in blood; liver, kidney, and muscle were other tissues with moderate amounts of accumulation. In order to assess the tumor-suppressive activity, nonradioactive NFLOBA-EF24 was administered in nude rats carrying xenograft H441 tumor. After 15 days of treatment, the tumor size decreased by approximately 83% compared to the tumors in control rats. The tumor regression was also confirmed by molecular imaging of glucose metabolism with 18F- fluorodeoxyglucose. The results suggest that EF24 could be efficiently modified with 18F-labeled synthon NFLOBA for convenient PET imaging without altering the antitumor efficacy of the original compound. This study provides visual kinetics of synthetic curcuminoid EF24 by positron emission tomography for the first time.

  11. Kirkwood-Buff analysis of aqueous N-methylacetamide and acetamide solutions modeled by the CHARMM additive and Drude polarizable force fields.

    Science.gov (United States)

    Lin, Bin; Lopes, Pedro E M; Roux, Benoît; MacKerell, Alexander D

    2013-08-28

    Kirkwood-Buff analysis was performed on aqueous solutions of N-methylacetamide and acetamide using the Chemistry at HARvard Molecular Mechanics additive and Drude polarizable all-atom force fields. Comparison of a range of properties with experimental results, including Kirkwood-Buff integrals, excess coordination numbers, solution densities, partial molar values, molar enthalpy of mixing, showed both models to be well behaved at higher solute concentrations with the Drude model showing systematic improvement at lower solution concentrations. However, both models showed difficulties reproducing experimental activity derivatives and the excess Gibbs energy, with the Drude model performing slightly better. At the molecular level, the improved agreement of the Drude model at low solute concentrations is due to increased structure in the solute-solute and solute-solvent interactions. The present results indicate that the explicit inclusion of electronic polarization leads to improved modeling of dilute solutions even when those properties are not included as target data during force field optimization. PMID:24007020

  12. Rare earth complexes with a novel ligand N-(naphthalen-2-yl)- N-phenyl-2-(quinolin-8-yloxy)acetamide: Preparation and spectroscopic studies

    Science.gov (United States)

    Wu, Wei-Na; Tang, Ning; Yan, Lan

    2008-12-01

    Six complexes of rare earth nitrates (Ln = La, Sm, Eu, Gd, Tb, Dy) with a new amide type ligand, N-(naphthalen-2-yl)- N-phenyl-2-(quinolin-8-yloxy)acetamide (L) have been prepared and characterized by elemental analysis, conductivity measurements, IR and and 1H NMR spectra. Under excitation, Eu(III) and Sm(III) complexes exhibited strong red emissions. And the luminescence intensity of Sm(III) complex is higher than that of Eu(III) complex. Thus the Eu(III) and Sm(III) complexes are the potential light conversion agent. However, the Tb(III) and Dy(III) complexes cannot exhibit characteristic emissions of terbium and dysprosium ions, respectively. The results of phosphorescence spectrum show that the triplet-state energy level of the ligand matches better to the resonance level of Eu(III) than Tb(III) ion. In addition, the luminescence of the Eu(III) complex is also relatively strong in highly diluted tetrahydrofuran solution (2 × 10 -4 mol/L) compared with the powder. This is not only due to the solvate effects but also to the changes of the structure of the Eu(III) complex after being dissolved into the solvents. Furthermore, owing to the co-luminescence effect, the proper La(III) or Gd(III) doped Eu(III) complexes show stronger luminescence than the pure Eu(III) complex.

  13. Glass transition dynamics and conductivity scaling in ionic deep eutectic solvents: The case of (acetamide + lithium nitrate/sodium thiocyanate) melts

    Energy Technology Data Exchange (ETDEWEB)

    Tripathy, Satya N., E-mail: satyanarayantripathy@gmail.com; Wojnarowska, Zaneta; Knapik, Justyna; Paluch, Marian [Institute of Physics, University of Silesia, Uniwersytecka 4, 40-007 Katowice (Poland); Silesian Center for Education and Interdisciplinary Research, 75 Pulku Piechoty 1A, 41-500 Chorzow (Poland); Shirota, Hideaki [Department of Nanomaterial Science and Department of Chemistry, Chiba University, 1-33 Yayoi, Inage-ku, Chiba 263-8522 (Japan); Biswas, Ranjit [Department of Chemical, Biological and Macromolecular Sciences, S. N. Bose National Centre for Basic Sciences, JD Block, Sector III, Salt Lake, Kolkata 700098 (India)

    2015-05-14

    A detailed investigation on the molecular dynamics of ionic deep eutectic solvents (acetamide + lithium nitrate/sodium thiocyanate) is reported. The study was carried out employing dielectric relaxation spectroscopy covering seven decades in frequency (10{sup −1}-10{sup 6} Hz) and in a wide temperature range from 373 K down to 173 K, accessing the dynamic observables both in liquid and glassy state. The dielectric response of the ionic system has been presented in the dynamic window of modulus formalism to understand the conductivity relaxation and its possible connection to the origin of localized motion. Two secondary relaxation processes appear below glass transition temperature. Our findings provide suitable interpretation on the nature of secondary Johari-Goldstein process describing the ion translation and orientation of dipoles in a combined approach using Ngai’s coupling model. A nearly constant loss feature is witnessed at shorter times/lower temperatures. We also discuss the ac conductivity scaling behavior using Summerfield approach and random free energy barrier model which establish the time-temperature superposition principle. These experimental observations have fundamental importance on theoretical elucidation of the conductivity relaxation and glass transition phenomena in molten ionic conductors.

  14. A acetamida de pirrolidona como medicação auxiliar no tratamento da paralisia cerebral Pyrrolidone acetamide as an auxiliary drug in the treatment of cerebral palsy

    Directory of Open Access Journals (Sweden)

    Francisca Salete Pinheiro Chagas Ribeiro

    1976-06-01

    Full Text Available Vinte crianças, com diagnóstico de paralisia cerebral (PC e sob tratamento clássico, fisioterápico e pedagógico, receberam piracetam (acetamida de pirrolidona como medicação auxiliar. O objetivo foi melhorar os problemas de espasticidade, apredizagem, neurolabilidade, visando a um rendimento melhor do tratamento global da PC. O grupo medicado foi comparado com um grupo controle de 20 crianças que só eram objeto do tratamento habitual. A comparação mostrou resultados favoráveis no grupo medicado. A droga foi administrada na dose de 80 mg/kg/dia durante 10 semanas. Os critérios de avaliação dos resultados foram psicológicos, clínico, fisioterápico e pedagógico. A droga foi administrada em nova forma de apresentação: solução, para uso oral, a 6%.Twenty children, with the diagnosis of cerebral palsy (CP and under classical, physiotherapeutical and pedagogical, treatment, received piracetam (pyrrolidine acetamide as an auxiliary drug. The goal was to better spasticity, learning and nervous instability problems aiming at better results of over-all treatment of CP. The group that received the drug has been compared to a control group of 20 children treated by the customary treatment only. The comparison showed favourable results for the medicated group. The drug was administered in the dose of 80 mg/kg/day during 10 weeks. The criteria for evaluation have been psychological, clinical, physiotherapeutical and pedagogical. The drug has been given in a new form of presentation: 6% solution for oral use.

  15. Synthesis and antiproliferative evaluation of novel 2-(4H-1,2,4-triazole-3-ylthio)acetamide derivatives as inducers of apoptosis in cancer cells.

    Science.gov (United States)

    Kulabaş, Necla; Tatar, Esra; Bingöl Özakpınar, Özlem; Özsavcı, Derya; Pannecouque, Christophe; De Clercq, Erik; Küçükgüzel, İlkay

    2016-10-01

    In this study, a series of thiosemicarbazide derivatives 12-14, 1,2,4-triazol-3-thione derivatives 15-17 and compounds bearing 2-(4H-1,2,4-triazole-3-ylthio)acetamide structure 18-32 have been synthesized starting from phenolic compounds such as 2-naphthol, paracetamol and thymol. Structures and purity of the target compounds were confirmed by the use of their chromatographic and spectral data besides microanalysis. All of the synthesized new compounds 12-32 were evaluated for their anti-HIV activity. Among these compounds, three representatives 18, 19 and 25 were selected and evaluated by the National Cancer Institute (NCI) against the full panel of 60 human cancer cell lines derived from nine different cancer types. Antiproliferative effects of the selected compounds were demonstrated in human tumor cell lines K-562, A549 and PC-3. These compounds inhibited cell growth assessed by MTT assay. Compound 18, 19 and 25 exhibited anti-cancer activity with IC50 values of 5.96 μM (PC-3 cells), 7.90 μM (A549/ATCC cells) and 7.71 μM (K-562 cells), respectively. After the cell viability assay, caspase activation and Bcl-2 activity of the selected compounds were measured and the loss of mitochondrial membrane potential (MMP) was detected. Compounds 18, 19 and 25 showed a significant increase in caspase-3 activity in a dose-dependent manner. This was not observed for caspase-8 activity with compound 18 and 25, while compound 19 was significantly elevated only at the dose of 50 μM. In addition, all three compounds significantly decreased the mitochondrial membrane potential and expression of Bcl-2. PMID:27214512

  16. Synthesis and anti-Parkinson′s screening of some novel 2-(naphthalen-1-yl-N-[2-substituted (4-oxothiazolidin-3-yl]acetamide derivatives

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    S Gomathy

    2012-01-01

    Full Text Available Context: The objective of this study is to synthesize some novel 2-(naphthalen-1-yl-N-[2-substituted (4-oxothiazolidin-3-yl] acetamide derivatives and to study their anti-Parkinson′s activity. Materials and Methods: Ethyl (naphthalen-1-yl acetate (1 was prepared from naphthalene-1-yl acetic acid in ethanol. Condensation of ethyl (naphthalen-1-yl acetate (1 with an equimolar quantity of hydrazine hydrate in methanol afforded 2-(naphthalen-1-yl acetohydrazide (2. Compound 2 which on condensation with different aromatic aldehydes yielded respective Schiff bases (3a-e. The Schiff bases are then cyclised with mercaptoacetic acid in dioxane to yield the corresponding naphthalene bearing 4-thiazolidinone derivatives (4a-e. The structures of the synthesized compounds have been established based on their analytical and spectral data such as FT-IR, Mass and NMR spectroscopy. Results: The synthesized compounds were evaluated for their anti-Parkinson′s screening using in vitro free radical scavenging assay. Compounds 4c, 4d, and 4e showed potent free radical scavenging activity giving 82%, 74% and 76% respectively. Three compounds 4c, 4d and 4e were taken for in vivo anti-Parkinson′s screening by 6-Hydroxydopamine lesioned rat′s model (6-OHDA. Among these, one of the 4-thiazolidinone derivatives having a 3-nitro phenyl group at 2 nd position 4c exhibited maximum anti-Parkinson′s activity. Conclusion: Thiazolidinone derivatives showed significant anti-Parkinson′s activity in the 6-OHDA lesioned rat model. The estimated parameters were closely relevant to clinical parkinsonism, and the drug treatment protected the diseased brain of a rat. We appreciate further detailed studies with these drugs in anti-Parkinson′s pharmacology and toxicology.

  17. Methods of Analysis by the U.S. Geological Survey Organic Geochemistry Research Group?Determination of acetamide herbicides and their degradation products in water using online solid-phase extraction and liquid chromatography/mass spectrometry

    Science.gov (United States)

    Lee, E.A.; Strahan, A.P.

    2003-01-01

    An analytical method for the determination of 6 acetamide herbicides (acetochlor, alachlor, dimethenamid, flufenacet, metolachlor, and propachlor) and 16 of their degradation products in natural water samples using solid-phase extraction and liquid chromatography/mass spectrometry is described in this report. Special consideration was given during the development of the method to prevent the formation of degradation products during the analysis. Filtered water samples were analyzed using octadecylsilane as the solid-phase extraction media on online automated equipment followed by liquid chromatography/mass spectrometry. The method uses only 10 milliliters of sample per injection. Three different water-sample matrices, a reagent-water, a ground-water, and a surface-water sample spiked at 0.10 and 1.0 microgram per liter, were analyzed to determine method performance. Method detection limits ranged from 0.004 to 0.051 microgram per liter for the parent acetamide herbicides and their degradation products. Mean recoveries for the acetamide compounds in the ground- and surface-water samples ranged from 62.3 to 117.4 percent. The secondary amide of acetochlor/metolachlor ethanesulfonic acid (ESA) was recovered at an average rate of 43.5 percent. The mean recoveries for propachlor and propachlor oxanilic acid (OXA) were next lowest, ranging from 62.3 to 95.5 percent. Mean recoveries from reagent-water samples ranged from 90.3 to 118.3 percent for all compounds. Overall the mean of the mean recoveries of all compounds in the three matrices spiked at 0.10 and 1.0 microgram per liter ranged from 89.9 to 100.7 percent, including the secondary amide of acetochlor/metolachlor ESA and the propachlor compounds. The acetamide herbicides and their degradation products are reported in concentrations ranging from 0.05 to 2.0 micrograms per liter. The upper concentration limit is 2.0 micrograms per liter for all compounds without dilution. With the exception of the secondary amide of

  18. Characterization of an Indole-3-Acetamide Hydrolase from Alcaligenes faecalis subsp. parafaecalis and Its Application in Efficient Preparation of Both Enantiomers of Chiral Building Block 2,3-Dihydro-1,4-Benzodioxin-2-Carboxylic Acid.

    Directory of Open Access Journals (Sweden)

    Pradeep Mishra

    Full Text Available Both the enantiomers of 2,3-dihydro-1,4-benzodioxin-2-carboxylic acid are valuable chiral synthons for enantiospecific synthesis of therapeutic agents such as (S-doxazosin mesylate, WB 4101, MKC 242, 2,3-dihydro-2-hydroxymethyl-1,4-benzodioxin, and N-[2,4-oxo-1,3-thiazolidin-3-yl]-2,3-dihydro-1,4-benzodioxin-2-carboxamide. Pharmaceutical applications require these enantiomers in optically pure form. However, currently available methods suffer from one drawback or other, such as low efficiency, uncommon and not so easily accessible chiral resolving agent and less than optimal enantiomeric purity. Our interest in finding a biocatalyst for efficient production of enantiomerically pure 2,3-dihydro-1,4-benzodioxin-2-carboxylic acid lead us to discover an amidase activity from Alcaligenes faecalis subsp. parafaecalis, which was able to kinetically resolve 2,3-dihydro-1,4-benzodioxin-2-carboxyamide with E value of >200. Thus, at about 50% conversion, (R-2,3-dihydro-1,4-benzodioxin-2-carboxylic acid was produced in >99% e.e. The remaining amide had (S-configuration and 99% e.e. The amide and acid were easily separated by aqueous (alkaline-organic two phase extraction method. The same amidase was able to catalyse, albeit at much lower rate the hydrolysis of (S-amide to (S-acid without loss of e.e. The amidase activity was identified as indole-3-acetamide hydrolase (IaaH. IaaH is known to catalyse conversion of indole-3-acetamide (IAM to indole-3-acetic acid (IAA, which is phytohormone of auxin class and is widespread among plants and bacteria that inhabit plant rhizosphere. IaaH exhibited high activity for 2,3-dihydro-1,4-benzodioxin-2-carboxamide, which was about 65% compared to its natural substrate, indole-3-acetamide. The natural substrate for IaaH indole-3-acetamide shared, at least in part a similar bicyclic structure with 2,3-dihydro-1,4-benzodioxin-2-carboxamide, which may account for high activity of enzyme towards this un-natural substrate. To

  19. Characterization of an Indole-3-Acetamide Hydrolase from Alcaligenes faecalis subsp. parafaecalis and Its Application in Efficient Preparation of Both Enantiomers of Chiral Building Block 2,3-Dihydro-1,4-Benzodioxin-2-Carboxylic Acid.

    Science.gov (United States)

    Mishra, Pradeep; Kaur, Suneet; Sharma, Amar Nath; Jolly, Ravinder S

    2016-01-01

    Both the enantiomers of 2,3-dihydro-1,4-benzodioxin-2-carboxylic acid are valuable chiral synthons for enantiospecific synthesis of therapeutic agents such as (S)-doxazosin mesylate, WB 4101, MKC 242, 2,3-dihydro-2-hydroxymethyl-1,4-benzodioxin, and N-[2,4-oxo-1,3-thiazolidin-3-yl]-2,3-dihydro-1,4-benzodioxin-2-carboxamide. Pharmaceutical applications require these enantiomers in optically pure form. However, currently available methods suffer from one drawback or other, such as low efficiency, uncommon and not so easily accessible chiral resolving agent and less than optimal enantiomeric purity. Our interest in finding a biocatalyst for efficient production of enantiomerically pure 2,3-dihydro-1,4-benzodioxin-2-carboxylic acid lead us to discover an amidase activity from Alcaligenes faecalis subsp. parafaecalis, which was able to kinetically resolve 2,3-dihydro-1,4-benzodioxin-2-carboxyamide with E value of >200. Thus, at about 50% conversion, (R)-2,3-dihydro-1,4-benzodioxin-2-carboxylic acid was produced in >99% e.e. The remaining amide had (S)-configuration and 99% e.e. The amide and acid were easily separated by aqueous (alkaline)-organic two phase extraction method. The same amidase was able to catalyse, albeit at much lower rate the hydrolysis of (S)-amide to (S)-acid without loss of e.e. The amidase activity was identified as indole-3-acetamide hydrolase (IaaH). IaaH is known to catalyse conversion of indole-3-acetamide (IAM) to indole-3-acetic acid (IAA), which is phytohormone of auxin class and is widespread among plants and bacteria that inhabit plant rhizosphere. IaaH exhibited high activity for 2,3-dihydro-1,4-benzodioxin-2-carboxamide, which was about 65% compared to its natural substrate, indole-3-acetamide. The natural substrate for IaaH indole-3-acetamide shared, at least in part a similar bicyclic structure with 2,3-dihydro-1,4-benzodioxin-2-carboxamide, which may account for high activity of enzyme towards this un-natural substrate. To the best of

  20. Crystal structures of 2-[(4,6-di­amino­pyrimidin-2-yl)sulfan­yl]-N-(3-nitro­phen­yl)acetamide monohydrate and N-(2-chloro­phen­yl)-2-[(4,6-di­amino­pyrimidin-2-yl)sulfan­yl]acetamide

    Science.gov (United States)

    Subasri, S.; Timiri, Ajay Kumar; Barji, Nayan Sinha; Jayaprakash, Venkatesan; Vijayan, Viswanathan; Velmurugan, Devadasan

    2016-01-01

    The title compounds, C12H12N6O3S·H2O, (I), and C12H12ClN5OS, (II), are 2-[(4,6-di­amino­pyrimidin-2-yl)sulfan­yl]acetamides. Compound (I) crystallized as a monohydrate. In both compounds, the mol­ecules have a folded conformation, with the pyrimidine ring being inclined to the benzene ring by 56.18 (6)° in (I) and by 67.84 (6)° in (II). In both mol­ecules, there is an intra­molecular N—H⋯N hydrogen bond stabilizing the folded conformation. In (I), there is also a C—H⋯O intra­molecular short contact, and in (II) an intra­molecular N—H⋯Cl hydrogen bond is present. In the crystal of (I), mol­ecules are linked by a series of N—H⋯O, O—H⋯O and O—H⋯N hydrogen bonds, forming undulating sheets parallel to the (100). The sheets are linked via an N—H⋯Owater hydrogen bond, forming a three-dimensional network. In the crystal of (II), mol­ecules are linked by a series of N—H⋯O, N—H⋯N and C—H⋯O hydrogen bonds, forming slabs parallel to (001). PMID:27536406

  1. Crystal structures of 2-[(4,6-di-amino-pyrimidin-2-yl)sulfan-yl]-N-(3-nitro-phen-yl)acetamide monohydrate and N-(2-chloro-phen-yl)-2-[(4,6-di-amino-pyrimidin-2-yl)sulfan-yl]acetamide.

    Science.gov (United States)

    Subasri, S; Timiri, Ajay Kumar; Barji, Nayan Sinha; Jayaprakash, Venkatesan; Vijayan, Viswanathan; Velmurugan, Devadasan

    2016-08-01

    The title compounds, C12H12N6O3S·H2O, (I), and C12H12ClN5OS, (II), are 2-[(4,6-di-amino-pyrimidin-2-yl)sulfan-yl]acetamides. Compound (I) crystallized as a monohydrate. In both compounds, the mol-ecules have a folded conformation, with the pyrimidine ring being inclined to the benzene ring by 56.18 (6)° in (I) and by 67.84 (6)° in (II). In both mol-ecules, there is an intra-molecular N-H⋯N hydrogen bond stabilizing the folded conformation. In (I), there is also a C-H⋯O intra-molecular short contact, and in (II) an intra-molecular N-H⋯Cl hydrogen bond is present. In the crystal of (I), mol-ecules are linked by a series of N-H⋯O, O-H⋯O and O-H⋯N hydrogen bonds, forming undulating sheets parallel to the (100). The sheets are linked via an N-H⋯Owater hydrogen bond, forming a three-dimensional network. In the crystal of (II), mol-ecules are linked by a series of N-H⋯O, N-H⋯N and C-H⋯O hydrogen bonds, forming slabs parallel to (001).

  2. (Acetonitrile){2-[bis-(pyridin-2-ylmethyl-κ(2)N)amino-κN]-N-(2,6-dimethyl-phen-yl)acetamide-κO}(perchlorato-κO)zinc (acetonitrile){2-[bis-(pyridin-2-ylmethyl-κ(2)N)amino-κN]-N-(2,6-dimethyl-phen-yl)acetamide-κO}zinc tris-(perchlorate).

    Science.gov (United States)

    Astrand, Ove Alexander Høgmoen; Görbitz, Carl Henrik; Kristoffersen, Kenneth Aase; Rongved, Pål

    2013-02-01

    In the title salt, [Zn(C(22)H(24)N(4)O)(CH(3)CN)][Zn(ClO(4))(C(22)H(24)N(4)O)(CH(3)CN)](ClO(4))(3), two differently coordinated zinc cations occur. In the first complex, the metal ion is coordinated by the N,N',N'',O-tetra-dentate acetamide ligand and an acetonitrile N atom, generating an approximate trigonal-bipyramidal coordination geometry, with the O atom in an equatorial site and the acetonitrile N atom in an axial site. In the second complex ion, a perchlorate ion is also bonded to the zinc ion, generating a distorted trans-ZnO(2)N(4) octa-hedron. Of the uncoordinating perchlorate ions, one lies on a crystallographic twofold axis and one lies close to a twofold axis and has a site occupancy of 0.5. N-H⋯O and N-H⋯(O,O) hydrogen bonds are observed in the crystal. Disordered solvent mol-ecules occupy about 11% of the unit-cell volume; their contribution to the scattering was removed with the SQUEEZE routine of the PLATON program [Spek (2009 ▶). Acta Cryst. D65, 148-155.]. PMID:23424407

  3. Synthesis and in vitro reactivation study of isonicotinamide derivatives of 2-(hydroxyimino)-N-(pyridin-3-yl)acetamide as reactivators of Sarin and VX inhibited human acetylcholinesterase (hAChE).

    Science.gov (United States)

    Karade, Hitendra N; Raviraju, G; Acharya, B N; Valiveti, Aditya Kapil; Bhalerao, Uma; Acharya, Jyotiranjan

    2016-09-15

    Previously (Karade et al., 2014), we have reported the synthesis and in vitro evaluation of bis-pyridinium derivatives of pyridine-3-yl-(2-hydroxyimino acetamide), as reactivators of sarin and VX inhibited hAChE. Few of the molecules showed superior in vivo protection efficacy (mice model) (Kumar et al., 2014; Swami et al., 2016) in comparison to 2-PAM against DFP and sarin poisoning. Encouraged by these results, herein we report the synthesis and in vitro evaluation of isonicotinamide derivatives of pyridine-3-yl-(2-hydroxyimino acetamide) (4a-4d) against sarin and VX inhibited erythrocyte ghost hAChE. Reactivation kinetics of these compounds was studied and the determined kinetic parameters were compared with that of commercial reactivators viz. 2-PAM and obidoxime. In comparison to 2-PAM and obidoxime, oxime 4a and 4b exhibited enhanced reactivation efficacy toward sarin inhibited hAChE while oxime 4c showed far greater reactivation efficacy toward VX inhibited hAChE. The acid dissociation constant and IC50 values of these oximes were determined and correlated with the observed reactivation potential. PMID:27450532

  4. Preparation, crystal structure and luminescent properties of the (6,3) type network supramolecular lanthanide picrate complexes with 2,2'-[(1,2-naphthalene)bis(oxy)]bis[N-(phenylmethyl)]acetamide

    International Nuclear Information System (INIS)

    Solid complexes of lanthanide picrates with a new podand-type ligand, 2,2'-[(1,2-naphthalene)bis(oxy)]bis[N-(phenylmethyl)]acetamide (L) have been prepared and characterized by elemental analysis, conductivity measurements, IR and electronic spectroscopies. The crystal and molecular structures of the coordination polymer {[Eu2L3(Pic)6].(CHCl3)3.(H2O)0.5}n have been determined by single-crystal X-ray diffraction, and the structure displays a two-dimensional honeycomb-like framework in the ab plane, which can be regarded as a (6,3) topological network with europium atoms acting as 'three-connected' centers. Furthermore, the coordination layers are linked by the intermolecular hydrogen bonds to form a three-dimensional (3-D) netlike supermolecule. Under excitation, Eu complex exhibited characteristic emissions. The lowest triplet state energy level of the ligand indicates that the triplet state energy level of the ligand matches better to the resonance level of Eu(III) than Tb(III) ion. - Graphical abstract: The (6,3) type network supramolecular luminescent lanthanide picrate complexes {Ln2L3(Pic)6}n (L=2,2'-[(1,2-naphthalene)bis(oxy)]bis[N-(phenylmethyl)]acetamide) displaying a two-dimensional honeycomb-like framework have been designed and prepared.

  5. N-[4-(Ethylsulfamoylphenyl]acetamide

    Directory of Open Access Journals (Sweden)

    Jeveria Rehman

    2011-09-01

    Full Text Available The title compound, C10H14N2O3S, crystallized with two molecules (A and B in the asymmetric unit. The terminal methyl group of the ethylsulfonamide moiety in molecule B is disordered over two sets of sites with an occupancy ratio of 0.61 (1:0.39 (1. Both molecules have L-shaped conformations. In molecule A, the dihedral angles between the benzene ring and its ethylsulfonamide and methylamide substituents are 83.5 (3 and 13.34 (18°, respectively. Equivalent values for molecule B are 87.9 (3 and 6.32 (16°, respectively. The C—S—N—C torsion angles are 66.5 (3° for A and −64.4 (3° for B, indicating similar twists about the S—N bonds, but in opposite senses. In the crystal, the A molecules are linked by pairs of Ns—H...O (s = sulfonamide hydrogen bonds, generating inversion dimers containing R22(8 rings, while the B molecules are linked by Ns—H...O hydrogen bonds into C(10 [100] chains. Finally, Na—H...O (a = amide hydrogen bonds link the A-molecule dimers and B-molecule chains into a three-dimensional network.

  6. Design, Synthesis, Characterization and Anticancer Prope rties of Novel 2-Chloro- N -(Aryl Substituted Acetamide Derivatives of 5-[2-(4- Methoxyphenyl Pyridin-3-yl]-1, 3, 4-Oxadiazole-2-Thiol

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    Adimule Vinayak

    2014-12-01

    Full Text Available In this linear synthesis, novel different 2-chloro N-aryl substitutedacetamide derivatives of 5-[2-(4-methoxyphenyl pyridin-3-yl]-1, 3, 4-oxadiazole-2-thiol have been synthesized and screened for their cytotoxicity on PANC-1, HepG2and MCF7cell lines and obtained the IC50and CC50values.All the synthesized compounds were characterized by LCMS, IR, 1H and 13C (proton and Carbon 13 spectroscopies and elemental analysis. These compounds were evaluated for invitroanticancer activity on three different human leukemic cell lines, namely PANC-1,HepG2and MCF7.In total five compounds were synthesized and studied for their MTT assay. Among five synthesized novel compounds, the compound N-[5-(4-Methoxy-phenyl-pyridin-2-yl]-2-{5-[2-(4-methoxy-phenyl-pyridin-3-yl][1,3,4]oxadiazol-2 ylsulfanyl}-acetamide6eis highly cytotoxic on PANC-1and HepG2cell lines having IC50of 4.6μM and 2.2μM respectively whereas the compound 6cis moderately cytotoxic on MCF7having IC5015.5μM respectively. Rest all the compounds showed less cytotoxicity on all the three cell lines as compared with the standard 5-FU.

  7. Discovery of 2-(6-(5-Chloro-2-methoxyphenyl)-4-oxo-2-thioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamide (PF-06282999): A Highly Selective Mechanism-Based Myeloperoxidase Inhibitor for the Treatment of Cardiovascular Diseases.

    Science.gov (United States)

    Ruggeri, Roger B; Buckbinder, Leonard; Bagley, Scott W; Carpino, Philip A; Conn, Edward L; Dowling, Matthew S; Fernando, Dilinie P; Jiao, Wenhua; Kung, Daniel W; Orr, Suvi T M; Qi, Yingmei; Rocke, Benjamin N; Smith, Aaron; Warmus, Joseph S; Zhang, Yan; Bowles, Daniel; Widlicka, Daniel W; Eng, Heather; Ryder, Tim; Sharma, Raman; Wolford, Angela; Okerberg, Carlin; Walters, Karen; Maurer, Tristan S; Zhang, Yanwei; Bonin, Paul D; Spath, Samantha N; Xing, Gang; Hepworth, David; Ahn, Kay; Kalgutkar, Amit S

    2015-11-12

    Myeloperoxidase (MPO) is a heme peroxidase that catalyzes the production of hypochlorous acid. Clinical evidence suggests a causal role for MPO in various autoimmune and inflammatory disorders including vasculitis and cardiovascular and Parkinson's diseases, implying that MPO inhibitors may represent a therapeutic treatment option. Herein, we present the design, synthesis, and preclinical evaluation of N1-substituted-6-arylthiouracils as potent and selective inhibitors of MPO. Inhibition proceeded in a time-dependent manner by a covalent, irreversible mechanism, which was dependent upon MPO catalysis, consistent with mechanism-based inactivation. N1-Substituted-6-arylthiouracils exhibited low partition ratios and high selectivity for MPO over thyroid peroxidase and cytochrome P450 isoforms. N1-Substituted-6-arylthiouracils also demonstrated inhibition of MPO activity in lipopolysaccharide-stimulated human whole blood. Robust inhibition of plasma MPO activity was demonstrated with the lead compound 2-(6-(5-chloro-2-methoxyphenyl)-4-oxo-2-thioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamide (PF-06282999, 8) upon oral administration to lipopolysaccharide-treated cynomolgus monkeys. On the basis of its pharmacological and pharmacokinetic profile, PF-06282999 has been advanced to first-in-human pharmacokinetic and safety studies. PMID:26509551

  8. In Vivo Quantification of Cerebral Translocator Protein Binding in Humans Using 6-Chloro-2-(4′-123I-Iodophenyl)-3-(N,N-Diethyl)-Imidazo[1,2-a]Pyridine-3-Acetamide SPECT

    DEFF Research Database (Denmark)

    Feng, Ling; Svarer, Claus; Thomsen, Gerda;

    2014-01-01

    UNLABELLED: This study provides the first comprehensive quantification of translocator protein (TSPO) binding using SPECT and 6-chloro-2-(4'-(123)I-iodophenyl)-3-(N,N-diethyl)-imidazo[1,2-a]pyridine-3-acetamide ((123)I-CLINDE) in neurologic patients. (123)I-CLINDE is structurally related to well...... polymorphism. Volumes of interest were delineated on the individual SPECT scans and the coregistered MR images. Compartmental and graphical models using arterial input or the cerebellum as a reference region were used to quantify (123)I-CLINDE binding. RESULTS: Among the 6 models investigated, the 2-tissue...... in the periinfarction zone, compared with VT in the ipsilateral cerebellum, ranged from 1.4 to 3.4, and in the GBM patients the VT in the tumor, compared with the VT in the cerebellum, ranged from 1.8 to 3.4. In areas of gadolinium extravasation, (123)I-CLINDE binding parameters were not significantly changed. Thus...

  9. Hydrothermal oxidation of an epoxy resin through the study of two model molecules: N-methyl-acetamide and N,N-di[1(phenoxy)2-hydroxy propyl-3] propyl-amine

    International Nuclear Information System (INIS)

    The study consists in choosing and developing a technology to realize damage experiments of an epoxy resin which is used as coating of embedded nuclear samples. Hydrothermal oxidation is the chosen method. We first identified the chemical composition of the epoxy resin. Then we studied hydrolysis and oxidation of a molecule which contains a function of the epoxy network: N-methyl-acetamide. The comparison between our results and those already existing allowed to validate this degradation method. In a second part, we studied a model molecule of the polymer network: N, N-di[1(phenoxy)2-hydroxy propyl-3] propyl-amine. The hydrolysis temperatures are relatively high: the compound is totally destroyed at 300 deg C. Its oxidation leads to the formation of acetic acid from 220 deg C. In the third study, we determined the best experimental conditions to destroy the epoxy resin. Experiments were performed at different temperatures between 200 deg C and 410 deg C. The degradation rates are classically defined by amounts of constituents in liquid and gaseous phases. (author)

  10. Different molecular conformations co-exist in each of three 2-aryl-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamides: hydrogen bonding in zero, one and two dimensions.

    Science.gov (United States)

    Narayana, Badiadka; Yathirajan, Hemmige S; Rathore, Ravindranath S; Glidewell, Christopher

    2016-09-01

    4-Antipyrine [4-amino-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one] and its derivatives exhibit a range of biological activities, including analgesic, antibacterial and anti-inflammatory, and new examples are always of potential interest and value. 2-(4-Chlorophenyl)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide, C19H18ClN3O2, (I), crystallizes with Z' = 2 in the space group P\\overline{1}, whereas its positional isomer 2-(2-chlorophenyl)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide, (II), crystallizes with Z' = 1 in the space group C2/c; the molecules of (II) are disordered over two sets of atomic sites having occupancies of 0.6020 (18) and 0.3980 (18). The two independent molecules of (I) adopt different molecular conformations, as do the two disorder components in (II), where the 2-chlorophenyl substituents adopt different orientations. The molecules of (I) are linked by a combination of N-H...O and C-H...O hydrogen bonds to form centrosymmetric four-molecule aggregates, while those of (II) are linked by the same types of hydrogen bonds forming sheets. The related compound N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-(3-methoxyphenyl)acetamide, C20H21N3O3, (III), is isomorphous with (I) but not strictly isostructural; again the two independent molecules adopt different molecular conformations, and the molecules are linked by N-H...O and C-H...O hydrogen bonds to form ribbons. Comparisons are made with some related structures, indicating that a hydrogen-bonded R2(2)(10) ring is the common structural motif. PMID:27585929

  11. Infrared spectra, Raman laser, XRD, DSC/TGA and SEM investigations on the preparations of selenium metal, (Sb2O3, Ga2O3, SnO and HgO) oxides and lead carbonate with pure grade using acetamide precursors

    Indian Academy of Sciences (India)

    Moamen S Refat; Khaled M Elsabawy

    2011-07-01

    Ga2O3, Se metal, SnO, Sb2O3, HgO and PbCO3 are formed upon the reaction of acetamide aqueous solutions with Ga(NO3)3, SeO2, SnCl2, SbCl3, HgCl2 and Pb(NO3)2, respectively, at 90°C. Different amorphous or crystalline phases can be obtained depending upon the experimental conditions (molar ratios, metal salts and temperature). The chemical mechanisms for the formations of this metal, oxides or carbonate are discussed and the X-ray diffraction, scanning electron microscopy (SEM) and atomic force microscope (AFM) are described. The type of metal ions plays an important role in the decomposition of acetamide, leading to the formation of solid stable (metal, oxides or carbonate), soluble and gases species. These new precursors are more stable preventing the rapid precipitation of metal, oxides or carbonate. Furthermore, this route allows the formation of pure compounds in solutions.

  12. 1H and 13C NMR Spectral Studies on N-(Aryl)-Substituted Acetamides, C6H5NHCOCH3-iXi and 2/4-XC6H4NHCOCH3-iXi (where X = Cl or CH3 and i = 0, 1, 2 or 3)

    Science.gov (United States)

    Gowda, B. Thimme; Usha, K. M.; Jayalakshmi, K. L.

    2003-12-01

    35 N-(Phenyl)-, N-(2/4-chlorophenyl)- and N-(2/4-methylphenyl)-substituted acetamides are prepared, characterised and their NMR spectra studied in solution state. The variation of the chemical shifts of the aromatic protons in these compounds follow more or less the same trend with changes in the side chain. The chemical shifts remain almost the same on introduction of Cl substituent to the benzene ring, while that of methyl group lowers the chemical shifts of the aromatic protons. But only 13C-1 and 13C-4 chemical shifts in these compounds are sensitive to variations of the side chain. The incremental shifts in the chemical shifts of the aromatic protons and carbons due to -COCH3-iXi or NHCOCH3-iXi groups in all the N-(phenyl)-substituted acetamides, C6H5NHCOCH3-iXi (where X = Cl or CH3 and i = 0, 1, 2 or 3) are calculated. These incremental chemical shifts are used to calculate the chemical shifts of the aromatic protons and carbons in all the N-(2/4-chlorophenyl)- and N-(2/4-methylphenyl)-substituted acetamides, in two ways. In the first way, the chemical shifts of aromatic protons or carbons are computed by adding the incremental shifts due to -COCH3-iXi groups and the substituents at the 2nd or 4th position in the benzene ring to the chemical shifts of the corresponding aromatic protons or carbons of the parent aniline. In the second way, the chemical shifts are calculated by adding the incremental shifts due to -NHCOCH3-iXi groups and the substituents at the 2nd or 4th position in the benzene ring to the chemical shift of a benzene proton or carbon, respectively. Comparison of the two sets of calculated chemical shifts of the aromatic protons or carbons of all the compounds revealed that the two procedures of calculation lead to almost the same values in most cases and agree well with the experimental chemical shifts.

  13. Factors Affecting Formation of THMs During Dissolved Organic Nitrogen Acetamide Chlorination in Drinking Water%溶解性有机氮乙酰胺氯化生成饮用水THMs的影响因素研究

    Institute of Scientific and Technical Information of China (English)

    楚文海; 高乃云; 赵世嘏; 李青松

    2009-01-01

    Chlorination disinfection greatly reduced bacteria and virus in drinking water. However,there is an unintended consequence of disinfection,the generation of chemical disinfection by-products (DBPs). Dissolved organic nitrogen (DON) as the important precursor of DBPs is of current concern. As acetamide (AcAm) occur in important bimolecular,we studied formation pathways for THMs during chlorination of model AcAm. The experiments are designed by Plackett-Burman and Box-Behnken methods. Factors affecting formation of THMs such as AcAm initial concentration,chlorine dosage,pH,temperature,Br- concentration and contact time were investigated. The results indicate that AcAm initial concentration,pH and temperature have little effects on formation of THMs. On the contrary,three other factors have important effects on formation of THMs,especially Br- concentration. The capacity of THMs generation varies very little when Br- has a constant concentration. Generation amount of THMs attach maximum under the condition that dosage of active chlorine,Br- concentration and contact time is 8.77 mg/L,0.77 mg/L and 6.20 h respectively. Bromine ion plays a catalysis role on THMs formation. Controlling the concentration of bromine ion can reduce total generation amount of THMs via AcAm. Bromine partition coefficient tends to increasing along with contact time lapse. Controlling chlorination reaction time can lower the cancer risk. At last,the pathway is proposed for THMs formation via AcAm,and the catalysis mechanism of Br- was addressed.%氯化消毒可以有效杀灭细菌,但同时会产生危害人体健康的消毒副产物(DBPs).溶解性有机氮(DON)是DBPs的重要前体物,为考察DON对THMs的影响,首次选取乙酰胺(AcAm)作为前体物DON的代表物质,采用Plackett-Burman和Box-Behnken方法设计试验,考察了AcAm初始浓度、加氯量、pH、温度、溴离子浓度和反应时间等因素对三卤甲烷(THMs)生成的影响.结果表明,在AcAm生成THMs的

  14. Hydrothermal oxidation of an epoxy resin through the study of two model molecules: N-methyl-acetamide and N,N-di[1(phenoxy)2-hydroxy propyl-3] propyl-amine; Oxydation hydrothermale d'une resine epoxyde au travers de l'etude de deux molecules modeles: le N-methylacetamide et la N,N-di[1-(phenoxy) 2-hydroxy propyl-3] propylamine

    Energy Technology Data Exchange (ETDEWEB)

    Moutonnet-Fromonteil, C. [CEA/Cadarache, Dept. d' Etudes des Combustibles (DEC), 13 - Saint-Paul-lez-Durance (France)]|[Bordeaux-1 Univ., 33 (France)

    2000-07-01

    The study consists in choosing and developing a technology to realize damage experiments of an epoxy resin which is used as coating of embedded nuclear samples. Hydrothermal oxidation is the chosen method. We first identified the chemical composition of the epoxy resin. Then we studied hydrolysis and oxidation of a molecule which contains a function of the epoxy network: N-methyl-acetamide. The comparison between our results and those already existing allowed to validate this degradation method. In a second part, we studied a model molecule of the polymer network: N, N-di[1(phenoxy)2-hydroxy propyl-3] propyl-amine. The hydrolysis temperatures are relatively high: the compound is totally destroyed at 300 deg C. Its oxidation leads to the formation of acetic acid from 220 deg C. In the third study, we determined the best experimental conditions to destroy the epoxy resin. Experiments were performed at different temperatures between 200 deg C and 410 deg C. The degradation rates are classically defined by amounts of constituents in liquid and gaseous phases. (author)

  15. An Improved Method of Synthesis for N-(3-acetyphenyl) Acetamide

    Institute of Scientific and Technical Information of China (English)

    LI Yuanxun; TANG Xianzhong; HE Wei

    2003-01-01

    3-acetaminoacephenone is synthesized from acetophenone by nitrating, reducing and acetylating through an improved method. The designed route is reasonable and the new procedure is simple. The overall yield is 43.1%, which is about 15% higher than literature reported, and the structure of the product is identified by IR, 1HNMR, MS and elemental analysis.

  16. Synthesis of 2- [ (4-Hydroxylcarbomylphenyl) -methylamino ] - N- ( 2- aminophenyl ) acetamide

    Institute of Scientific and Technical Information of China (English)

    YUE Guo-Ren; DU Zhen-Ting; MA Jun-Ying; QUAN Wei-Guo; PAN Xin-Fu

    2003-01-01

    @@ Early studies revealed that the hybrid polar/apolar compound N, N′-hexamethylene bisacetaamide (HMBA) was a very effective inducer of differentiation in a transformed cell lines. [1] The use of this polar/apolar compound to induce murine erythroleukemia cells (MELC) to undergo erythoid differentiation with suppression of oncogenicity has proved a useful model to study inducer-mediated differentiation of transformed cell. [2] To search more effective inducers, we utilized the computer to design a new target compound. Herein, we reported the synthesis of title compound.

  17. N-[3-(tert-Butyldimethylsiloxymethyl-5-nitrophenyl]acetamide

    Directory of Open Access Journals (Sweden)

    David Barker

    2008-10-01

    Full Text Available The title compound, C15H24N2O4Si, was prepared by the reaction of (3-acetamido-5-nitrobenzylmethanol with tert-butyldimethylsilyl chloride and is a key intermediate in the synthesis of novel nonsymmetrical DNA minor groove-binding agents. There are two independent molecules in the structure, which differ primarily in the rotation about the C—O bond next to the Si atom. Two strong N—H...O hydrogen bonds align the molecules into a wide ribbon extending approximately parallel to the b axis.

  18. Crystallographic and computational studies on 4-phenyl-N-(beta-D-glucopyranosyl)-1H-1,2,3-triazole-1-acetamide, an inhibitor of glycogen phosphorylase: comparison with alpha-D-glucose, N-acetyl-beta-D-glucopyranosylamine and N-benzoyl-N'-beta-D-glucopyranosyl urea binding.

    Science.gov (United States)

    Alexacou, Kyra-Melinda; Hayes, Joseph M; Tiraidis, Costas; Zographos, Spyros E; Leonidas, Demetres D; Chrysina, Evangelia D; Archontis, Georgios; Oikonomakos, Nikos G; Paul, Jashuva V; Varghese, Babu; Loganathan, Duraikkannu

    2008-05-15

    4-Phenyl-N-(beta-D-glucopyranosyl)-1H-1,2,3-triazole-1-acetamide (glucosyltriazolylacetamide) has been studied in kinetic and crystallographic experiments with glycogen phosphorylase b (GPb), in an effort to utilize its potential as a lead for the design of potent antihyperglycaemic agents. Docking and molecular dynamics (MD) calculations have been used to monitor more closely the binding modes in operation and compare the results with experiment. Kinetic experiments in the direction of glycogen synthesis showed that glucosyltriazolylacetamide is a better inhibitor (K(i) = 0.18 mM) than the parent compound alpha-D-glucose (K(i) = 1.7 mM) or beta-D-glucose (K(i) = 7.4 mM) but less potent inhibitor than the lead compound N-acetyl-beta-D-glucopyranosylamine (K(i) = 32 microM). To elucidate the molecular basis underlying the inhibition of the newly identified compound, we determined the structure of GPb in complex with glucosyltriazolylacetamide at 100 K to 1.88 A resolution, and the structure of the compound in the free form. Glucosyltriazolylacetamide is accommodated in the catalytic site of the enzyme and the glucopyranose interacts in a manner similar to that observed in the GPb-alpha-D-glucose complex, while the substituent group in the beta-position of the C1 atom makes additional hydrogen bonding and van der Waals interactions to the protein. A bifurcated donor type hydrogen bonding involving O3H, N3, and N4 is seen as an important structural motif strengthening the binding of glucosyltriazolylacetamide with GP which necessitated change in the torsion about C8-N2 bond by about 62 degrees going from its free to the complex form with GPb. On binding to GP, glucosyltriazolylacetamide induces significant conformational changes in the vicinity of this site. Specifically, the 280s loop (residues 282-288) shifts 0.7 to 3.1 A (CA atoms) to accommodate glucosyltriazolylacetamide. These conformational changes do not lead to increased contacts between the inhibitor and the

  19. Discovery of Pyridinyl Acetamide Derivatives as Potent, Selective, and Orally Bioavailable Porcupine Inhibitors.

    Science.gov (United States)

    Cheng, Dai; Liu, Jun; Han, Dong; Zhang, Guobao; Gao, Wenqi; Hsieh, Mindy H; Ng, Nicholas; Kasibhatla, Shailaja; Tompkins, Celin; Li, Jie; Steffy, Auzon; Sun, Fangxian; Li, Chun; Seidel, H Martin; Harris, Jennifer L; Pan, Shifeng

    2016-07-14

    Blockade of aberrant Wnt signaling is an attractive therapeutic approach in multiple cancers. We developed and performed a cellular high-throughput screen for inhibitors of Wnt secretion and pathway activation. A lead structure (GNF-1331) was identified from the screen. Further studies identified the molecular target of GNF-1331 as Porcupine, a membrane bound O-acyl transferase. Structure-activity relationship studies led to the discovery of a novel series of potent and selective Porcupine inhibitors. Compound 19, GNF-6231, demonstrated excellent pathway inhibition and induced robust antitumor efficacy in a mouse MMTV-WNT1 xenograft tumor model. PMID:27437076

  20. Crystal structure of N-[(2-hydroxynaphthalen-1-yl(4-methylphenylmethyl]acetamide

    Directory of Open Access Journals (Sweden)

    Sharanbasappa Khanapure

    2015-04-01

    Full Text Available In the title molecule, C20H19NO2, the naphthalene ring system subtends a dihedral angle of 82.50 (7° with the benzene ring and an intramolecular N—H...O hydrogen bond closes an S(6 ring. In the crystal, molecules are linked by O—H...O hydrogen bonds, which generate C(8 chains propagating in the [010] direction. The crystal structure also features weak π–π interactions [centroid–centroid separation = 3.7246 (10 Å].

  1. Low energy electron induced reactions in fluorinated acetamide - probing negative ions and neutral stable counterparts*

    Science.gov (United States)

    Kopyra, Janina; König-Lehmann, Constanze; Illenberger, Eugen; Warneke, Jonas; Swiderek, Petra

    2016-06-01

    Electron impact to trifluoroacetamide (CF3CONH2, TFAA) in the energy range 0-12 eV leads to a variety of negative fragment ions which are formed via dissociative electron attachment (DEA). The underlying reactions range from single bond cleavages to remarkably complex reactions that lead to loss of the neutral units HF, H2O and HNCO as deduced from their directly observed ionic counterparts (M - H2O)-, (M - HF)- and (M - HNCO)-. Also formed are the pseudo-halogen ions CN- and OCN-. All these reactions proceed dominantly via a resonance located near 1 eV, i.e., electrons at subexcitation energies trigger reactions involving multiple bond cleavages. The electron induced generation of the neutral molecules HF, H2O and HNCO in condensed TFAA films is probed by temperature controlled thermal desorption spectrometry (TDS) which can be viewed as a complementary techniques to gas-phase experiments in DEA to directly probe the neutral counterparts. Contribution to the Topical Issue "Advances in Positron and Electron Scattering", edited by Paulo Limao-Vieira, Gustavo Garcia, E. Krishnakumar, James Sullivan, Hajime Tanuma and Zoran Petrovic.

  2. N-(4-((E)-3-arylacryloyl)phenyl)acetamide derivatives and their antileishmanial activity

    Energy Technology Data Exchange (ETDEWEB)

    Pacheco, Dency J.; Trilleras, Jorge; Prent, Luis; Coaves, Tobinson, E-mail: jorgetrilleras@mail.uniatlantico.edu.co [Universidad del Atlantico, Barranquilla-Atlantico (Colombia). Facultad de Ciencias Basicas. Grupo de Investigacion en Compuestos Heterociclicos; Quiroga, Jairo [Universidad del Valle, Cali (Colombia). Dept. de Quimica. Grupo de Investigacion de Compuestos Heterociclicos; Gutierrez, Jennifer; Delgado, Gabriela [Universidad Nacional de Colombia, Bogota, D.C. (Colombia). Facultad de Ciencias. Departamento de Farmacia. Grupo de Investigacion en Inmunotoxicologia; Marin, Juan C. [Universidad Nacional de Colombia, Bogota, D.C. (Colombia). Facultad de Ciencias. Departamento de Farmacia. Grupo de Investigacion Farmacognosia y Fitoquimica

    2013-10-15

    The antileishmanial activity of a series of enonic derivatives (chalcones) synthesized via Claisen-Schmidt condensation reactions assisted by ultrasonic radiation was characterized by analyzing their cytotoxicity against Leishmania (Viannia) panamensis promastigotes, a species responsible for over 90% of Leishmania cases in Colombia. Two compounds were active against Leishmania with selectivity indexes of LC{sub 50} EC{sub 50} {sup -1} (lethal concentration 50 and effective concentration 50) higher than 27 and 3, respectively. These results suggest that a substitution on one of the two chalcone rings (aromatic ring A) with oxygen is convenient. Compound 3g should be further investigated for its antileishmanial activity, especially for being easy to obtain in high yields, making it possible to produce drugs for the treatment of cutaneous leishmaniasis. (author)

  3. Clinical survey on treatment of fluorine acetamide poisoning with both acetamide and ethyl alcohol%乙酰胺联合乙醇抢救氟乙酰胺中毒临床观察

    Institute of Scientific and Technical Information of China (English)

    段华玲; 车娟婷

    2006-01-01

    目的探讨乙酰胺联合无水乙醇抢救急性氟乙酰胺中毒效果.方法在常规治疗氟乙酰胺中毒基础上,加用无水乙醇,比较107例治疗组患者及99例对照组患者疗效.结果治疗组在抽搐改善方面优于对照组(P<0.05).结论乙酰胺联合无水乙醇抢救急性重度氟乙酰胺中毒是一种有效而安全的方法.

  4. Para-ter-butyl of calix(4)arene with acetamide-ether as inorganic-organic receiver

    International Nuclear Information System (INIS)

    A new functionalized calix(4)arene was designed and constructed with predetrmined properties to form lanthanides complexes and to sensibilize its luminescent properties. This, in addition to sensibilize that photophysical property and once formed the complex resulted a good receiver of organic molecules as it is demonstrated the crystal structure of the lutetium complex. (Author)

  5. In situ Determination of Fluoride in Groundwater Using N-Octyl Acetamide with Iron(III)-Thiocyanate Complex

    Science.gov (United States)

    Sahin, R.; Tapadia, K.; Sharma, A.

    2016-07-01

    This paper describes the nanodrop spectrophotometric determination of fluoride (F-) in a ground water sample using the organic reagent N-octylacetamide (N-OAA) with iron(III)-thiocyanate complex. The iron(III)-thiocyanate complex was extracted with a chloroform solution of amide (N-phenylacetamide, N-alkylacetamide, alkyl = butyl, phenyl, hexyl, and octyl group). This method is based upon the bleaching effect of fluoride on the red-colored extracted complex of iron(III)-thiocyanate-OAA in chloroform. The absorbance of the extract was measured pre and post F- addition at λmax = 470 nm against the reagent blank. The limit of detection and %RSD of F- was 38 μg/L and ±1.6%. The designed work followed Beer's law between 0.5 to 10 μg/mL with slope, intercept, and correlation coefficient values of -0.1101, 1.116, and -0.997, respectively. Furthermore, the applicability of the present investigation was extended for the determination of F- in a groundwater sample, and the results obtained were compared with those from another reported method.

  6. N-[3-(tert-Butyl­dimethyl­siloxymeth­yl)-5-nitro­phen­yl]acetamide

    OpenAIRE

    David Barker; Clark, George R.; Gul S. Khan

    2008-01-01

    The title compound, C15H24N2O4Si, was prepared by the reaction of (3-acetamido-5-nitrobenzyl)methanol with tert-butyldimethylsilyl chloride and is a key intermediate in the synthesis of novel nonsymmetrical DNA minor groove-binding agents. There are two independent molecules in the structure, which differ primarily in the rotation about the C—O bond next to the Si atom. Two strong N—H...O hydrogen bonds align the molecules into a wide ribbon extending approximately parallel to the...

  7. 2-[(3R,6R)-6-Methyl-2,5-dioxomorpholin-3-yl]-N-(propan-2-yl)acetamide

    OpenAIRE

    Peng-xue Duan; Li-qiang Yang; Juan Luo; De-dai Lu; Hu Zhang

    2012-01-01

    The molecular conformation of the title compound, C10H16N2O4, is determined by an intramolecular N—H...O hydrogen bond involving the morpholine NH group and the amide O atom. In the crystal, molecules are linked by N—H...O hydrogen bonds into chains along the a-axis direction.

  8. N-(2-Chloro­phen­yl)-2-(4,6-dimethyl­pyrimidin-2-ylsulfan­yl)acetamide

    OpenAIRE

    Li, Qiang; Wang, Wei; Wang, Hui; Gao, Yan; Qiu, Hong

    2009-01-01

    In the title compound, C14H14ClN3OS, the 4,6-dimethyl­pyrimidine ring and the chloro­benzene ring subtend a dihedral angle of 80.0 (2)°. The length of the Csp 2—S bond is significantly shorter than that of the Csp 3—S bond. The crystal structure is stabilized by inter­molecular N—H⋯O, C—H⋯O and C—H⋯N hydrogen bonding, and C—H⋯π inter­actions.

  9. N-[(3-Ethyl­phen­yl)carbamo­thio­yl]-2,2-di­phenyl­acetamide

    OpenAIRE

    Yusof, Mohd Sukeri Mohd; Razali, Nur Rafikah; Arshad, Suhana; Rahman, Azhar Abdul; Razak, Ibrahim Abdul

    2013-01-01

    In the title mol­ecule, C23H22N2OS, the di­phenyl­acetyl and ethyl­benzene groups adopt a trans–cis conformation, respectively, with respect to the S atom across the (S=)C—N bonds. This conformation is stabilized by an intra­molecular N—H⋯O hydrogen bond and a weak C—H⋯S hydrogen bond. The ethyl-substituted benzene ring forms dihedral angles of 87.53 (15) and 73.94 (15)° with the phenyl rings. In the crystal, N—H⋯O hydrogen bonds link mol­ecules into chains along [100]. A weak C—H⋯π inter­act...

  10. Synthesis, characterization, crystal structure, and thermal analysis of 2-chloro-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl) acetamide

    International Nuclear Information System (INIS)

    The title compound, C13H14O2N3Cl, has been synthesized by the reaction of chloroacetyl chloride with 4-aminoantipyrine in basic media and characterized by FT-IR, CHN elemental analysis, UV-Vis, TGA, DTA, DSC and single crystal X-ray diffraction. crystals are monoclinic, sp. gr. P21/c, a = 6.9994(6), b = 12.4035(13), c = 15.836(2) Å, β = 100.367(9)°, Z = 4. The crystal structure is stabilized by N–H···O and C–H···O interactions, the former interactions result in the formation of dimers corresponding to R22 (10) graphset motif and the dimers are further connected by C–H···O hydrogen bonding forming chains. In addition, the thermal stability of the compound was determined by TGA, DTA, DSC analysis, and absorption at λmax = 298 nm was determined by UV-Vis spectrophotometer

  11. Synthesis, characterization, crystal structure, and thermal analysis of 2-chloro-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl) acetamide

    Energy Technology Data Exchange (ETDEWEB)

    Sharma, R. [University of Jammu, X-ray Crystallography Laboratory, Post-Graduate Department of Physics & Electronics (India); Nayak, P. S.; Narayana, B. [Mangalore University, Mangalagangotri, Department of Studies in Chemistry (India); Kant, R., E-mail: rkvk.paper11@gmail.com [University of Jammu, X-ray Crystallography Laboratory, Post-Graduate Department of Physics & Electronics (India)

    2015-12-15

    The title compound, C{sub 13}H{sub 14}O{sub 2}N{sub 3}Cl, has been synthesized by the reaction of chloroacetyl chloride with 4-aminoantipyrine in basic media and characterized by FT-IR, CHN elemental analysis, UV-Vis, TGA, DTA, DSC and single crystal X-ray diffraction. crystals are monoclinic, sp. gr. P2{sub 1}/c, a = 6.9994(6), b = 12.4035(13), c = 15.836(2) Å, β = 100.367(9)°, Z = 4. The crystal structure is stabilized by N–H···O and C–H···O interactions, the former interactions result in the formation of dimers corresponding to R{sub 2}{sup 2} (10) graphset motif and the dimers are further connected by C–H···O hydrogen bonding forming chains. In addition, the thermal stability of the compound was determined by TGA, DTA, DSC analysis, and absorption at λ{sub max} = 298 nm was determined by UV-Vis spectrophotometer.

  12. Studies of linear correlation factor of dielectric polarization and excess dipolar free energies of amides in apolar solvents

    Indian Academy of Sciences (India)

    M Malathi; R Sabesan; S Krishnan

    2005-09-01

    The Kirkwood–Frohlich correlation factor (), Eyring's parameters and * and the dipolar excess free energies of dilute solutions of formamide, acetamide, -methyl acetamide, , -dimethyl formamide and , -dimethyl acetamide in 1,4-dioxan/benzene were obtained from a measurement of their static dielectric permittivities at 308 K. The fluid structure of these amides is discussed. Both in formamide and acetamide a dimeric linear chain with the individual dipoles more or less parallely oriented is preferred. In -methyl acetamide, the antiparallel orientation of dipoles at lower concentrations turns into a parallel orientation with increase of concentration. In tertiary amides, with increase of concentration, parallel orientation of dipoles with global value of tending to unity is observed. The dipolar excess free energy of mixing in a given solvent is of the order primary amide > secondary amide > tertiary amide.

  13. Discovery of a Series of 2-phenyl-N-(2-(pyrrolidin-1-yl)phenyl)acetamides as Novel Molecular Switches that Modulate Modes of Kv7.2 (KCNQ2) Channel Pharmacology: Identification of (S)-2-phenyl-N-(2-(pyrrolidin-1-yl)phenyl)butanamide (ML252) as a Potent, Brain Penetrant Kv7.2 Channel Inhibitor

    Science.gov (United States)

    Cheung, Yiu-Yin; Yu, Haibo; Xu, Kaiping; Zou, Beiyan; Wu, Meng; McManus, Owen B.; Li, Min; Lindsley, Craig W.; Hopkins, Corey R.

    2012-01-01

    A potent and selective inhibitor of KCNQ2, (S)-5 (ML252, IC50 = 69 nM), was discovered after a high-throughput screen of the MLPCN library was performed. SAR studies revealed a small structural change (ethyl group to hydrogen) caused a functional shift from antagonist to agonist activity (37, EC50 = 170 nM), suggesting an interaction at a critical site for controlling gating of KCNQ2 channels. PMID:22793372

  14. Biotransformation of Indole to 3-Methylindole by Lysinibacillus xylanilyticus Strain MA

    Directory of Open Access Journals (Sweden)

    Pankaj Kumar Arora

    2015-01-01

    Full Text Available An indole-biotransforming strain MA was identified as Lysinibacillus xylanilyticus on the basis of the 16S rRNA gene sequencing. It transforms indole completely from the broth culture in the presence of an additional carbon source (i.e., sodium succinate. Gas-chromatography-mass spectrometry identified indole-3-acetamide, indole-3-acetic acid, and 3-methylindole as transformation products. Tryptophan-2-monooxygenase activity was detected in the crude extracts of indole-induced cells of strain MA, which confirms the formation of indole-3-acetamide from tryptophan in the degradation pathway of indole. On the basis of identified metabolites and enzyme assay, we have proposed a new transformation pathway for indole degradation. Indole was first transformed to indole-3-acetamide via tryptophan. Indole-3-acetamide was then transformed to indole-3-acetic acid that was decarboxylated to 3-methylindole. This is the first report of a 3-methylindole synthesis via the degradation pathway of indole.

  15. 40 CFR 261.33 - Discarded commercial chemical products, off-specification species, container residues, and spill...

    Science.gov (United States)

    2010-07-01

    ...-08-2 Acetamide, N-(aminothioxomethyl)- P057 640-19-7 Acetamide, 2-fluoro- P058 62-74-8 Acetic acid...-7 Fluoroacetamide P058 62-74-8 Acetic acid, fluoro-, sodium salt P058 62-74-8 Fluoroacetic acid...-75-7 Acetic acid, (2,4-dichlorophenoxy)-, salts & esters U112 141-78-6 Acetic acid ethyl ester...

  16. Photoinduced intramolecular substitution reaction of aryl halide with carbonyl oxygen of amide group

    CERN Document Server

    Park, Y T; Kim, M S; Kwon, J H

    2002-01-01

    Photoreaction of N-(o-halophenyl)acetamide in basic acetonitrile produces an intramolecular substituted product, 2-methylbenzoxazole in addition to reduced product, acetanilide, whereas photoreaction of N-(o-halobenzyl)acetamide affords a reduced product, N-benzylacetamide only. On the basis of preparative reaction, kinetics, and UV/vis absorption behavior, an electrophilic aromatic substitution of aryl halide with oxygen of its amide bond are proposed.

  17. UREA TRANSPORT DURING GAMETOGENESIS OF THE UNICELLULAR GREEN ALGA CHLAMYDOMONAS REINHARDTII

    OpenAIRE

    Zalutskaya, Zhanneta; Lapina, Tatyana; Von, Wiren; Ermilova, Elena

    2009-01-01

    Direct urea transport mechanisms are present in Chlamydomonas reinhardtii. Urea uptake system(s) are repressed by ammonium and they can be induced by urea or acetamide in ammonium-starved vegetative cells. Urea transport ability of the alga is altered during gametogenesis. Unlike vegetative cells, mature gametes showed a low urea uptake. Incubation of gametes with urea or acetamide resulted in the increasing of urea uptake ability and the regaining of chemotactic activity. The data suggest a ...

  18. Comparative metabolism of chloroacetamide herbicides and selected metabolites in human and rat liver microsomes.

    Science.gov (United States)

    Coleman, S; Linderman, R; Hodgson, E; Rose, R L

    2000-01-01

    Acetochlor [2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methyl-phenyl)-acetamide], alachlor [N-(methoxymethyl)-2-chloro-N-(2, 6-diethyl-phenyl)acetamide], butachlor [N-(butoxymethyl)-2-chloro-N-(2,6-diethyl-phenyl)acetamide], and metolachlor [2-chloro-N-(2-ethyl-6-methylphenyl)-N-(2-methoxy-1-methylethyl) acetamide] are pre-emergent herbicides used in the production of agricultural crops. These herbicides are carcinogenic in rats: acetochlor and alachlor cause tumors in the nasal turbinates, butachlor causes stomach tumors, and metolachlor causes liver tumors. It has been suggested that the carcinogenicity of these compounds involves a complex metabolic activation pathway leading to a DNA-reactive dialkylbenzoquinone imine. Important intermediates in this pathway are 2-chloro-N-(2,6-diethylphenyl)acetamide (CDEPA) produced from alachlor and butachlor and 2-chloro-N-(2-methyl-6-ethylphenyl)acetamide (CMEPA) produced from acetochlor and metolachlor. Subsequent metabolism of CDEPA and CMEPA produces 2,6-diethylaniline (DEA) and 2-methyl-6-ethylaniline (MEA), which are bioactivated through para-hydroxylation and subsequent oxidation to the proposed carcinogenic product dialkylbenzoquinone imine. The current study extends our earlier studies with alachlor and demonstrates that rat liver microsomes metabolize acetochlor and metolachlor to CMEPA (0.065 nmol/min/mg and 0.0133 nmol/min/mg, respectively), whereas human liver microsomes can metabolize only acetochlor to CMEPA (0.023 nmol/min/mg). Butachlor is metabolized to CDEPA to a much greater extent by rat liver microsomes (0.045 nmol/min/mg) than by human liver microsomes (butachlor, and metolachlor are CYP3A4 and CYP2B6. PMID:11133395

  19. Reaction pathways and free energy profiles for spontaneous hydrolysis of urea and tetramethylurea: Unexpected substituent effects

    OpenAIRE

    Yao, Min; Tu, Wenlong; Chen, Xi; Zhan, Chang-Guo

    2013-01-01

    It has been difficult to directly measure the spontaneous hydrolysis rate of urea and, thus, 1,1,3,3-tetramethylurea (Me4U) was used as a model to determine the “experimental” rate constant for urea hydrolysis. The use of Me4U was based on an assumption that the rate of urea hydrolysis should be 2.8 times that of Me4U hydrolysis because the rate of acetamide hydrolysis is 2.8 times that of N,N-dimethyl-acetamide hydrolysis. The present first-principles electronic-structure calculations on the...

  20. Synthesis and Antiproliferative Activities of Benzimidazole-Based Sulfide and Sulfoxide Derivatives

    OpenAIRE

    Gaballah, Samir T.; El-Nezhawy, Ahmed O. H.; Amer, Hassan; Ali, Mamdouh Moawad; Mahmoud, Abeer Essam El-Din; Hofinger-Horvath, Andreas

    2015-01-01

    The design, synthesis, and in vitro antiproliferative activity of a novel series of sulfide (4a–i) and sulfoxide (5a–h) derivatives of benzimidazole, in which different aromatic and heteroaromatic acetamides are linked to benzimidazole via sulfide (4a–i) and sulfoxide (5a–h) linker, are reported and the structure-activity relationship is discussed. The new derivatives were prepared by coupling 2-(mercaptomethyl)benzimidazole with 2-bromo-N-(substituted) acetamides in dry acetone in the presen...

  1. [A new indole derivative from endophyte Myrothecium roridum IFB-E091 in Artemisia annua].

    Science.gov (United States)

    Shen, Li; Li, Ling-yu; Zhang, Xiao-jun; Li, Ming; Song, Yong-chun

    2015-10-01

    Three compounds were isolated from solid culture of endophyte Myrothecium roridum IFB-E091 in Artemisia annua. Their structures were determined as (S)-(-)-N-[2-(3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)-ethyl]-acetamide (1), N-(4-hydroxyphenethyl)acetamide (2) and asperfumoid (3), in which compound 1 was a new indole derivative. In cytotoxicity assay, the compound 1 had no obvious inhibition activity in human hepatoma cell line SMMC-7721 and human cervical carcinoma cell line HeLa. PMID:26837178

  2. Synthesis of Meso- and Racemic 1, 3-Diamino-1, 3-diphenylpropanes

    OpenAIRE

    Lee, G. S.; Kammermeier, T; Kaiser, A; Eibler, E.; Wiegrebe, Wolfgang

    1991-01-01

    The Pt-complexes 2a, b are synthesized according to Scheme 2 including oximation of and 1,4-addition of H2N-OH to the chalcone 3 and separation of the diastereomers either as bis-acetamides 5 or - less favourable - at the diamine stage 6. Die Pt-Komplexe 2a, b wurden nach Schema 2 hergestellt, u.a. durch Oximierung und 1,4-Addition von H2N-OH an das Chalcon 3 und Trennung der Diastereomere entweder als Bis-Acetamide 5 oder - schwieriger - als Diamine 6.

  3. Synthesis and Biological Evaluation of Chalcone Derivatives Linked Triazoles

    OpenAIRE

    Ashvin D. Panchal; Prashant D. Kunjadia; Patel, Pravinkumar M.

    2011-01-01

    In this work, an attempt was made to synthesize chalcone 3-(Substitutedphenyl)-N-(4H-1, 2, 4-triazol-4-yl)acrylamide by condensation of substitutedbenzaldehyde with N-(4H-1,2,4-triazol-4-yl)acetamide under basic conditions. A simple condensation reaction of substitutedbenzaldehyde and N-(4H-1, 2, 4-triazol-4-yl)acetamide using Sodium hydroxide as a base was carried out for the study. The synthesized chalcone derivative was characterized by FTIR, 1H-NMR & 13C-NMR and studied for their Antimicr...

  4. Enhanced photocurrent generation in bacteriorhodopsin based bio-sensitized solar cells using gel electrolyte.

    Science.gov (United States)

    Chellamuthu, Jeganathan; Nagaraj, Pavithra; Chidambaram, Sabari Girisun; Sambandam, Anandan; Muthupandian, Ashokkumar

    2016-09-01

    High purity light sensitive photoactive protein Bacteriorhodopsin (BR) was isolated successfully via a simple two phase extraction technique (ATPS) as an alternate method for the tedious sucrose gradient ultracentrifugation procedure (SGU). Bio sensitized solar cells (BSSCs) were fabricated by the integration of BR into TiO2 (photo anode) with acetamide based gel electrolytes and platinum (photo cathode) as a counter electrode. The structural and photoelectrical behaviours of BR and BSSCs were analyzed by Atomic Force Microscopy, Raman spectroscopy, photocurrent and photovoltage (IV) measurement and electrochemical impedance spectroscopy. The short circuit photocurrent (Jsc) and photoelectric conversion efficiency (η) of acetamide based gel electrolyte (AG) (1.08mAcm(-2), 0.49%) are twice higher than that of traditional triiodide based liquid electrolyte (LE) (0.62mAcm(-2), 0.19%). Also, quasi-Fermi level and lifetime of photogenerated electrons in acetamide based gel electrolyte is about four times higher than that observed in traditional triiodide redox electrolyte. A comparison of the observed results with similar BSSCs made of other natural photoactive protein systems shows that BR as sensitizer has better photovoltaic performance. The enhanced photocurrent generation of the BSSC constructed in our study could be due to the interaction of BR with acetamide based modified poly(ethylene)oxide (PEO) gel electrolyte. PMID:27380296

  5. 40 CFR Appendix Vi to Part 265 - Compounds With Henry's Law Constant Less Than 0.1 Y/X

    Science.gov (United States)

    2010-07-01

    ... 40 Protection of Environment 25 2010-07-01 2010-07-01 false Compounds With Henry's Law Constant Less Than 0.1 Y/X VI Appendix VI to Part 265 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY... Law Constant Less Than 0.1 Y/X Compound name CAS No. Acetaldol 107-89-1 Acetamide 60-35-5...

  6. ANTI INFLAMMATORY ACTIVITY OF SOME NEW THIO-ETHER DERIVATIVES OF QUINOXALINE

    Directory of Open Access Journals (Sweden)

    Singh, Dharmchand Prasad

    2010-12-01

    Full Text Available A series of thioether derivatives of 2-Chloro-3-methylquinoxaline have been synthesized by reacting 3- methylquinoxalin-2-thiosodium with 2-chloro-N-(substituted aryl/alkyl-acetamides. The synthesis was initiated with the reaction of o-phenylenediamine (1 with ethyl pyruvate in n-butanol to yield 2-hydroxy-3-methyl quinoxaline (2, which on treatment with POCl3 ,yielded 2-chloro-3-methylquinoxaline(3.A mixture of the compound(3 and sodium sulphide in DMF was refluxed to yield 3-methylquinoxalin-2-thiosodium(4,which on treatment with different Nsubstituted chloroacetamides afforded the one pot synthesis of 2-(2-methylquinoxalin-3-ylthio-N-substitutedaryl/ alkyl-acetamides(5a-k. 2-chloro-N-substituted acetamides were prepared by treating substituted anilines in glacial acetic acid with chloroacetylchloride, warming on the water bath for half an hour and then precipitating, 2- chloro-N-substituted acetamides by addition of saturated aqueous solution of anhydrous sodium acetate. A compound 2-(benzylthio-3-methylquinoxaline 5l was also prepared. The newly synthesized compounds have been characterized by IR, and 1HNMR spectra, analysis. All compounds (5a-l were screened for their in vivo anti inflammatory activity by carrageenan induced rat paw edema method. Compounds 5a, 5b, 5d, 5e, 5g and 5k have been found to possess good anti inflammatory activity.

  7. Metabolism of acetochlor herbicide in tolerant and sensitive plant species

    International Nuclear Information System (INIS)

    Metabolism of acetochlor (2-chloro-N-)2-ethyl-6-methyl-phenyl(-N-)ethoxymethyl(acetamide) herbicide was traced in tolerant corn (Zea mays L.) and sensitive wheat (Triticum aestivum L.). Both resistant and susceptible plant species were found to be able to metabolize acetochlor absorbed. However, a faster metabolism of the herbicide was observed in the tolerant plants. (author)

  8. Enzymatic synthesis of 5-/sup 3/H-indole-3-acetic acid and 5-/sup 3/H-indole-3-acetyl-myo-inositol from 5-/sup 3/H-L-trytophan

    Energy Technology Data Exchange (ETDEWEB)

    Michalczuk, L.; Chisnell, J.R. (Michigan State Univ., East Lansing (USA). Dept. of Botany and Plant Pathology)

    1982-01-01

    Labeled 1-tryptophan is converted to indole-3-acetamide and then to indole-3-acetic acid by enzymes from Pseudomonas savastanoi. Labeled indole-3-acetic acid can be converted to indole-3-acetyl-1-O-..beta..-D-glucose and to indole-3-acetyl-myo-inositol by enzymes from kernels of Zea mays sweet corn.

  9. Effect of meteorology and soil condition on metolachlor and atrazine volatilization over a 10 year period

    Science.gov (United States)

    A 10-year study was conducted to focus on the impact of soil and climatic factors governing herbicide volatilization from an agricultural field. For the first 5 years, metolachlor [2-chloro-N-(2-ethyl-6-methylphenyl)-N-(2-methoxy-1-methylethyl) acetamide] and atrazine [6-chloro-N-ethyl-N’-(1-methyl...

  10. A New Alkaloid from Sinomenium acutum

    Institute of Scientific and Technical Information of China (English)

    Wei Ming CHENG; Feng QIU; Li Jun WU; Xin Sheng YAO

    2005-01-01

    Sinomenium acutum is widely used in East and South Asia for the treatment of many diseases, especially rheumatoid arthritis (RA). The chemical research on Sinomenium acutum led to the isolation of a new alkaloid compound (1). On the basis of chemical evidences and spectral analysis, 1 was identified as N-(1, 7-dimethoxylphenanthren-2-yl)acetamide.

  11. The Aspergillus nidulans amdS gene as a marker for the identification of multicopy T-DNA integration events in Agrobacterium-mediated transformation of Aspergillus awamori

    NARCIS (Netherlands)

    Michielse, C.B.; Ram, A.F.J.; Hondel, C.A.M.J.J. van den

    2004-01-01

    The Aspergillus nidulans amdS selection marker was used for the identification of multicopy T-DNA insertions in Agrobacterium-mediated transformation of Asp. awamori. The selection of transformants on agar plates containing acetamide as sole nitrogen source and hygromycin resulted in a six-fold decr

  12. Deuteration of acetanilides

    Energy Technology Data Exchange (ETDEWEB)

    Chin, S.K.; Collier, R.; Hutchinson, D.W. (Warwick Univ., Coventry (UK). Dept. of Chemistry and Molecular Sciences)

    1982-09-01

    The base-catalysed exchange of a proton of the methyl groups in acetanilides can be used to incorporate deuterium into these amides. 4'-Hydroxyl-2(/sup 2/H)acetanilide (acetaminophen, paracetamol) can be prepared by the demethylation with boron tribromide of 4'-methoxy-2(/sup 2/H) acetamide obtained by this base-catalysed exchange.

  13. Synthesis of Some New Thiazole Derivatives and Their Biological Activity Evaluation

    Directory of Open Access Journals (Sweden)

    Leyla Yurttaş

    2015-01-01

    Full Text Available New 2-(4-arylpiperazine-1-yl-N-[4-(2-(4-substituted phenylthiazol-4-ylphenyl]acetamide derivatives were synthesized and evaluated for their antimicrobial and anticholinesterase activities. Acetylcholinesterase inhibitory activities of the compounds were found weak contrary to expectations. It is unlikely that antifungal activity of the compounds was found significant, especially against Candida parapsilosis.

  14. Ambient temperature deposition of gallium nitride/gallium oxynitride from a deep eutectic electrolyte, under potential control.

    Science.gov (United States)

    Sarkar, Sujoy; Sampath, S

    2016-05-11

    A ternary, ionically conducting, deep eutectic solvent based on acetamide, urea and gallium nitrate is reported for the electrodeposition of gallium nitride/gallium indium nitride under ambient conditions; blue and white light emitting photoluminescent deposits are obtained under potential control. PMID:27074315

  15. METHOD 535: MEASUREMENT OF CHLOROACETANILIDE AND CHLOROACETAMIDE HERBICIDE DEGRADATES IN DRINKING WATER BY SOLID PHASE EXTRACTION AND LIQUID CHROMATOGRAPHY/TANDEM MASS SPECTROMETRY (LC/MS/MS)

    Science.gov (United States)

    Over the past several years, ethanesulfonic acid (ESA) and oxanilic acid (OA) degradation products of acetanilide/acetamide herbicides have been found in U.S. ground waters and surface waters. The substitution of the sulfonic acid or the carbonic acid for the chlorine atom great...

  16. Millimeter-Wave Spectroscopy for Analytical Chemistry: Thermal Evolution of Low Volatility Impurities and Detection with a Fourier Transform Molecular Rotational Resonance Spectrometer (tev Ft-Mrr

    Science.gov (United States)

    Harris, Brent; Fields, Shelby S.; Neill, Justin L.; Pulliam, Robin; Muckle, Matt; Pate, Brooks

    2016-06-01

    Recent advances in Fourier transform millimeter-wave spectroscopy techniques have renewed the application reach of molecular rotational spectroscopy for analytical chemistry. We present a sampling method for sub ppm analysis of low volatility impurities by thermal evolution from solid powders using a millimeter-wave Fourier transform molecular rotational resonance (FT-MRR) spectrometer for detection. This application of FT-MRR is relevant to the manufacturing of safe oral pharmaceuticals. Low volatility impurities can be challenging to detect at 1 ppm levels with chromatographic techniques. One such example of a potentially mutagenic impurity is acetamide (v.p. 1 Torr at 40 C, m.p. 80 C). We measured the pure reference spectrum of acetamide by flowing the sublimated vapor pressure of acetamide crystals through the FT-MRR spectrometer. The spectrometer lower detection level (LDL) for a broadband (> 20 GHz, 10 min.) spectrum is 300 nTorr, 30 pmol, or 2 ng. For a 50 mg powder, perfect sample transfer efficiency can yield a w/w % detection limit of 35 ppb. We extended the sampling method for the acetamide reference measurement to an acetaminophen sample spiked with 5000 ppm acetamide in order to test the sample transfer efficiency when liberated from an pharmaceutical powder. A spectral reference matching algorithm detected the presence of several impurities including acetaldehyde, acetic acid, and acetonitrile that evolved at the melting point of acetaminophen, demonstrating the capability of FT-MRR for identification without a routine chemical standard. The method detection limit (MDL) without further development is less than 10 ppm w/w %. Resolved FT-MRR mixture spectra will be presented with a description of sampling methods.

  17. Crystal structure of tetrakis(μ-N-phenylacetamidato-κ4N:O;κ4O:N-bis[(2-methylbenzonitrile-κNrhodium(II](Rh—Rh

    Directory of Open Access Journals (Sweden)

    Cassandra T. Eagle

    2014-09-01

    Full Text Available The complex molecule of the title compound, [Rh2{N(C6H5COCH3}4(C8H7N2], exhibits inversion symmetry. The four acetamidate ligands bridging the dirhodium core are arranged in a 2,2-trans manner with two N atoms and two O atoms coordinating to each RhII atom trans to one another. The Neq—Rh—Rh—Oeq torsion angles on the acetamidate bridge vary between −4.07 (5 and −6.78 (7°. The axial nitrile ligands complete the distorted octahedral coordination sphere of each RhII atom and show a nonlinear coordination with Rh—N—C bond angles of 151.6 (3 and 152.5 (3°. The bond lengths of the two nitrile triple bonds are 1.133 (5 and 1.137 (5 Å.

  18. (3-Methylbenzonitrile-1κN-cis-tetrakis(μ-N-phenylacetamidato-1:2κ4N:O;1:2κ4O:N-dirhodium(II(Rh—Rh

    Directory of Open Access Journals (Sweden)

    Cassandra T. Eagle

    2014-08-01

    Full Text Available The complex molecule of the title compound, [Rh2{N(C6H5COCH3}4(NCC7H7], has crystallographically-imposed mirror symmetry. The four acetamide ligands bridging the dirhodium core are arranged in a 2,2-cis manner with two N atoms and two O atoms coordinating to the unique RhII atom cis to one another. The Neq—Rh—Rh—Oeq torsion angles on the acetamide bridge are 0.75 (7 and 1.99 (9°. The axial nitrile ligand completes the distorted octahedral coordination sphere of one RhII atom and shows a nonlinear coordination, with an Rh—N—C bond angle of 162.8 (5°; the N—C bond length is 1.154 (7 Å.

  19. Synthesis of some benzimidazole derivatives endowed with 1,2,3-triazole as potential inhibitors of hepatitis C virus.

    Science.gov (United States)

    Youssif, Bahaa G M; Mohamed, Yaseen A M; Salim, Mohammed T A; Inagaki, Fuyuhiko; Mukai, Chisato; Abdu-Allah, Hajjaj H M

    2016-06-01

    New derivatives of 2-thiobenzimidazole incorporating triazole moiety were synthesized, characterized and tested in vitro for antiviral activity against hepatitis C virus (HCV) and hepatitis B virus (HBV). Their cytotoxicity was determined by the reduction in the number of viable cell. All of the synthesized compounds are inactive against HBV and some showed activity against HCV. In particular, two compounds showed significant activity, 2-{4-[(1-benzoylbenzimidazol-2-ylthio)methyl]-1H-1,2,3-triazol-1-yl}-N-(p-nitro-phenyl)-acetamide (13) and 2-(4-{[1-(p-chlorobenzoyl)-benzimidazol-2-ylthio)methyl]-1H-1,2,3-triazol-1-yl}-N-(p-nitrophenyl)-acetamide (17). The results give an insight into the importance of the substituent at position 2 of benzimidazole for the inhibition of HCV. PMID:27279065

  20. Synthetic approaches to multifunctional indenes

    Science.gov (United States)

    López-Pérez, Sara; Dinarès, Immaculada

    2011-01-01

    Summary The synthesis of multifunctional indenes with at least two different functional groups has not yet been extensively explored. Among the plausible synthetic routes to 3,5-disubstituted indenes bearing two different functional groups, such as the [3-(aminoethyl)inden-5-yl)]amines, a reasonable pathway involves the (5-nitro-3-indenyl)acetamides as key intermediates. Although several multistep synthetic approaches can be applied to obtain these advanced intermediates, we describe herein their preparation by an aldol-type reaction between 5-nitroindan-1-ones and the lithium salt of N,N-disubstituted acetamides, followed immediately by dehydration with acid. This classical condensation process, which is neither simple nor trivial despite its apparent directness, permits an efficient entry to a variety of indene-based molecular modules, which could be adapted to a range of functionalized indanones. PMID:22238553

  1. Synthesis, characterization, fluorescence and DNA-binding studies of europium(Ⅲ) pirates complexes with amide-based 2,3-dihydroxynaphthalene derivatives

    Institute of Scientific and Technical Information of China (English)

    LI Hanyu; YANG Tianlin; DING Ling; WANG Wenhua

    2012-01-01

    Two ligands 2,2'-[2,3-naphthylenebis(oxy)]-bis(N-benzyl(acetamide)(L1) and 22'-[23-naphthylenebis (oxy)]-bis(N,N-diphenyl (acetamide)(L2) and their europium(Ⅲ) picrate complexes were synthesized.The complexes were characterized by elemental analysis,infrared (IR),thermogravimetry and differential thermal analysis (TG-DTA) and molar conductivity.Fluorescent experiments showed that the resonance level of the Eu(Ⅲ) matched better to the triplet state energy level of the ligand L2 than that of the ligand L1 and the fluorescence intensifies of the complexes were reduced with the raising coordination ability of solvent.In addition,the interactions between the complexes and DNA were studied by means of spectrometry and cyclic voltammetry.The results suggested that the complexes could bind to DNA through intercalation and the complex 1 binded to DNA more strongly than the complex 2.

  2. 40 CFR Appendix Viii to Part 261 - Hazardous Constituents

    Science.gov (United States)

    2010-07-01

    ... U023 Benzyl chloride Benzene, (chloromethyl)- 100-44-7 P028 Beryllium powder Same 7440-41-7 P015...- 53-96-3 U005 Acetyl chloride Same 75-36-5 U006 1-Acetyl-2-thiourea Acetamide, N-(aminothioxomethyl...,4abeta,5alpha,8alpha, 8abeta)- 309-00-2 P004 Allyl alcohol 2-Propen-1-ol 107-18-6 P005 Allyl chloride...

  3. N-Bromosuccinimide Catalyzed One-pot and Rapid Synthesis of Acetamidobenzyl Naphthols under Mild and Solvent-free Conditions

    Institute of Scientific and Technical Information of China (English)

    SHATERIAN Hamid Reza; YARAHMADI Hossein; GHASHANG Majid; SAFARI MEHMANDOSTI Moharram

    2008-01-01

    An efficient,facile and expeditious direct protocol for the preparation of acetamidobenzyl naphthols employing a multi-component and one-pot condensation reaction of 2-naphthoi,benzaldehydes,and acetamide in the presence of N-bromosuccinimide(NBS)under thermal and microwave irradiation conditions has been described.The present protocol with NBS catalyst is convincingly superior to the recently reported catalytic methods.

  4. Preparation and Application of Perchloric Acid Supported on Alumina (Al2O3-HCIO4) to the Synthesis of α-(α-Amidobenzyl)-β-naphthols

    Institute of Scientific and Technical Information of China (English)

    SHATERIAN,Hamid Reza; KHORAMI,Fahimeh; AMIRZADEH,Azita; GHASHANG,Majid

    2009-01-01

    Preparation of perchloric acid supported on alumina and its primary application as a solid supported heterogeneous catalyst to the synthesis of α-(α-amidobenzyl)-β-naphthols by a one-pot,three-component condensation of benzaldehydes,β-naphthol and acetamide or benzamide under thermal solvent-free conditions were described.The present methodology offers several advantages such as simple procedure,shorter reaction time,and excellent yields.

  5. Spectroscopy of the amide-I modes of acetanilide

    International Nuclear Information System (INIS)

    Raman measurements were made on acetanilide (N-phenyl-acetamide). Data are presented of the integrated intensity of the 1650 cm-1 band as a function of temperature. The experimental procedures and data reduction were highly rigorous and are believed to be to most reliable data available. A concise theory of polaron states is presented and used to interpret the data. 22 refs., 4 figs., 1 tab

  6. Piracetam and TRH analogues antagonise inhibition by barbiturates, diazepam, melatonin and galanin of human erythrocyte D-glucose transport

    OpenAIRE

    Richard J Naftalin; Cunningham, Philip; Afzal-Ahmed, Iram

    2004-01-01

    Nootropic drugs increase glucose uptake into anaesthetised brain and into Alzheimer's diseased brain. Thyrotropin-releasing hormone, TRH, which has a chemical structure similar to nootropics increases cerebellar uptake of glucose in murine rolling ataxia. This paper shows that nootropic drugs like piracetam (2-oxo 1 pyrrolidine acetamide) and levetiracetam and neuropeptides like TRH antagonise the inhibition of glucose transport by barbiturates, diazepam, melatonin and endogenous neuropeptide...

  7. Design and synthesis of a novel, orally active, brain penetrant, tri-substituted thiophene based JNK inhibitor

    Energy Technology Data Exchange (ETDEWEB)

    Bowers, Simeon; Truong, Anh P.; Neitz, R. Jeffrey; Neitzel, Martin; Probst, Gary D.; Hom, Roy K.; Peterson, Brian; Galemmo, Jr., Robert A.; Konradi, Andrei W.; Sham, Hing L.; Tóth, Gergley; Pan, Hu; Yao, Nanhua; Artis, Dean R.; Brigham, Elizabeth F.; Quinn, Kevin P.; Sauer, John-Michael; Powell, Kyle; Ruslim, Lany; Ren, Zhao; Bard, Frédérique; Yednock, Ted A.; Griswold-Prenner, Irene (Elan)

    2012-02-28

    The SAR of a series of tri-substituted thiophene JNK3 inhibitors is described. By optimizing both the N-aryl acetamide region of the inhibitor and the 4-position of the thiophene we obtained single digit nanomolar compounds, such as 47, which demonstrated an in vivo effect on JNK activity when dosed orally in our kainic acid mouse model as measured by phospho-c-jun reduction.

  8. Double stereodifferentiation in the "acetate-type" aldol reaction with garner's aldehyde. Stereocontrolled synthesis of polyhydroxylated gamma-amino carbonyl compounds.

    Science.gov (United States)

    Vicario, Jose L; Rodriguez, Mónica; Badía, Dolores; Carrillo, Luisa; Reyes, Efraim

    2004-09-01

    [reaction: see text] The aldol reaction of acetamide enolates with protected chiral alpha-amino-beta-hydroxy aldehyde 1 (Garner's aldehyde) has been performed in a stereocontrolled way under double stereodifferentiation conditions using pseudoephedrine as the additional chiral information source attached to the enolate reagent. In addition, the obtained adduct has been transformed into other valuable chiral building blocks such as gamma-amino-beta,delta-dihydroxy acids, esters, and ketones. PMID:15330615

  9. Inducible nitric oxide synthase is involved in the modulation of depressive behaviors induced by unpredictable chronic mild stress

    OpenAIRE

    Peng Yun-Li; Liu Yu-Ning; Liu Lei; Wang Xia; Jiang Chun-Lei; Wang Yun-Xia

    2012-01-01

    Abstract Background Experiences and inflammatory mediators are fundamental in the provocation of major depressive disorders (MDDs). We investigated the roles and mechanisms of inducible nitric oxide synthase (iNOS) in stress-induced depression. Methods We used a depressive-like state mouse model induced by unpredictable chronic mild stress (UCMS). Depressive-like behaviors were evaluated after 4 weeks of UCMS, in the presence and absence of the iNOS inhibitor N-(3-(aminomethyl)benzyl)acetamid...

  10. One-pot synthesis of 1-amidoalkyl-2-naphthols catalyzed by melamine-Br3 under solvent-free conditions

    Institute of Scientific and Technical Information of China (English)

    Arash Ghorbani-Choghamarani; Shima Rashidimoghadam

    2014-01-01

    A facile and efficient method has been developed for the synthesis of 1-amidoalkyl-2-naphthols via the one-pot multi-component condensation of 2-naphthol with aromatic aldehydes and acetamide or thioacetamide in the presence of melamine-Br3 under solvent-free conditions. There are several advantages to this reaction, including high yields, short reaction time, and high catalytic efficiency.

  11. Chemoselective hydrogenation of carbonyl compounds and acceptorless dehydrogenative coupling of alcohols.

    Science.gov (United States)

    Spasyuk, Denis; Vicent, Cristian; Gusev, Dmitry G

    2015-03-25

    OsHCl(CO)[κ(3)-PyCH2NHC2H4NHPtBu2] is the first efficient catalyst for chemoselective reduction of challenging unsaturated esters to enols and for acceptorless coupling of amines with MeOH and EtOH affording formamides and acetamides. The NMR, ESI-MS, and DFT data indicate a mechanism proceeding in the metal coordination sphere and producing no free organic intermediates. PMID:25741992

  12. Disperse Dyes Based on Thiazole, Their Dyeing Application on Polyester Fiber and Their Antimicrobial Activity

    Directory of Open Access Journals (Sweden)

    S. K. Zadafiya

    2013-01-01

    Full Text Available Various diazotized aryl amines were coupled with N-(4-nitrophenyl-2-[(4-phenyl-1,3-thiazol-2-ylamino]acetamide to give the corresponding various azo disperse dyes (D1-D13. These dyes were applied to polyester fiber by HTHP method and their fastness properties were evaluated. Dyes were characterized by IR, elemental analysis, and NMR spectral studies. These dyes showed very good antibacterial and antifungal activities.

  13. Disperse Dyes Based on Thiazole, Their Dyeing Application on Polyester Fiber and Their Antimicrobial Activity

    OpenAIRE

    Zadafiya, S. K.; J. H. Tailor; Malik, G. M.

    2013-01-01

    Various diazotized aryl amines were coupled with N-(4-nitrophenyl)-2-[(4-phenyl-1,3-thiazol-2-yl)amino]acetamide to give the corresponding various azo disperse dyes (D1-D13). These dyes were applied to polyester fiber by HTHP method and their fastness properties were evaluated. Dyes were characterized by IR, elemental analysis, and NMR spectral studies. These dyes showed very good antibacterial and antifungal activities.

  14. Dielectric behaviour of some amides and formamides dissolved in nonpolar solvents under static electric field

    Indian Academy of Sciences (India)

    S Sahoo; S K Sit

    2011-08-01

    Structural and associational aspects of polar amides () like formamide, acetamide, Nmethyl acetamide (NMA), N,N-dimethyl formamide (DMF), N,N-dimethyl acetamide (DMA) and acetanilide dissolved in the nonpolar solvent () benzene or 1,4-dioxan have been estimated from the measured static relative permittivity 0 and high-frequency permittivity ∞ at different weight fractions s of polar solute at 35°C under static electric field using Debye model of polar liquid molecule. The static dipole moments s are compared with s reported from conductivity method and theoretical theos to get exact cal $\\cdot$ theos of the molecules are predicted from the available bond angles and bond moments where difference in electron affinity exists between two adjacent atoms of a polar group due to inductive, mesomeric and electromeric effects in them. Solute–solute molecular association for NMA in benzene and solute–solvent association for other amides are ascertained to arrive at their conformational structures.

  15. Design and Synthesis of Novel Antimicrobial Acyclic and Heterocyclic Dyes and Their Precursors for Dyeing and/or Textile Finishing Based on 2-N-Acylamino-4,5,6,7-tetrahydro-benzo[b]thiophene Systems

    Directory of Open Access Journals (Sweden)

    Rafat Milad Mohareb

    2011-07-01

    Full Text Available A series of novel polyfunctionalized acyclic and heterocyclic dye precursors and their respective azo (hydrazone counterpart dyes and dye precursors based on conjugate enaminones and/or enaminonitrile moieties were synthesized. The dyes and their precursors are based on 2-cyano-N-(3-cyano-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl-acetamide, 2-ethoxycarbonyl-N-(3-cyano-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl-acetamide or 2-phenylcarbamoyl-N-(3-cyano-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl-acetamide systems as precursors. The latter compounds were used to synthesize polyfunctional thiophene-, thiazole-, pyrazole, pyridine-, pyrimidine-, oxazine-, as well as acyclic moieties. The dyes and dye precursors were characterized by elemental analysis and spectral methods. All dyes and their precursors were screened in vitro and evaluated for both their antibacterial and antifungal activities. MIC data of the novel dye systems and their respective precursors showed significant antimicrobial activity against most tested organisms. Some compounds exhibited comparable or even higher efficiency than selected standards. Dyes were applied at 5% depth for disperse dyeing of nylon, acetate and polyester fabrics. Their spectral characteristics and fastness properties were measured and evaluated.

  16. Design and synthesis of novel antimicrobial acyclic and heterocyclic dyes and their precursors for dyeing and/or textile finishing based on 2-N-acylamino-4,5,6,7-tetrahydro-benzo[b]thiophene systems.

    Science.gov (United States)

    Shams, Hoda Zaki; Mohareb, Rafat Milad; Helal, Maher Helmy; Mahmoud, Amira El-Sayed

    2011-07-26

    A series of novel polyfunctionalized acyclic and heterocyclic dye precursors and their respective azo (hydrazone) counterpart dyes and dye precursors based on conjugate enaminones and/or enaminonitrile moieties were synthesized. The dyes and their precursors are based on 2-cyano-N-(3-cyano-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)-acetamide, 2-ethoxycarbonyl-N-(3-cyano-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)-acetamide or 2-phenylcarbamoyl-N-(3-cyano-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)-acetamide systems as precursors. The latter compounds were used to synthesize polyfunctional thiophene-, thiazole-, pyrazole, pyridine-, pyrimidine-, oxazine-, as well as acyclic moieties. The dyes and dye precursors were characterized by elemental analysis and spectral methods. All dyes and their precursors were screened in vitro and evaluated for both their antibacterial and antifungal activities. MIC data of the novel dye systems and their respective precursors showed significant antimicrobial activity against most tested organisms. Some compounds exhibited comparable or even higher efficiency than selected standards. Dyes were applied at 5% depth for disperse dyeing of nylon, acetate and polyester fabrics. Their spectral characteristics and fastness properties were measured and evaluated.

  17. Concomitant Pseudopolymorphs of 10-Deacetyl Baccatin III

    OpenAIRE

    Tatini, Lakshmi Kumar; Rao, N. Someswara; Khan, Muzaffar; Peraka, Krishna Sumanth; Reddy, K. V. S. R. Krishna

    2013-01-01

    Three new solvates [mono-dimethyl sulfoxide (mono-DMSO), mono-dimethyl acetamide (mono-DMA) and mono-dimethyl formamide (mono-DMF)] of 10-Deacetyl baccatin III, were generated by slow evaporation in DMSO, DMF, and DMSO/DMA (1:1) solvent systems respectively. Two concomitant forms mono-DMSO(a new form) and di-DMSO (a known form) were obtained in the DMSO solvent system. Yet two other concomitant forms mono-DMA (a new form) and di-DMSO (a known form) were obtained in DMSO/DMA (1:1) solvent syst...

  18. Revealing the biotechnological potential of Delftia sp. JD2 by a genomic approach

    OpenAIRE

    Morel, María A.; Andrés Iriarte; Eugenio Jara; Héctor Musto; Susana Castro-Sowinski

    2016-01-01

    Delftia sp. JD2 is a chromium-resistant bacterium that reduces Cr(VI) to Cr(III), accumulates Pb(II), produces the phytohormone indole-3-acetic acid and siderophores, and increases the plant growth performance of rhizobia in co-inoculation experiments. We aimed to analyze the biotechnological potential of JD2 using a genomic approach. JD2 has a genome of 6.76Mb, with 6,051 predicted protein coding sequences and 93 RNA genes (tRNA and rRNA). The indole-acetamide pathway was identified as respo...

  19. Preferential binding of growth inhibitory prostaglandins by the target protein of a carcinogen.

    OpenAIRE

    S H Khan; Sorof, S

    1990-01-01

    Liver fatty acid binding protein (L-FABP) is the principal target protein of the hepatic carcinogen N-(2-fluorenyl)acetamide (2-acetylaminofluorene) in rat liver. In addition, the cyclopentenone prostaglandins (PG), PGA, PGJ2, and delta 12-PGJ2, inhibit the growth of many cell types in vitro. This report describes the preferential binding of the growth inhibitory prostaglandins by L-FABP and the reversible inhibition of thymidine incorporation into DNA by PGA2 and delta 12-PGJ2 in primary cul...

  20. Antianxiety and antidepressant-like effects of AC-5216, a novel mitochondrial benzodiazepine receptor ligand

    OpenAIRE

    Kita, Atsuko; Kohayakawa, Hitoshi; Kinoshita, Tomoko; Ochi, Yoshiaki; Nakamichi, Keiko; Kurumiya, Satoshi; Furukawa, Kiyoshi; Oka, Makoto

    2004-01-01

    We investigated the ability of N-benzyl-N-ethyl-2-(7,8-dihydro-7-methyl-8-oxo-2-phenyl-9H-purin-9-yl)acetamide (AC-5216), a novel mitochondrial benzodiazepine receptor (MBR) ligand, to produce anti-anxiety and antidepressant-like effects in various animal models.AC-5216 showed high affinity for MBRs prepared from rat whole brain (Ki 0.297 nM), rat glioma cells (IC50 3.04 nM) and human glioma cells (IC50 2.73 nM), but only negligible affinity for the other main receptors including central benz...

  1. Highly Efficient N-Monomethylation of Primary Aryl Amines

    Institute of Scientific and Technical Information of China (English)

    PENG, Yiyuan; LIU, Hanliang; TANG, Min; CAI, Lisheng; PIKE, Victor

    2009-01-01

    A highly efficient method for specific synthesis of N-monomethylarylamines is presented. Anilines were treated with acetic anhydride and triethylamine in dry CH2Cl2 to give the corresponding acetamides. The subsequent N-monomethylation of acetyl aryl amines with methyl iodide and Nail in THF introduced methyl group. Acid hy- drolysis of the N-methyl acetanilides in ethylene glycol generated the corresponding N-methyl-N-aryi amines in high yields. This method was also used to synthesize (E)-2-bromo-5-(4-methylaminostyryl)pyridine that may be useful as an amyloid imaging agent for Alzheimer's disease.

  2. 2-Heteroaryl Benzimidazole Derivatives as Melanin Concentrating Hormone Receptor 1 (MCH-R1) Antagonists

    Energy Technology Data Exchange (ETDEWEB)

    Lim, Chae Jo; Kim, Jeong Young; Lee, Byung Ho; Oh, Kwangseok; Yi, Kyu Yang [Korea Research Institute of Chemical Technology, Daejeon (Korea, Republic of)

    2013-08-15

    A novel series of 2-heteroaryl substituted benzimidazole derivatives, containing the piperidinylphenyl acetamide group at the 1-position, were synthesized and evaluated as MCH-R1 antagonists. Extensive SAR investigation probing the effects of C-2 heteroaryl group led to the identification of 2-[2-(pyridin-3-yl)ethyl] analog 3o, which exhibits highly potent MCH-R1 binding activity with an IC{sub 50} value of 1 nM. This substance 3o also has low hERG binding activity, good metabolic stability, and favorable pharmacokinetic properties.

  3. Synthesis and in vitro Evaluation of New Benzothiazole Derivatives as Schistosomicidal Agents

    OpenAIRE

    Mahran, Mona A; Samia William; Fatem Ramzy; Sembel, Amira M

    2007-01-01

    A series of benzothiazol-2-yl-dithiocarbamates 3a-d along with their copper complexes 4a-c were synthesized via the reaction of suitable alkyl, aralkyl or heteroaryl halides with the sodium salt of benzothiazol-2-yl-dithiocarbamic acid, followed by complexation with copper sulphate. N-(4-Acetyl-5-aryl-4,5-dihydro-1,3,4-thiadiazol-2-yl)-N-benzothiazol-2-yl-acetamides 7a-c were synthesized by cyclization of the appropriate thiosemicarbazones 6a-c in acetic anhydride. Selected compounds were scr...

  4. Oxygen transfer from an intramolecularly coordinated diaryltellurium oxide to acetonitrile. Formation and combined AIM and ELI-D analysis of a novel diaryltellurium acetimidate.

    Science.gov (United States)

    Mallow, Ole; Bolsinger, Jens; Finke, Pamela; Hesse, Malte; Chen, Yu-Sheng; Duthie, Andrew; Grabowsky, Simon; Luger, Peter; Mebs, Stefan; Beckmann, Jens

    2014-08-01

    The reaction of the intramolecularly coordinated diaryltellurium(IV) oxide (8-Me2NC10H6)2TeO with acetonitrile proceeds with oxygen transfer and gives rise to the formation of the novel zwitterionic diaryltelluronium(IV) acetimidate (8-Me2NC10H6)2TeNC(O)CH3 (1) in 57% yield. Hydrolysis of 1 with hydrochloric acid affords acetamide and the previously known diarylhydroxytelluronium(IV) chloride [(8-Me2NC10H6)2Te(OH)]Cl.

  5. Organic synthesis using (diacetoxyiodobenzene (DIB: Unexpected and novel oxidation of 3-oxo-butanamides to 2,2-dihalo-N-phenylacetamides

    Directory of Open Access Journals (Sweden)

    Wei-Bing Liu

    2012-03-01

    Full Text Available A novel and reliable method for the direct preparation of 2,2-dihalo-N-phenylacetamides is reported. The key transformation involves the cleavage of a carbon–carbon bond in the presence of DIB and a Lewis acid as the halogen source, and thus this method significantly expands the value of DIB as a unique and powerful tool in chemical synthesis. This protocol not only adds a new aspect to reactions that use other hypervalent iodine reagents but also provides a wide space for the synthesis of disubstituted acetamides.

  6. Organic synthesis using (diacetoxyiodo)benzene (DIB): Unexpected and novel oxidation of 3-oxo-butanamides to 2,2-dihalo-N-phenylacetamides

    Science.gov (United States)

    Chen, Cui; Zhang, Qing

    2012-01-01

    Summary A novel and reliable method for the direct preparation of 2,2-dihalo-N-phenylacetamides is reported. The key transformation involves the cleavage of a carbon–carbon bond in the presence of DIB and a Lewis acid as the halogen source, and thus this method significantly expands the value of DIB as a unique and powerful tool in chemical synthesis. This protocol not only adds a new aspect to reactions that use other hypervalent iodine reagents but also provides a wide space for the synthesis of disubstituted acetamides. PMID:22509203

  7. Bidirectional water fluxes and specificity for small hydrophilic molecules in aquaporins 0-5

    DEFF Research Database (Denmark)

    Meinild, A K; Klærke, Dan Arne; Zeuthen, T

    1998-01-01

    for the osmotic water permeability (L p) were obtained in swelling as in shrinkage experiments demonstrating, for the first time, that aquaporins are bidirectional. The reflection coefficients (¿) of urea, glycerol, acetamide, and formamide at 23¿°C were: AQP0: 1, 1, 0.8, 0.6; AQP1: 1, 0.8, 1, 1; AQP2: 1, 0.8, 1...... and increased ¿glyc to 1 and ¿form to 0.6. We conclude that the pore of the various aquaporins are structurally different and that a simple steric model is insufficient to explain solute-pore interactions....

  8. Enantiospecific Synthesis of All Four Stereoisomers of Novel Bicyclic Arylacetamides as κ—Opioid Agonists

    Institute of Scientific and Technical Information of China (English)

    龙亚秋; 牟奇勇; 仇达萍; 吴瑞琴

    2002-01-01

    Conformationally constrained bicyclic derivatives of the potent and selective κ-opioid receptor agonist 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-Phenyl-2-(1-Pyrrolidinyl)-ethyl]acetamide(3,ICI-199,441)were designed to explore the effect of the conformational restriction and stereochemistry of the pharmacophoric ethylenediamine incorporated into the pyrrolidine on the affinity and κ-selectivity.A facile enantiosipecitfic synthetic route was extablished to afford all four stereoisomers starting from readily available amino acids through mild cyclization and amide formation.

  9. Enantiospecific Synthesis of All Four Stereoisomers of Novel Bicyclic Arylacetamides as κ-Opioid Agonists

    Institute of Scientific and Technical Information of China (English)

    LONG,Ya-Qiu(龙亚秋); MOU,Qi-Yong(牟奇勇); QIU,Da-Ping(仇达萍); WU,Rui-Qin(吴瑞琴)

    2002-01-01

    Conformationally constrained bicyclic derivatives of the potent and selective κ-opioid receptor agonist 2-(3,4-dichlorophenyl)-N-methyl- N- [ (1S ) - 1-phenyl-2- (1-pyrrolidinyl)-ethyl] acetamide (3, ICI-199,441) were designed to explore the effect of the conformational restriction and stereochemistry of the pharmacophoric ethylenediamine incorporated into the pyrrolidine on the affinity and κ-selectivity. A facile enantiospecific synthetic route was established to afford all four stereoisomers starting from readily available amino acids through mild cyclization and amide formation.

  10. Two half-sandwiched ruthenium (II compounds containing 5-fluorouracil derivatives: synthesis and study of DNA intercalation.

    Directory of Open Access Journals (Sweden)

    Zhao-Jun Li

    Full Text Available Two novel coordination compounds of half-sandwiched ruthenium(II containing 2-(5-fluorouracil-yl-N-(pyridyl-acetamide were synthesized, and their intercalation binding modes with calf thymus DNA were revealed by hyperchromism of ultraviolet-visible spectroscopy; the binding constants were determined according to a Langmuir adsorption equation that was deduced on the base of careful cyclic voltammetry measurements. The two compounds exhibited DNA intercalation binding activities with the binding constants of 1.13×106 M-1 and 5.35 ×105 M-1, respectively.

  11. 18F-EF5 PET Is Predictive of Response to Fractionated Radiotherapy in Preclinical Tumor Models

    OpenAIRE

    Rehan Ali; Sandeep Apte; Marta Vilalta; Murugesan Subbarayan; Zheng Miao; Chin, Frederick T.; Graves, Edward E.

    2015-01-01

    We evaluated the relationship between pre-treatment positron emission tomography (PET) using the hypoxic tracer 18F-[2-(2-nitro-1-H-imidazol-1-yl)-N-(2,2,3,3,3- pentafluoropropyl) acetamide] (18F-EF5) and the response of preclinical tumor models to a range of fractionated radiotherapies. Subcutaneous HT29, A549 and RKO tumors grown in nude mice were imaged using 18F-EF5 positron emission tomography (PET) in order to characterize the extent and heterogeneity of hypoxia in these systems. Based ...

  12. Role of pseudoephedrine as chiral auxiliary in the "acetate-type" aldol reaction with chiral aldehydes; asymmetric synthesis of highly functionalized chiral building blocks.

    Science.gov (United States)

    Ocejo, Marta; Carrillo, Luisa; Vicario, Jose L; Badía, Dolores; Reyes, Efraim

    2011-01-21

    We have studied in depth the aldol reaction between acetamide enolates and chiral α-heterosubstituted aldehydes using pseudoephedrine as chiral auxiliary under double stereodifferentiation conditions, showing that high diastereoselectivities can only be achieved under the matched combination of reagents and provided that the α-heteroatom-containing substituent of the chiral aldehyde is conveniently protected. Moreover, the obtained highly functionalized aldols have been employed as very useful starting materials for the stereocontrolled preparation of other interesting compounds and chiral building blocks such as pyrrolidines, indolizidines, and densely functionalized β-hydroxy and β-amino ketones using simple and high-yielding methodologies. PMID:21188970

  13. Electrodeposition of indium

    Energy Technology Data Exchange (ETDEWEB)

    Fouda, A.S.; Ahmed, A.I.; Madkour, L.H.

    Metallic indium was deposited from aqueous solutions of indium trichloride containing also, acetate, thiocyanate, chloride, iodide, sulphate, oxalate, ethanol, acetamide and citrate of sodium or potassium. The optimum conditions are: pH 2-5, current density 2-25 mA cm/sup -2/, temperature 30/sup O/C and metal ion concentration O.2 mol l/sup -1/. Deposits have been obtained on a platinum sheet cathode. Chemical analysis reveals that the purity of the indium is better than 99%. The rate of deposition is also determined. 15 refs.

  14. ESI MS, spectroscopic and PM5 semiempirical studies of Colchicine complexes with lithium, sodium and potassium salts

    Science.gov (United States)

    Kurek, Joanna; Boczoń, Władysław; Przybylski, Piotr; Brzezinski, Bogumił

    2007-11-01

    The colchicine complexes with Li +, Na + and K + cations have been synthesized and studied by ESI MS, 1H and 13C NMR, FT-IR and PM5 semiempirical methods. It has been shown that colchicine forms stable complexes of 1:1 stoichiometry with monovalent metal cations. For Li + cations also formation of the 2:1 stoichiometry complexes has been detected. The most stable structures of the complexes are those in which the acetamide groups are involved in the coordination process. The structures of the colchicine complexes with Li +, Na + and K + cations are visualized and discussed in details.

  15. Synthesis and characterization of new polyesters based on 2,5-bis[(4-chloro carboxyanilino)carbonyl]pyridine and aromatic diols

    Institute of Scientific and Technical Information of China (English)

    Khalil; Faghihi

    2010-01-01

    Six new polyesters 7a-f were synthesized through the solution polycondensation reaction of diacid chloride 5 with six aromatic diols 6a-f in N,N-dimethyl acetamide(DMAc) as solvent in the presence of pyridine as base.The polycondensation reaction produced a series of novel polyester containing pyridyl moiety in the main chain in high yields with inherent viscosities between 0.35 and 0.54 dL/g.The resulted polymers were fully characterized by means of FT-IR spectroscopy,elemental analyses,inherent viscosi...

  16. Influence of substituent on UV absorption and keto-enol tautomerism equilibrium of dibenzoylmethane derivatives

    Science.gov (United States)

    Zawadiak, Jan; Mrzyczek, Marek

    2012-10-01

    UV absorption spectra of dibenzoylmethane and its 23 derivatives with acetamide, tert-butyl, chloride, fluoride, hydroxyl, methyl, methoxy and nitro substituents in aromatic rings were collected. General influence of substituent on absorption maxima and absorption intensity was defined. Hyperchromic effects were observed for diketones with electron-donating groups in para postion. The keto-enol tautomerism equilibrium constant of obtained compounds was investigated with 1H NMR spectroscopy. Significant changes of equilibrium were observed only for ortho substituted compounds. Results revealed dissimilarity of substituent effects on absorption and keto-enol tautomerism of aromatic β-diketones.

  17. The occurrence of abscisic acid in inhibitors B1 and C from immature fruit of Ceratonia siliqua L. (carob) and in commercial carob syrup.

    Science.gov (United States)

    Most, B H; Gaskin, P; Macmillan, J

    1970-03-01

    The presence of abscisic acid in the inhibitors B1 and C from immature carob fruit, whole and minus seed, has been established by thin-layer and gas chromatography and by combined gas chromatography-mass spectrometry. Abscisic acid has been identified in commercial carob syrup by the same means. Most, if not all, of the growth inhibitory activity in these fractions is accounted for as abscisic acid by quantitative gas chromatography as the methyl ester. Trimethylsilylation of abscisic acid with bis (trimethylsilyl) acetamide in pyridine gives two isomeric tris(trimethylsilyl) derivatives.

  18. New thermally stable polyesters based on 2,5-pyridinedicarbonyl dichloride and aromatic diols: Synthesis and characterization

    Institute of Scientific and Technical Information of China (English)

    Hossein Nasr Isfahani; Khalil Faghihi

    2009-01-01

    Six new thermally stable polyesters (4a-f) were synthesized through the solution polycondensation reaction of 2,5-pyridine dicarbonyldichloride (2) with six aromatic diols in N,N'-dimethyl acetamide (DMAc) solution and in the presence of pyridine as a base. The polycondensation reactions produce a series of new polyesters (4a-f) in high yields, and inherent viscosity between 0.30 and 0.55 dL/g. The resulting polyesters were characterized by elemental analysis, viscosity measurements, thermal gravimetric analysis (TGA and DTG), solubility test, Fourier transform infrared (FT-IR) spectroscopy and gel permeation chromatography (GPC).

  19. GC-MS Metabolite Profiling of Extreme Southern Pinot noir Wines: Effects of Vintage, Barrel Maturation, and Fermentation Dominate over Vineyard Site and Clone Selection.

    Science.gov (United States)

    Schueuermann, Claudia; Khakimov, Bekzod; Engelsen, Søren Balling; Bremer, Phil; Silcock, Patrick

    2016-03-23

    Wine is an extremely complex beverage that contains a multitude of volatile and nonvolatile compounds. This study investiged the effect of vineyard site and grapevine clone on the volatile profiles of commercially produced Pinot noir wines from central Otago, New Zealand. Volatile metabolites in Pinot noir wines produced from five grapevine clones grown on six vineyard sites in close proximity, over two consecutive vintages, were surveyed using gas chromatography-mass spectrometry (GC-MS). The raw GC-MS data were processed using parallel factor analysis (PARAFAC2), and final metabolite data were analyzed by principal component analysis (PCA). Winemaking conditions, vintage, and barrel maturation were found to be the most dominant factors. The effects of vineyard site and clone were mostly vintage dependent. Although four compounds including β-citronellol, homovanillyl alcohol, N-(3-methylbutyl)acetamide, and N-(2-phenylethyl)acetamide discriminated the vineyard sites independent of vintage, Pinot noir wines from different clones were only partially discriminated by PCA, and marker compound selection remained challenging.

  20. One-Step Preparation of N-Doped Nanowhisker TiO2 by Micro Arc Oxidation

    Institute of Scientific and Technical Information of China (English)

    SU Yu-Cheng; ZHANG Gu-Ling; WANG Wen-Zhong; ZOU Bin; AO Le

    2011-01-01

    @@ Flowers, trees and coral like TiO2 Rlms are first produced by the micro-arc-oxidation method in electrolyte of phosphate.Nanowhiskers with high surface area grow at the tail ends of the coralloid film when the positive current density is set to be 17.14 A/dm2.With acetamide in electrolyte, N element is doped.The analysis results indicate that the ratio of anatase phase to rutile phases is about 2 : 1 in the micro-arc-oxidation produced N-TiO2 film.The optical absorption edge red shifts in the presence of N doping.%Flowers, trees and coral like TiO2 films are first produced by the micro-arc-oxidation method in electrolyte of phosphate. Nanowhiskers with high surface area grow at the tail ends of the coralloid film when the positive current density is set to be 17.14 A/dm2. With acetamide in electrolyte, N element is doped. The analysis results indicate that the ratio of anatase phase to rutile phases is about 2: 1 in the micro-arc-oxidation produced N-TiO2 film. The optical absorption edge red shifts in the presence of N doping.

  1. The postprandial plasma rye fingerprint includes benzoxazinoid-derived phenylacetamide sulfates.

    Science.gov (United States)

    Hanhineva, Kati; Keski-Rahkonen, Pekka; Lappi, Jenni; Katina, Kati; Pekkinen, Jenna; Savolainen, Otto; Timonen, Oskari; Paananen, Jussi; Mykkänen, Hannu; Poutanen, Kaisa

    2014-07-01

    The bioavailability of whole-grain rye-derived phytochemicals has not yet been comprehensively characterized, and different baking and manufacturing processes can modulate the phytochemical composition of breads and other rye products. The aim of our study was to find key differences in the phytochemical profile of plasma after the consumption of 3 breads containing rye bran when compared with a plain white wheat bread control. Plasma metabolite profiles of 12 healthy middle-aged men and women were analyzed using LC quadrupole time-of-flight mass spectrometry metabolomics analysis while fasting and at 60 min, 120 min, 240 min, and 24 h after consuming a meal that contained either 100% whole-grain sourdough rye bread or white wheat bread enriched with native unprocessed rye bran or bioprocessed rye bran. White wheat bread was used as the control. The meals were served in random order after a 12-h overnight fast, with at least 3 d between each occasion. Two sulfonated phenylacetamides, hydroxy-N-(2-hydroxyphenyl) acetamide and N-(2-hydroxyphenyl) acetamide, potentially derived from the benzoxazinoid metabolites, were among the most discriminant postprandial plasma biomarkers distinguishing intake of breads containing whole-meal rye or rye bran from the control white wheat bread. Furthermore, subsequent metabolite profiling analysis of the consumed breads indicated that different bioprocessing/baking techniques involving exposure to microbial metabolism (e.g., sourdough fermentation) have a central role in modulating the phytochemical content of the whole-grain and bran-rich breads.

  2. ADSORPTION OF TANNIN FROM AQUEOUS SOLUTION ONTO MACROPOROUS CROSSLINKED POLY(N—VINYL—ACETAMIDE)VIA HYDROGEN BONDING

    Institute of Scientific and Technical Information of China (English)

    XUMancai; XUMingcheng; 等

    2000-01-01

    A Strongly hydrophilic hydrogen-bonding adsorbent-macroporous crosslinked Poly(Nvinyl-acetamide),which contain both hydrogen bond acceptor and donator,was synthesized.Adsorption mechanism and dynamic adsorption of tannin from aqueous solution onto the adsorbent were investigated.Most of the differntial adsorption heats for various adsorption capacities calculated from the adsorption isotherms according to Clapeyron-Clausius equation lay in the range of hydrogen bond energy(8-50J/mol).Adsorption properties of the adsorbent were studied in detail.These results revealed a hydrogen bonding mechanism of the adsorption of tannin from aqueous solution onto the adsorbent.The result of the dynamic adsorption of tanning with the initial concentration under 600mg/L showed that the adsorption rate of tannin exceeded 90% when the flow rate was 3BV/h and the effluent volume reached 100BV.Therefore,the developed hydrogen-bonding adsorbent-macroporous crosslinked poly(N-vinyl-acetamide)-is an excellent adsorbent to remove tannin from extract of natural products,and has great value in application.

  3. Oxidation of amino groups by hydroxyl radicals in relation to the oxidation degree of the alpha-carbon.

    Science.gov (United States)

    Leitner, N Karpel Vel; Berger, P; Legube, B

    2002-07-15

    Nitrogen organic compounds constitute a large class of aqueous pollutants. These compounds include not only azoic structures, nitrogen heterocycles, and nitrous groups but also amides and amines. This work consisted in studying the OH* induced oxidation of simple primary amines in dilute aqueous solution with special attention to mineralization of the nitrogen group as a function of the nature of the alpha-carbon. H2O2/UV and gamma-irradiation processes were used for the production of OH* radicals, and the molecules studied were one alpha-amino acid i.e., glycine (HOOCCH2NH2), and two primary amides i.e., acetamide (CH3CONH2) and oxamic acid (HOOCCONH2). It was shown that the oxidation of glycine leads to the formation of ammonia, whereas the acetamide molecule is first oxidized into oxamic acid ending in complete mineralization with production of nitrates. Reaction mechanisms are proposed which account for the observed inorganic nitrogen end product depending on the oxidation degree of the carbon atoms of the molecules. It follows that the present study will allow for prediction of the fate of nitrogen resulting from the oxidation of primary amino groups by OH* radicals. PMID:12141487

  4. Electrochemical stability of organic electrolytes in supercapacitors: Spectroscopy and gas analysis of decomposition products

    Energy Technology Data Exchange (ETDEWEB)

    Kurzweil, P.; Chwistek, M. [University of Applied Sciences, Kaiser-Wilhelm-Ring 23, D-92224 Amberg (Germany)

    2008-02-01

    The fundamental aging mechanisms in double-layer capacitors based on alkylammonium electrolytes in acetonitrile were clarified for the first time. After abusive testing at cell voltages above 4 V, ultracapacitors cast out a crystalline mass of residual electrolyte, organic acids, acetamide, aromatics, and polymer compounds. The mixture could be reproduced by electrolysis. The decomposition products of active carbon electrodes and electrolyte solution after a heat treatment at 70 C were identified by infrared and ultraviolet spectroscopy, liquid and headspace GC-MS, thermogravimetric analysis, and X-ray diffraction. The alkylammonium cation is destroyed by the elimination of ethene. The fluoroborate anion works as source of fluoride and hydrogenfluoride, and boric acid derivates. Acetonitrile forms acetamide, acetic and fluoroacetic acid, and derivates thereof. Due to the catalytic activity of the electrode, heterocyclic compounds are generated in the liquid phase. The etched aluminium support under the active carbon layer is locally destroyed by fluorination. Exploring novel electrolytes, ionic liquids were characterized by impedance spectroscopy. (author)

  5. Electrochemical stability of organic electrolytes in supercapacitors: Spectroscopy and gas analysis of decomposition products

    Science.gov (United States)

    Kurzweil, P.; Chwistek, M.

    The fundamental aging mechanisms in double-layer capacitors based on alkylammonium electrolytes in acetonitrile were clarified for the first time. After abusive testing at cell voltages above 4 V, ultracapacitors cast out a crystalline mass of residual electrolyte, organic acids, acetamide, aromatics, and polymer compounds. The mixture could be reproduced by electrolysis. The decomposition products of active carbon electrodes and electrolyte solution after a heat treatment at 70 °C were identified by infrared and ultraviolet spectroscopy, liquid and headspace GC-MS, thermogravimetric analysis, and X-ray diffraction. The alkylammonium cation is destroyed by the elimination of ethene. The fluoroborate anion works as source of fluoride and hydrogenfluoride, and boric acid derivates. Acetonitrile forms acetamide, acetic and fluoroacetic acid, and derivates thereof. Due to the catalytic activity of the electrode, heterocyclic compounds are generated in the liquid phase. The etched aluminium support under the active carbon layer is locally destroyed by fluorination. Exploring novel electrolytes, ionic liquids were characterized by impedance spectroscopy.

  6. Biodegradation of butachlor by Rhodococcus sp. strain B1 and purification of its hydrolase (ChlH) responsible for N-dealkylation of chloroacetamide herbicides.

    Science.gov (United States)

    Liu, Hong-Ming; Cao, Li; Lu, Peng; Ni, Haiyan; Li, Yun-Xiang; Yan, Xin; Hong, Qing; Li, Shun-Peng

    2012-12-19

    Rhodococcus sp. strain B1 could degrade 100 mg/L butachlor within 5 days. Butachlor was first hydrolyzed by strain B1 through N-dealkylation, which resulted in the production of butoxymethanol and 2-chloro-N-(2,6-dimethylphenyl)acetamide. Butoxymethanol could be further degraded and utilized as the carbon source for the growth of strain B1, whereas 2-chloro-N-(2,6-dimethylphenyl)acetamide could not be degraded further. The hydrolase designated ChlH, responsible for the N-dealkylation of the side chain of butachlor, was purified 185.1-fold to homogeneity with 16.1% recovery. The optimal pH and temperature of ChlH were observed to be 7.0-7.5 and 30 °C, respectively. This enzyme was also able to catalyze the N-dealkylation of other chloroacetamide herbicides; the catalytic efficiency followed the order alachlor > acetochlor >butachlor > pretilachlor, which indicated that the alkyl chain length influenced the N-dealkylation of the chloroacetamide herbicides. This is the first report on the biodegradation of chloroacetamide herbicides at the enzyme level.

  7. Urine metabolomics in rats after administration of ketamine

    Directory of Open Access Journals (Sweden)

    Wen C

    2015-02-01

    Full Text Available Congcong Wen,1 Meiling Zhang,2 Jianshe Ma,2 Lufeng Hu,3 Xianqin Wang,2 Guanyang Lin31Laboratory Animal Centre, 2Analytical and Testing Center, 3First Affiliated Hospital of Wenzhou Medical University, Wenzhou, People’s Republic of ChinaAbstract: In this study, we developed a urine metabonomic method, based on gas chromatography–mass spectrometry (GC-MS, to evaluate the effect of ketamine on rats. Pattern recognition analysis, including both principal component analysis and partial least squares discriminate analysis revealed that ketamine (50 mg/kg induced metabolic perturbations. Compared with the control group, at day 7, the level of alanine, butanoic acid, glutamine, butanedioic, trimethylsiloxy, L-aspartic acid, D-glucose, cholesterol, acetamide, and oleic acid of the ketamine group was increased, while the level of 2,3,4-trihydroxybutyric acid, benzene­acetic acid, threitol, ribitol, xylitol, and glycine decreased. At day 14, the level of alanine, ethanedioic acid, L-proline, glycerol, tetradecanoic acid, l-serine, l-phenylalanine, L-aspartic acid, d-glucose, cholesterol, heptadecanoic acid, and acetamide in rat urine of the ketamine group was increased, while the 2,3,4-trihydroxybutyric acid, benzeneacetic acid, d-ribose, threitol, ribitol, glycine, pyrazine, and oleic acid levels decreased. Our results indicate that metabonomic methods based on GC-MS may be useful to elucidate ketamine abuse, through the exploration of biomarkers.Keywords: GC-MS, abuse, biomarker, metabolite

  8. Synthesis and Characterization of Two Cyanoxime Ligands, Their Precursors, and Light Insensitive Antimicrobial Silver(I) Cyanoximates.

    Science.gov (United States)

    Riddles, Courtney N; Whited, Mark; Lotlikar, Shalaka R; Still, Korey; Patrauchan, Marianna; Silchenko, Svitlana; Gerasimchuk, Nikolay

    2014-03-01

    High-yield syntheses of N-piperidine-cyanacetamide (1), N-morpholyl-cyanacetamide (4) and their oxime derivatives N-piperidine-2-cyano-2-oximino-acetamide (HPiPCO, 2) and N-morpholyc-2-cyano-2-oximino-acetamide (HMCO, 5) were developed using two-step preparations. At first, the reactions of neat cyanoacetic acid esters and the respective cyclic secondary amines such as piperideine and morpholine afforded pure cyanacetamides, which were converted into cyanoximes at room temperature using the nitrosation reaction with gaseous CH3ONO. The synthesized compounds were investigated by means of IR, (1)H, (13)C and UV-visible spectroscopy. Crystal structures of two starting substituted cyan-acetamides and two target cyanoximes were determined. Silver(I) complexes of AgL composition (L = PipCO, 3; MCO, 6) were prepared in high yield. Both metal complexes are thermally stable above 100(o)C, and remarkably stable to high intensity visible light. The stability of dried AgL compounds towards short wavelength UV-radiation (a frequently used germicidal light) was examined using diffusion reflectance spectroscopy. Both complexes demonstrate slow photoreduction within ~3 hrs, observable as a gradual color change and darkening due to the formation of fine (nano-scale) particles of metallic silver. The complex Ag(MCO), 6, is about 2.6 times less stable towards UV-radiation than its more lypophyllic analog Ag(PipCO), 3. Antimicrobial and biofilm growth inhibition properties of the prepared solid acrylate-based polymeric composites containing embedded silver(I) cyanoximates were investigated using three human pathogens: P. aeruginosa PAO1 (wound isolate), S. aureus NRS70 (methicillin resistant respiratory isolate), and S. mutans UA159 (cariogenic dental isolate). Studies showed that both 3 and 6 compounds completely abolished the growth of PAO1 at 0.5 weight % concentration, and the growth of UA159 and NRS70 at 1% concentration. Moreover, data demonstrates that complexes 3 and 6 also

  9. Cytotoxic diterpenoid pseudodimers from the Korean sponge Phorbas gukhulensis.

    Science.gov (United States)

    Jeon, Ju-eun; Liao, Lijuan; Kim, Heegyu; Sim, Chung J; Oh, Dong-Chan; Oh, Ki-Bong; Shin, Jongheon

    2013-09-27

    Four new cytotoxic diterpenoid pseudodimers (2-5), along with a previously reported one, gukulenin A (1), were isolated from the marine sponge Phorbas gukhulensis collected off the coast of Gagu-do, Korea. These novel compounds, designated gukulenins C-F (2-5), were determined by extensive spectroscopic analyses to be pseudodimers of the gagunins, like gukulenin A. The termini of the tropolone-containing side chains in gukulenins C-E (2-4) were found to have diverse modifications involving acetamides or taurine, whereas gukulenin F (5) was formed from 1 by the ring-opening of a cyclic hemiketal. The relative and absolute configurations were assigned by Murata's and modified Snatzke's methods using a HETLOC experiment and a CD measurement of a dimolybdenum complex, respectively. All of these compounds exhibited significant cytotoxicity against the K562 and A549 cell lines.

  10. Cation Tuning toward the Inference of the Gelation Behavior of Supramolecular Gels

    Science.gov (United States)

    Xue, Peng; Wu, Huiqiong; Wang, Xiaojuan; He, Ting; Shen, Rujuan; Yue, Fan; Wang, Jide; Zhang, Yi

    2016-05-01

    We serendipitously discovered that the tripeptide Asp–Phe–Phe trifluoroacetic acid salt (hereafter abbreviated as β-AspFF) formed a reversible thermotropic gel in chloroform solution (at temperatures higher than the boiling point of chloroform), and a stable gel in toluene solution (at equal to or lower than the room temperature). Experimental results indicate that doping metal ions into β-AspFF toluene gels can trigger morphological variations in the gel skeleton, thereby increasing gel volume and inducing the collapse of organogels. Investigation on the cation-tuned gelation behavior of β-AspFF can be used to elucidate heating-induced gel collapse (of normal gel) or reverse thermotropic gelation as well as select carbamide and acetamide as activators of β-AspFF gels in chloroform solution at room temperature.

  11. Analysis of Pyrolysates for Polysulphoneamide Fiber by Py-GC/MS

    Institute of Scientific and Technical Information of China (English)

    QIAN He-sheng; LIN Dan-li

    2006-01-01

    Pyrolysis of polysulphoneamide fiber has been investigated using pyrolysis gas chromatography-mass spectroscopy at the different temperatures from 420℃ to 750℃. Its compositions of pyrolysates have been analyzed. At 420 ℃,pyrolysis of molecular chain could not completely take place, 12 compounds of pyrolysis have only been identified.When the temperature increases, the compositions of pyrolysate increase sharply. Several compounds, especially sulfur dioxide, benzene, aniline, benzoic acid, 1,4-benzene dicaronitrile, N-phenyl-acetamide, diphenylamine, benzo[g]isoquinoline, N-phenyl-benzamide, N-( 4-cyanophenyl )benzamide, could be formed. The degradation mechanisms which are determined by structure and amount of the thermal decomposition products are described. During pyrolysis, for polysulphoneamide, polymeric chain scissions take place as a successive removal of the monomer units from the polymeric chain. The chain scissions are followed by secondary reactions, which lead to a variety of compounds.Additional reactions can also take place during pyrolysis.

  12. Theophylline-7-acetic acid derivatives with amino acids as anti-tuberculosis agents.

    Science.gov (United States)

    Voynikov, Yulian; Valcheva, Violeta; Momekov, Georgi; Peikov, Plamen; Stavrakov, Georgi

    2014-07-15

    A series of amides were synthesized by condensation of theophylline-7-acetic acid and eight commercially available amino acid methyl ester hydrochlorides. Consecutive hydrolysis of six of the amido-esters resulted in the formation of corresponding amido-acids. The newly synthesized compounds were evaluated for their in vitro activity against Mycobacterium tuberculosis H37Rv. The activity varied depending on the amino acid fragments and in seven cases exerted excellent values with MICs 0.46-0.26 μM. Assessment of the cytotoxicity revealed that the compounds were not cytotoxic against the human embryonal kidney cell line HEK-293T. The theophylline-7-acetamides containing amino acid moieties appear to be promising lead compounds for the development of antimycobacterial agents.

  13. Cation Tuning toward the Inference of the Gelation Behavior of Supramolecular Gels.

    Science.gov (United States)

    Xue, Peng; Wu, Huiqiong; Wang, Xiaojuan; He, Ting; Shen, Rujuan; Yue, Fan; Wang, Jide; Zhang, Yi

    2016-01-01

    We serendipitously discovered that the tripeptide Asp-Phe-Phe trifluoroacetic acid salt (hereafter abbreviated as β-AspFF) formed a reversible thermotropic gel in chloroform solution (at temperatures higher than the boiling point of chloroform), and a stable gel in toluene solution (at equal to or lower than the room temperature). Experimental results indicate that doping metal ions into β-AspFF toluene gels can trigger morphological variations in the gel skeleton, thereby increasing gel volume and inducing the collapse of organogels. Investigation on the cation-tuned gelation behavior of β-AspFF can be used to elucidate heating-induced gel collapse (of normal gel) or reverse thermotropic gelation as well as select carbamide and acetamide as activators of β-AspFF gels in chloroform solution at room temperature. PMID:27138527

  14. Radiosynthesis of a chloroacetanilide herbicide ([phenyl-4-3 H] acetochlor) and a dichloroacetamide safener for herbicides [2,2-dimethyl-3 H]R-29148

    International Nuclear Information System (INIS)

    2-Chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl) acetamide (the chloroacetanilide herbicide acetochlor) and 3-(dichloroacetyl)-2,2,5-trimethyl-1, 3-oxazolidine (the dichloroacetamide safener R-29148) are required at high specific activity for studies on their metabolism and mode of action. [phenyl-4-3H]Acetochlor was obtained at 22 Ci/mmol in 71% yield by reductive dehalogenation of iodoacetochlor with tritium gas in ethanol in the presence of palladium on carbon and triethylamine. [2,2-dimethyl-3H]R-29148 was prepared at 15 Ci/mmol by treating acetone and 1-amino-2-propanol in pentane with two equivalents of NaOH in tritiated water (i.e. hydroxide ion-catalyzed enolization of acetone) followed by dichloroacetyl chloride. (Author)

  15. The Antitumor Components from Marine-derived Bacterium Streptoverticillium luteoverticillatum 11014 Ⅱ

    Institute of Scientific and Technical Information of China (English)

    LI Dehai; ZHU Tianjiao; FANG Yuchun; LIU Hongbing; GU Qianqun; ZHU Weiming

    2007-01-01

    Eight known compounds were isolated from a marine-derived bacterium Streptoverticillium luteoverticillatum 11014 using bioassay-guided fractionations. Their structures were identified by spectral analysis as bis (4-hydroxybenzyl) ether (1), p-hydroxyphenylethyl alcohol (2), N-(4-hydroxyphenethyl) acetamide (3), indole-3 carboxylic acid methyl ester (4), dibenzo[b,e] [1,4]dioxine (5), thymine (6), cytosine deoxyribonucleoside (7) and 2, 3-butanediol (8). These compounds were evaluated for their cytotoxic activities against K562 cell line with the SRB method for the first time. Compounds 2 and 4 showed cytotoxcities with IC50 values of 101.1 and 165.3 μmolL-1, respectively. All compounds were isolated from S. luteoverticillatum 11014 for the first time.

  16. Synthesis and in vitro Evaluation of New Benzothiazole Derivatives as Schistosomicidal Agents

    Directory of Open Access Journals (Sweden)

    Mona A Mahran

    2007-03-01

    Full Text Available A series of benzothiazol-2-yl-dithiocarbamates 3a-d along with their copper complexes 4a-c were synthesized via the reaction of suitable alkyl, aralkyl or heteroaryl halides with the sodium salt of benzothiazol-2-yl-dithiocarbamic acid, followed by complexation with copper sulphate. N-(4-Acetyl-5-aryl-4,5-dihydro-1,3,4-thiadiazol-2-yl-N-benzothiazol-2-yl-acetamides 7a-c were synthesized by cyclization of the appropriate thiosemicarbazones 6a-c in acetic anhydride. Selected compounds were screened for in vitro schistosomicidal activity against Schistosoma mansoni at three different dosage levels (10, 50 and 100 μg/ mL. Three of these products, 4a-c, showed schistosomicidal activity similar to praziquantel, with 100% worm mortality at 10 μg/mL. These compounds would constitute a new class of potent schistosomicidal agents.

  17. Urinary Metabolomic Approach Provides New Insights into Distinct Metabolic Profiles of Glutamine and N-Carbamylglutamate Supplementation in Rats.

    Science.gov (United States)

    Liu, Guangmang; Cao, Wei; Fang, Tingting; Jia, Gang; Zhao, Hua; Chen, Xiaoling; Wu, Caimei; Wang, Jing

    2016-01-01

    Glutamine and N-carbamylglutamate can enhance growth performance and health in animals, but the underlying mechanisms are not yet elucidated. This study aimed to investigate the effect of glutamine and N-carbamylglutamate supplementation in rat metabolism. Thirty rats were fed a control, glutamine, or N-carbamylglutamate diet for four weeks. Urine samples were analyzed by nuclear magnetic resonance (NMR)-based metabolomics, specifically high-resolution ¹H NMR metabolic profiling combined with multivariate data analysis. Glutamine significantly increased the urine levels of acetamide, acetate, citrulline, creatinine, and methymalonate, and decreased the urine levels of ethanol and formate (p glutamine and N-carbamylglutamate could modify urinary metabolome related to nitrogen metabolism and gut microbiota metabolism. Moreover, N-carbamylglutamate could alter energy and lipid metabolism. These findings indicate that different arginine precursors may lead to differences in the biofluid profile in rats. PMID:27527211

  18. SYNTHESIS, COMPUTATIONAL STUDY AND PRELIMINARY PHARMACOLOGICAL EVALUATION OF 2-[4-(2-CHLOROBENZYL/BENZOYL SUBSTITUTED PIPERAZIN-1-YL]-N-PHENYLACETAMIDE: POTENTIAL ANTIPSYCHOTICS

    Directory of Open Access Journals (Sweden)

    Tomar Amita

    2011-06-01

    Full Text Available Benzyl and benzoyl substituted acetamides have been synthesized and evaluated as potential antipsychotic agents. The target compounds (4a-b were prepared by reaction of substituted anilines with chloroacetylchloride which further treated with 2-chlorobenzyl or 2-chlorobenzoyl piperazine in presence of potassium carbonate and potassium iodide as catalyst in acetonitrile. The structures of the target compounds (4a-b were characterized on the basis of their M.P., TLC, IR and 1H-NMR data. Computational studies of target compounds (4a-b were carried out by using software programs. The target compounds showed good similarity with respect to standard drugs. The target compounds (4a-b showed inhibition of 5-HTP induced head twitches behavior and low induction of catalepsy in mice.

  19. Synthesis, characterization, and differentiation of high energy amine peroxides by MS and vibrational microscopy

    Science.gov (United States)

    Peña-Quevedo, Alvaro J.; Mina-Calmide, Nairmen; Rodríguez, Nelmary; Nieves, Deborah; Cody, Robert B.; Hernández-Rivera, Samuel P.

    2006-05-01

    Synthesis and characterization of hexamethelene triperoxide diamine (HMTD), tetramethylene diperoxide dicarbamide (TMDD) and tetramethylene diperoxide acetamide (TMDA) using GC-MS, HPLC-MS, FT-IR and Raman Microscopy has been carried out. The study also centered in the synthesis and characterization of other cyclic amine peroxides, including and different forms of caged peroxides from other diaminoalkanes. Interest also was given to the secondary products of all syntheses and the effect of temperature in the composition mixtures of the preparations. Differentiation spectroscopy and spectrometry studies were also conducted. In these studies the differences in the ν(O-O), ν(N-C), ν(N-H), ν(C-O), δ(CH 3-C) and δ(C-O) bands for Raman and IR were established. For the GC/MS spectrometric studies retention times and fragmentation patterns for GC-MS and GC-FT-IR useful in amine peroxide differentiation were also established.

  20. Volatiles, a glutarimide alkaloid and antimicrobial effects of Croton pullei (Euphorbiaceae).

    Science.gov (United States)

    Peixoto, Rosana N S; Guilhon, Giselle M S P; das Graças B Zoghbi, Maria; Araújo, Isabella S; Uetanabaro, Ana Paula T; Santos, Lourivaldo S; do S B Brasil, Davi

    2013-01-01

    Chemical investigation of Croton pullei (Euphorbiaceae) collected in the Brazilian Amazon region was revisited. The chemical composition of the essential oils of leaves and stems was analyzed by GC/MS. It was found that both the oils comprise mainly terpenes, among which linalool was the major one (24.90 and 39.72%, respectively). Phytochemical investigation of the stem methanol extract led to the isolation of a new natural product from the glutarimide alkaloid group named N-[2,6-dioxo-1-(2-phenylethyl)-3-piperidinyl]-acetamide, confirming that C. pullei is a rich source of this class of alkaloids. The hexane and methanol extracts of the stems of C. pullei showed moderate antibacterial and antifungal activity and the highest inhibition was observed when the methanol extract was tested against Staphylococcus aureus CCMB 262 and CCMB 263.

  1. Volatiles, A Glutarimide Alkaloid and Antimicrobial Effects of Croton pullei (Euphorbiaceae

    Directory of Open Access Journals (Sweden)

    Lourivaldo S. Santos

    2013-03-01

    Full Text Available Chemical investigation of Croton pullei (Euphorbiaceae collected in the Brazilian Amazon region was revisited. The chemical composition of the essential oils of leaves and stems was analyzed by GC/MS. It was found that both the oils comprise mainly terpenes, among which linalool was the major one (24.90 and 39.72%, respectively. Phytochemical investigation of the stem methanol extract led to the isolation of a new natural product from the glutarimide alkaloid group named N-[2,6-dioxo-1-(2-phenylethyl-3-piperidinyl]-acetamide, confirming that C. pullei is a rich source of this class of alkaloids. The hexane and methanol extracts of the stems of C. pullei showed moderate antibacterial and antifungal activity and the highest inhibition was observed when the methanol extract was tested against Staphylococcus aureus CCMB 262 and CCMB 263.

  2. FTIR Study of Enhanced Polymeric Blend Membrane with Amines

    Directory of Open Access Journals (Sweden)

    Asim Mushtaq

    2014-03-01

    Full Text Available In this study, research will be carried out to identify the functional group behavior of glassy and rubbery polymeric blend membrane with amines. Polymeric blend membranes with different blending ratios were prepared and the developed membranes were characterized by FTIR to see the effect of blend ratio on different functional groups. The developed membranes are flat dense sheet membrane of 20% wt/wt. The pure and blend membrane polysulfone, polyethersulfone, polyvinyl acetate with different composition, with 10% methyl diethanol amine, mono ethanol amine, diethanol amine are developed with dimethyl acetamide solvent. Fourier Transform Infrared (FTIR spectroscopy was utilized to study the interaction between two polymers and to analyze the type of bonding present. To observed frequencies were assigned to various mode of vibration in terms of fundamentals and combination. These spectral changes indicated the existence of molecular interaction among the enhanced polymeric blends; highlight the compatible nature among each other.

  3. Spectroscopic investigations of the chiral interactions of metolachlor and its (S)-isomer with lipase and phosphatase.

    Science.gov (United States)

    Wen, Yue Z; Yuan, Yu L; Chen, Hui; Wang, He L; Liu, Hui J; Kang, Xiao D; Fu, Liu S

    2010-04-01

    Metolachlor [2-chloro-N-(2-ethyl-6-methylphenyl)-N-(2-methoxy-1-methylethyl) acetamide] is a chiral acetanilide herbicide. We investigated its enantioselective interactions, and that of its (S)-isomer, with Penicillium expansum alkaline lipase and phosphatase. UV differential spectroscopy and fluorescence spectrophotometry studies were conducted in phosphate buffered solution at pH 7. Chiral differences in the UV absorption and fluorescence spectra of lipase and phosphatase with metolachlor and its (S)-isomer were detected. The results showed that the interactions of metolachlor and its (S)-isomer with lipase and phosphatase occur statically through complex formation, and enantioselectivity was clearly observed. In addition, both UV absorption and fluorescence spectrophotometry showed that the (S)-isomer interacted more strongly with lipase and phosphatase than metolachlor. PMID:20390958

  4. A fluorescent probe for zinc detection based on organically functionalized SBA-15

    Science.gov (United States)

    Dong, Zhengping; Dong, Zihao; Wang, Pan; Tian, Xin; Geng, Huamei; Li, Rong; Ma, Jiantai

    2010-11-01

    In this study, highly ordered mesoporous silica material (SBA-15) functionalized with N-(quinoline-8-yl)-2-(3-triethoxysilyl-propylamino)-acetamide (QTPA) as zinc probe has been reported. The anchoring to the surface of the SBA-15 was carried out by the reaction between the precursor and the hydroxyl groups available on the inner surface of the support. The primary ordered mesoporous structure of SBA-15 was well preserved after the grafting procedure. Fluorescence characterization showed that the obtained organic-inorganic hybrid composite displayed highly selective and sensitive to Zn 2+ ion over other cations such as Cd 2+, Pb 2+, Ni 2+ and Co 2+. And the hybrid material has ideal chemical and spectroscopic properties for further biological and environmental applications.

  5. Low-generation dendrimers with a calixarene core and based on a chiral C2-symmetric pyrrolidine as iminosugar mimics

    Directory of Open Access Journals (Sweden)

    Marco Marradi

    2012-06-01

    Full Text Available The preparation of low-generation dendrimers based on a simple calix[4]arene scaffold by insertion of the iminosugar-analogue C2-symmetric 3,4-dihydroxypyrrolidine is described. This methodology allows a rapid incorporation of a considerable number of iminosugar-like moieties in a reduced volume and in a well-defined geometry. The inclusion of alkali-metal ions (sodium and potassium in the polar cavity defined by the acetamide moieties at the lower rim of the calixarene was demonstrated, which allows also the rigidification of the dendrimer structure and the iminosugar presentation in the clusters. The combination of the supramolecular properties of calixarenes with the advantage of a dendrimeric presentation of repetitive units opens up the possibility of generating well-defined multivalent and multifaceted systems with more complex and/or biologically relevant iminosugars.

  6. Electrodeposition Behavior of Nickel from a Low Temperature Urea-molten Salt

    Institute of Scientific and Technical Information of China (English)

    张启波; 华一新

    2013-01-01

    The electrodeposition behavior of nickel at glassy carbon (GC) and stainless steel (SS) electrodes in low temperature urea-acetamide-NaBr-KBr melt was investigated using cyclic voltammetry, chrono-amperometric current-time transients and scanning electron microscopy. Cyclic voltammograms and dimensionless chronoamperometric current-time transients analysis show that the elec-trodeposition of nickel is an irreversible process and proceeds via three-dimensional progressive nucleation with diffusion-controlled growth on both GC and SS substrates. Scanning electron microscopic analysis indicates the nickel deposits obtained on SS electrode are generally uniform, dense, and adherent to the substrate with rounded crystallites in the nanometer size regime. It is also found that the crystal structure of the electrodeposited nickel is independent on the deposition potential. The nickel deposits produced from the melt at higher cathodic potential exhibit larger grain size.

  7. Measurement and Correlation for Solubility of Dimethyl-2,6-naphthalene Dicarboxylate in Organic Solvents%2,6-萘二甲酸二甲酯在有机溶剂中溶解度的测定与关联

    Institute of Scientific and Technical Information of China (English)

    夏清; 马沛生

    2007-01-01

    Solubility of dimethyl-2,6-naphthalene dicarboxylate in acetic acid,N,N-dimethyl acetamide,dimethyl sulphoxide,and N-methyl-2-ketopyrrolidine were determined using a dynamic method.The measured systems were correlated by UNIFAC group contribution method.A new main group (atomatic ester, ACCOO) was defined to express the activity coefficients of the aromatic ester.New interaction parameters of the ACCOO group were expressed as the first-order function of temperature and were determined from the experimental data.The calculated results for the new interaction parameters were satisfactory.The measured systems were also correlated with the Wilson and λ-h models,and the results were compared with those of the UNIFAC model.

  8. A highly sensitive method for quantification of iohexol

    DEFF Research Database (Denmark)

    Schulz, A.; Boeringer, F.; Swifka, J.;

    2014-01-01

    lohexol (1-N,3-N-bis(2,3-dihydroxypropyl)-5-IN-(2,3-dihydroxypropyl) acetamide-2,4,6-triiodobenzene1,3-dicarboxamide) is used for accurate determination of the glomerular filtration rate (GFR) in chronic kidney disease (CKD) patients. However, high iohexol amounts might lead to adverse effects in...... in organisms. In order to minimize the iohexol dosage required for the GFR determination in humans, the development of a sensitive quantification method is essential. Therefore, the objective of our preclinical study was to establish and validate a simple and robust liquid...... ng (r2 = 0.998). The lowest limit of quantification (LLOQ) was 50 pg. The intraand inter-day accuracies were between 91.2% and 98.7%. The intra- and inter-day precisions were between 2.7% and 9.2%. The recovery rate of iohexol was determined in the range of 100.8 10.9%. The gene expression test...

  9. Synthetic approaches to multifunctional indenes

    Directory of Open Access Journals (Sweden)

    Neus Mesquida

    2011-12-01

    Full Text Available The synthesis of multifunctional indenes with at least two different functional groups has not yet been extensively explored. Among the plausible synthetic routes to 3,5-disubstituted indenes bearing two different functional groups, such as the [3-(aminoethylinden-5-yl]amines, a reasonable pathway involves the (5-nitro-3-indenylacetamides as key intermediates. Although several multistep synthetic approaches can be applied to obtain these advanced intermediates, we describe herein their preparation by an aldol-type reaction between 5-nitroindan-1-ones and the lithium salt of N,N-disubstituted acetamides, followed immediately by dehydration with acid. This classical condensation process, which is neither simple nor trivial despite its apparent directness, permits an efficient entry to a variety of indene-based molecular modules, which could be adapted to a range of functionalized indanones.

  10. Thermal reactions of mesocarbon microbead (MCMB) particles in LiPF 6-based electrolyte

    Science.gov (United States)

    Xiao, Ang; Li, Wentao; Lucht, Brett L.

    The thermal reaction of ternary electrolyte (1.0 M LiPF 6 in 1:1:1 ethylene carbonate/dimethyl carbonate/diethyl carbonate) with mesocarbon microbeads (MCMB) particles was investigated by the combined use of NMR, GC-MS, FTIR-ATR, TGA, XPS and SEM/EDS-element map. The thermal decomposition of ternary electrolyte is not inhibited by the presence of MCMB particles. The chemical composition and morphology of the surface of MCMB particles changes significantly upon storage in the presence of ternary electrolyte. Electrolyte decomposition products including oligocarbonates, oligoethylene oxides, polyethylene oxide (PEO), lithium fluorophosphates (Li xPO yF z), and lithium fluoride are deposited on the surface of MCMB particles. The concentration of decomposition products on the surface of MCMB increases with increased storage time and temperature. The addition of dimethyl acetamide (DMAc) impedes the thermal decomposition of the electrolyte and deposition of electrolyte decomposition products on the surface of MCMB.

  11. Discovery of AZD8931, an Equipotent, Reversible Inhibitor of Signaling by EGFR, HER2, and HER3 Receptors.

    Science.gov (United States)

    Barlaam, Bernard; Anderton, Judith; Ballard, Peter; Bradbury, Robert H; Hennequin, Laurent F A; Hickinson, D Mark; Kettle, Jason G; Kirk, George; Klinowska, Teresa; Lambert-van der Brempt, Christine; Trigwell, Cath; Vincent, John; Ogilvie, Donald

    2013-08-01

    Deregulation of HER family signaling promotes proliferation and tumor cell survival and has been described in many human cancers. Simultaneous, equipotent inhibition of EGFR-, HER2-, and HER3-mediated signaling may be of clinical utility in cancer settings where the selective EGFR or HER2 therapeutic agents are ineffective or only modestly active. We describe the discovery of AZD8931 (2), an equipotent, reversible inhibitor of EGFR-, HER2-, and HER3-mediated signaling and the structure-activity relationships within this series. Docking studies based on a model of the HER2 kinase domain helped rationalize the increased HER2 activity seen with the methyl acetamide side chain present in AZD8931. AZD8931 exhibited good pharmacokinetics in preclinical species and showed superior activity in the LoVo tumor growth efficacy model compared to close analogues. AZD8931 is currently being evaluated in human clinical trials for the treatment of cancer. PMID:24900741

  12. Synthesis and electrochemical performances of LiCoO2 recycled from the incisors bound of Li-ion batteries

    Institute of Scientific and Technical Information of China (English)

    LI Jinhui; ZHONG Shengwen; XIONG Daoling; CHEN Hao

    2009-01-01

    A new LiCoO2 recovery technology for Li-ion batteries was studied in this paper. LiCoO2 was peeled from the Al foil with dimethyl acetamide (DMAC), and then polyvinylidene fluoride (PVDF) and carbon powders in the active material were eliminated by high tempera-1.00. The new LiCoO2 was obtained by calcining the mixture at 850℃ for 12 h in air. The structure and morphology of the recycled powders and resulting samples were studied by XRD and SEM techniques, respectively. The layered structure of LiCoO2 synthesized by adding Li2CO3 is the best, and it is found to have the best characteristics as a cathode material in terms of charge-discharge capacity and cycling mAh.g-1.

  13. Design and synthesis of diamide-coupled benzophenones as potential anticancer agents.

    Science.gov (United States)

    Zabiulla; Shamanth Neralagundi, H G; Bushra Begum, A; Prabhakar, B T; Khanum, Shaukath Ara

    2016-06-10

    A series of diamide-coupled benzophenone, 2-(4-benzoyl-phenoxy)-N-{2-[2-(4-benzoyl-phenoxy)-acetylamino]-phenyl}-acetamide analogues (9a-l) were synthesized by multistep reactions and all compounds were well characterized. Among the series (9a-l), compound 9k with three methyl groups at ortho position in rings A, B, and D and bromo group at the para position in ring E was selected as a lead compound by screening through multiple cancer cell types by in-vitro cytotoxic and antiproliferative assay systems. Also, the cytotoxic nature of the compound 9k resulted the regression of the tumor growth in-vivo, which could be due to decreased vascularisation in the peritoneum lining of the mice which regress the tumor growth. The results were reconfirmed in-vivo chorioallantoic membrane model which indicates a scope of developing 9k into potent anticancer drug in near future. PMID:27027818

  14. PREPARATION OF POLYSULFONAMIDE/TiO2 NANOCOMPOSITES BY SOL-GEL

    Institute of Scientific and Technical Information of China (English)

    WANG Xiaopeng; WANG Weitao; MA Ji; DENG Jie; LIU Li

    2006-01-01

    Polysulfonamide (PSA) was synthesized at room temperature, the polymerization based on terephthaloyl chloride and 3,3 '-diaminodiphenylsulfone in the common solvent N,N -Dimethyl-acetamide (DMAc). Polysulfonamide/titanium oxide nanocomposites were prepared by sol-gel method. Tetrabutyl titanate(TBT) was added into the polysulfonamide solution, at the same time ,some water was mixed to make the TBT hydrolyze. In the process, hydrochloric acid was used to catalyze the reaction. The polysulfonamide chemistry structure was characterized by FT-IR spectrum. Atomic force microscopy (AFM) was employed to observe the microstructure of the composite film. The thermal property was investigated by TGA.The results show that we have succeeded to synthesize the polysulfonamide, TiO2particles were well distributed in the composite film and average size was about 20 nm on average, the heat-resistance of nanocomposite was batter than the pure polysulfonamide.

  15. Enantioselective Degradation of Rac-Metolachlor and S-Metolachlor in Soil

    Institute of Scientific and Technical Information of China (English)

    MA Yun; LIU Wei-Ping; WEN Yue-Zhong

    2006-01-01

    Separation of chiral enantiomers and the dissipation of rac-metolachlor and S-metolachlor in soil were evaluated using achiral high-performance liquid chromatography (HPLC) and chiral gas chromatography (GC) methods. Under the experimental conditions the possible metabolite was considered to be N-(2-ethyl-6-methyl-phenyl)-2-hydroxy-acetamide.Because of the presence of two chiral elements (asymmetrically substituted carbon and chiral axis), the baseline separation of metolachlor enantiomers was not achieved. S-metolachlor degraded faster in soil than rac-metolachlor. After a 42-day incubation, 73.4% of rac-metolachlor and 90.0% of S-metolachlor were degraded. However, due to the absence of biological processes the degradation process in sterilized soil showed no enantioselectivity. The results indicated that enantioselective degradations could greatly affect the environmental fate of metolachlor and should be considered when the environmental behavior of these compounds was assessed.

  16. A carbon-13 NMR spin-lattice relaxation study of the molecular conformation of the nootropic drug 2-oxopyrrolidin-1-ylacetamide

    Science.gov (United States)

    Baldo, M.; Grassi, A.; Guidoni, L.; Nicolini, M.; Pappalardo, G. C.; Viti, V.

    The spin-lattice relaxation times ( T1) of carbon-13 resonances of the drug 2-oxopyrrolidin- 1-ylacetamide ( 2OPYAC) were determined in CDCl 3 + DMSO and H 2O solutions to investigate the internal conformational flexibility. The measured T1s for the hydrogen-bearing carbon atoms of the 2-pyrrolidone ring fragment were diagnostic of a rigid conformation with respect to the acetamide linked moiety. The model of anisotropic reorientation of a rigid body was used to analyse the measured relaxation data in terms of a single conformation. Owing to the small number of T1 data available the fitting procedure for each of the possible conformations failed. The structure corresponding to the rigid conformation was therefore considered to be the one that is strongly stabilized by internal hydrogen bonding as predicted on the basis of theoretical MO ab initio quantum chemical calculations.

  17. amiA is a negative regulator of acetamidase expression in Mycobacterium smegmatis

    Directory of Open Access Journals (Sweden)

    Turner Jane

    2001-08-01

    Full Text Available Abstract Background The acetamidase of Mycobacterium smegmatis is a highly inducible enzyme. Expression of this enzyme is increased 100-fold when the substrate acetamide is present. The acetamidase gene is found immediately downstream of three open reading frames. Two of these are proposed to be involved in regulation. Results We constructed a deletion mutant in one of the upstream ORFs (amiA. This mutant (Mad1 showed a constitutively high level of acetamidase expression. We identified four promoters in the upstream region using a β-galactosidase reporter gene. One of these (P2 was inducible in the wild-type, but was constitutively active in Mad1. Conclusions These results demonstrate that amiA encodes a negative regulatory protein which interacts with P2. Since amiA has homology to DNA-binding proteins, it is likely that it exerts the regulatory effect by binding to the promoter to prevent transcription.

  18. Cytotoxic diterpenoid pseudodimers from the Korean sponge Phorbas gukhulensis.

    Science.gov (United States)

    Jeon, Ju-eun; Liao, Lijuan; Kim, Heegyu; Sim, Chung J; Oh, Dong-Chan; Oh, Ki-Bong; Shin, Jongheon

    2013-09-27

    Four new cytotoxic diterpenoid pseudodimers (2-5), along with a previously reported one, gukulenin A (1), were isolated from the marine sponge Phorbas gukhulensis collected off the coast of Gagu-do, Korea. These novel compounds, designated gukulenins C-F (2-5), were determined by extensive spectroscopic analyses to be pseudodimers of the gagunins, like gukulenin A. The termini of the tropolone-containing side chains in gukulenins C-E (2-4) were found to have diverse modifications involving acetamides or taurine, whereas gukulenin F (5) was formed from 1 by the ring-opening of a cyclic hemiketal. The relative and absolute configurations were assigned by Murata's and modified Snatzke's methods using a HETLOC experiment and a CD measurement of a dimolybdenum complex, respectively. All of these compounds exhibited significant cytotoxicity against the K562 and A549 cell lines. PMID:24025124

  19. MODIFICATION OF X-5 RESIN AND ADSORPTION PROPERTY OF THE MODIFIED RESINS

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    Three polymeric adsorbents with hydrogen bonding acceptors, methylamine,N-methyl-acetamide and aminotri(hydroxymethyl)methane modified resins are synthesized fromchloromethylated X-5 resin. Adsorption isotherms of phenol and theophylline onto the three modifiedresins and the original X-5 resin from aqueous solution are measured. The results show thatadsorption of compounds with hydrogen bonding donor onto methylamine and N-methylacetamidemodified resins is enhanced as compared with that onto X-5 resin, and adsorption mechanismbetween the adsorbents and the adsorbates is mainly based on hydrogen bonding and hydrophobicinteraction. While adsorption of compounds with hydrogen bonding donor ontoaminotri(hydroxymethyl)methane modified resin is lowered as compared with that onto X-5 resin, andadsorption mechanism between the adsorbent and the adsorbates is mainly based on hydrophobicinteraction.

  20. Design and synthesis of four steroid-oxirane derivatives using some chemical tools.

    Science.gov (United States)

    Lauro, Figueroa-Valverde; Francisco, Díaz-Cedillo; Otto, Ortega-Morales; Elodia, García-Cervera; Marcela, Rosas-Nexticapa; Eduardo, Pool-Gómez; Maria, Lopéz-Ramos; Fernanda, Rodriguez-Hurtado; Marissa, Chan-Salvador

    2016-08-01

    This study involved the synthesis of several new derivatives of progesterone, 11a-hydroxyprogesterone, 11a-t-butyldimethylsilanyloxyprogesterone, and andrenosterone. The new derivatives were prepared by condensation of the 4-en-3-one moiety of the four steroids with 2-hydroxy-1-naphthaldehyde to afford a series of 4-(R)-hydroxy-(2-hydroxynaphtalen-1-yl) adducts. These adducts were further modified by cyclization reactions of the dihydroxynaphthalenyl moieties with succinic acid, and the resulting cyclic succinates were then condensed with ethylenediamine to form imine derivatives at all available carbonyl groups. These compounds were then derivatized by N-acylation of the 11- and 17-imine nitrogens with chloroacetyl chloride and the resulting chloroacetamides were then condensed with 2-hydroxy-1-napthaldehyde in Darzens-type reactions forming the corresponding epoxy acetamides in the side chains. In addition, the chemical structure of steroid derivatives was confirmed by NMR spectroscopic data. PMID:27154751

  1. Lethal or protective effects of prolonged treatment with hypoxic cell sensitizers

    International Nuclear Information System (INIS)

    AK-2123 [N-(2-methoxyethyl)-2-(3-nitro-1-triazolyl)acetamide] is a hypoxic cell radiosensitizer which is currently being tested in several oncology clinics and which has a lower toxicity than misonidazole (MISO) in vivo. The positive experiences reported recently certainly warrant further clinical evaluations. The experimental observations reported so far need further experimental studies to clarify the sensitization mechanism, especially as recent intratumoral strategies used in the clinical administration of the sensitizers can result in a large local concentration of the drug that may persist for a prolonged period of time between and after radiation exposures. Model experiments in vitro using V79 cells were performed with AK-2123 under these conditions. Misonidazole (MISO) and metronidazole (METRO), well known hypoxic cell radiosensitizers, were used for comparison of the effects. Clonogenic survival and induction and repair of DNA damage were used as end-points

  2. Molar extinction coefficients of solutions of some organic compounds

    Science.gov (United States)

    Singh, Kulwant; Sandhu, G. K.; Lark, B. S.

    2004-05-01

    Molar extinction coefficients of aqueous solutions of some organic compounds, viz. formamide (CH_{3}NO), N-methylformamide (C_{2}H_{5}NO), NN-dimethylformamide (C_{3}H_{7}NO), NN-dimethylacetamide (C_{4}H_{9}NO), 1,4-dioxane (C_{4}H_{8}O_{2}), succinimide (C_{4}H_{5}NO_{2}) and solutions of acetamide (C_{2}H_{5}NO) and benzoic acid (C_{7}H_{6}O_{2}) in 1,4-dioxane (C_{4}H_{8}O_{2}) have been determined by narrow beam gamma-ray transmission method at 81, 356, 511, 662, 1173 and 1332 keV. The experimental values of mass attenuation coefficients of these compounds have been used to calculate effective atomic numbers and electron densities. The additivity rule earlier used for aqueous solution has been extended to non-aqueous (1,4-dioxane) solutions.

  3. Characterization of a tryptophan 2-monooxygenase gene from Puccinia graminis f. sp. tritici involved in auxin biosynthesis and rust pathogenicity.

    Science.gov (United States)

    Yin, Chuntao; Park, Jeong-Jin; Gang, David R; Hulbert, Scot H

    2014-03-01

    The plant hormone indole-3-acetic acid (IAA) is best known as a regulator of plant growth and development but its production can also affect plant-microbe interactions. Microorganisms, including numerous plant-associated bacteria and several fungi, are also capable of producing IAA. The stem rust fungus Puccinia graminis f. sp. tritici induced wheat plants to accumulate auxin in infected leaf tissue. A gene (Pgt-IaaM) encoding a putative tryptophan 2-monooxygenase, which makes the auxin precursor indole-3-acetamide (IAM), was identified in the P. graminis f. sp. tritici genome and found to be expressed in haustoria cells in infected plant tissue. Transient silencing of the gene in infected wheat plants indicated that it was required for full pathogenicity. Expression of Pgt-IaaM in Arabidopsis caused a typical auxin expression phenotype and promoted susceptibility to the bacterial pathogen Pseudomonas syringae pv. tomato DC3000.

  4. Analysis of the Electronic Structure of Aqueous Urea and Its Derivatives: A Systematic Soft X-Ray-TD-DFT Approach.

    Science.gov (United States)

    Tesch, Marc F; Golnak, Ronny; Ehrhard, Felix; Schön, Daniela; Xiao, Jie; Atak, Kaan; Bande, Annika; Aziz, Emad F

    2016-08-16

    Soft X-ray emission (XE), absorption (XA), and resonant inelastic scattering (RIXS) experiments have been conducted at the nitrogen K-edge of urea and its derivatives in aqueous solution and were compared with density functional theory and time-dependent density functional theory calculations. This comprehensive study provides detailed information on the occupied and unoccupied molecular orbitals of urea, thiourea, acetamide, dimethylurea, and biuret at valence levels. By identifying the electronic transitions that contribute to the experimental spectral features, the energy gap between the highest occupied and the lowest unoccupied molecular orbital of each molecule is determined. Moreover, a theoretical approach is introduced to simulate resonant inelastic X-ray scattering spectra by adding an extra electron to the lowest unoccupied molecular orbital, thereby mimicking the real initial state of the core-electron absorption before the subsequent relaxation process. PMID:27416871

  5. Synthesis and antitubercular activity of new N,N-diaryl-4-(4,5-dichloroimidazole-2-yl-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxamides

    Directory of Open Access Journals (Sweden)

    Amini M.

    2008-03-01

    Full Text Available Background and the purpose of the study: Dihydropyridines having carboxamides in 3 and 5 positions show anti-tuberculosis activity. The purpose of the present study was to synthesize new DHPs having possible anti-tuberculosis activity. Methods: 4,5-Dichloroimidazole-2-carboxaldehyde was condensed with N-arylaceto-acetamides and ammonium acetate in methanol to give N,N-diaryl-4-(4,5-dichloroimid-azole-2-yl-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxamides. All compounds were screened for their antitubercular activity against Mycobacterium tuberculosis (H37Rv. Results and major conclusion: Some of the new synthesized compounds exhibited a moderate activity in comparison to rifampicin.

  6. Detection and Quantification of Nitrogen Compounds in the First Drilled Martian Solid Samples by the Sample Analysis at Mars (SAM) Instrument Suite on the Mars Science Laboratory (MSL)

    Science.gov (United States)

    Stern, Jennifer C.; Navarro-Gonzalez, Rafael; Freissinet, Caroline; McKay, Christopher P.; Archer, P. Douglas, Jr.; Buch, Arnaud; Coll, Patrice; Eigenbrode, Jennifer L.; Franz, Heather B.; Glavin, Daniel P.; Ming, Douglas W.; Steele, Andrew; Szopa, Cyril; Wray, James J.; Conrad, Pamela G.; Mahaffy, Paul R.

    2014-01-01

    The Sampl;e Analysis at Mars (sam) instrument suite on the Mars Science Laboratory (MSL) Curiosity Rover detected both reduced and oxidized nitrogen bearing compounds during the pyrolysis of surface materials from the three sites at Gale Crater. Preliminary detections of nitrogen species include No, HCN, ClCN, and TFMA ((trifluoro-N-methyl-acetamide), Confirmation of indigenous Martian nitrogen-bearing compounds requires quantifying N contribution from the terrestrial derivatization reagents carried for SAM's wet chemistry experiment that contribute to the SAM background. Nitrogen species detected in the SAM solid sample analyses can also be produced during laboratory pyrolysis experiments where these reagents are heated in the presence of perchlorate a compound that has also been identified by SAM in Mars solid samples.

  7. PREPARATION OF POLYSULFONAMIDE AND MODIFIED TITANIUM OXIDE NANOCOMPOSITES BY IN-SITU POLYMERIZATION

    Institute of Scientific and Technical Information of China (English)

    WANG Weitao; LIU Li; DENG Jie; WANG Xiaopeng; TANG Zhiyong

    2006-01-01

    A kind of new nano composite with ultraviolet (UV) ray resistance and high temperature stability was prepared by in-situ polymerization in low temperature. Polysulfonamide (PSA) was synthesized with 4, 4'-diaminodiphenyl sulfone (DDS) and terephthaloyl chloride (TPC) in the common solvent N, N-Dimethyl- -acetamide (DMAc). Nano filler is a certain nano titanium oxide modified by silicon oxide (TMS), which plays the role of UV resistance additives. Properties of the novel composite materials were characterized by Atomic Force microscopy (AFM), thermal gravimetric Analysis (TGA) and Ultraviolet Spectroscopy. AFM had showed the sizes and distributions of TMS particles in the nanocomposite. Ultraviolet Spectroscopy for the nanocomposites showed a large absorption in UV band. TGA showed the decomposition temperature was increased over ten degrees with 0.5% wt TMS for this nanocomposite compared with pure PSA.

  8. Synthesis and characterization of novel polyester containing Schiff-base unit

    Directory of Open Access Journals (Sweden)

    Hossein Mighani

    2015-10-01

    Full Text Available Abstract A new Schiff base type of polyester containing 2,2-dimethyl-1,3-diaminopropane was prepared by solution polycondensation of 1,4-benzenedicarbonyl dichloride with Bis(4-hydroxybenzilaldehid-2,2-dimethyl-1,3-propildiimine (H2HB2P which is derived from a 2,2-dimethyl-1,3-diaminopropane Schiff base reacted with a 4-hydroxybenzaldehyde monomer. The monomer and the polyester were characterized by FTIR,1HNMR, and elemental analysis. The prepared polyester showed inherent viscosity of 0.29 dl/g in NMP at 25 °C, indicating their moderate molecular weight. The Polyester was completely soluble in aprotic polar solvents such asN -methylpyrolidone (NMP, dimethylformamide (DMF, Dimethyl Acetamid (DMAC, dimthylsulfoxide (DMSO. TGA determined the 10% weight loss temperature (T10 at 280 °C and residual weight at 600 °C ca. 41% under nitrogen atmosphere.

  9. New optically active poly(amide-imide)s based on N,N '-(pyromellitoyl)-bis-L-amino acid and methylene diphenyl-4,4 '-diisocyanate

    DEFF Research Database (Denmark)

    Tian, Xiaoyu; Yao, Jinshui; Zhang, Xian;

    2014-01-01

    characterized by means of Fourier transform infrared spectroscopy, elemental analyses, and solubility tests. Thermal properties of these polymers were investigated by using thermal gravimetric analysis/SDTA. All of the polymers were soluble at room temperature in polar solvents such as N,N-dimethyl acetamide, N......Five new optically active poly(amide-imide)s were synthesized through the direct polycondensation reaction between chiral N,N-(pyromellitoyl)-bis-L-amino acids and methylene diphenyl-4,4-diisocyanate in a medium consisting of N-methyl-2-pyrrolidone (NMP) and xylene. The resulted polymers were fully......,N-dimethyl formamide, dimethyl sulfoxide (DMSO), NMP, sulfuric acid, and para-methyl phenol. Same specific rotations of these polymers in these different solvents were obtained....

  10. [Cloning of new acylamidase gene from Rhodococcus erythropolis and its expression in Escherichia coli].

    Science.gov (United States)

    2013-10-01

    The gene for new Rhodococcus erythropolis TA37 acylamidase, which possesses unique substrate specificity, has been cloned and expressed in E. coli. Substrates for this enzyme are not only simple amides, such as acetamide and propionamide, but also N-substituted amides, such as 4'-nitroacetanilide. The 1431-bp gene was expressed in E. coli BL21 (DE3) cells on pET16b plasmid under the control of a promoter of the φ 10 gene from the T7 phage. The molecular mass of recombinant acylamidase in E. coli was 55 kDa, which corresponded to that of native acylamidase from Rhodococcus erythropolis TA37. Recombinant acylamidase was able to hydrolize N-substituted amides. A search of a nucleotide database and multiple alignment revealed that acylamidase belonged to the Amidase protein family PF01425, but its nucleotide and amino acid sequences differed significantly from those of the described amidases. PMID:25508680

  11. Water-soluble polymers as auxiliary contrivance for enhanced petroleum recovery

    Energy Technology Data Exchange (ETDEWEB)

    Klein, J.

    1984-01-01

    In oil extraction, polymers are used above all as viscosity enhancers, fluid-loss additives, protective colloids, acid thickeners, flow accelerators and complex formers. The paper concentrates its discussion on the application of viscosity enhancers added to the flooding water in enhanced oil recovery. Vinyl polymers like acrylamide/Na-acrylate copolymers, and terpolymers from acrylamide, vinyl acetamide and vinyl sulphonic acid are used which bring about an increase of median viscosity but are resistent to microbial degradation. In addition, biopolysaccharides like xanthane or compounds from the scleroglucane group are applied which increase viscosity very much but are biodegradable. As a compromise between both types mentioned, vinyl polymers are being tested whose side chains consist of saccharides.

  12. Effects of the organic matter from swine wastewater on the adsorption and desorption of alachlor in soil.

    Science.gov (United States)

    Dal Bosco, Tatiane C; Sampaio, Silvio C; Coelho, Silvia R M; Cosmann, Natássia J; Smanhotto, Adriana

    2012-01-01

    The application of swine wastewater to the soil for agricultural purposes results in the addition of total and dissolved organic matter to the soil, which may interfere with the dynamics of pesticides in the soil. The objective of this study was to evaluate the effects of the application of total and dissolved organic matter from a biodigester and a treatment lagoon of swine wastewater in the adsorption and desorption of alachlor [2-chloro-2,6-diethyl-N(methoxymethyl acetamide)]. The assay was performed by the batch equilibrium method, and the results were fitted to the Freundlich model. The curve comparison test revealed a greater adsorption of alachlor in the soil treated with swine wastewater from the biodigester. The adsorption and desorption of alachlor increased in the soils where swine wastewater was added, and hysteresis was observed in all of the treatments.

  13. Detection and Quantification of Nitrogen Compounds in the First Drilled Martian Solid Samples by the Sample Analysis at Mars (SAM) Instrument Suite on the Mars Science Laboratory (MSL)

    Science.gov (United States)

    Stern, J. C.; Navarro-Gonzales, R.; Freissinet, C.; McKay, C. P.; Archer, P. D., Jr.; Buch, A.; Brunner, A. E.; Coll, P.; Eigenbrode, J. L.; Franz, H. B.; Glavin, D. P.; McAdam, A. C.; Ming, D.; Steele, A.; Sutter, B.; Szopa, C.; Wray, J. J.; Conrad, P.; Mahaffy, P. R.

    2014-01-01

    The Sample Analysis at Mars (SAM) instrument suite on the Mars Science Laboratory (MSL) Curiosity Rover detected both reduced and oxidized nitrogen-bearing compounds during the pyrolysis of surface materials at Yellowknife Bay in Gale Crater. Preliminary detections of nitrogen species include NO, HCN, ClCN, CH3CN, and TFMA (trifluoro-N-methyl-acetamide). Confirmation of indigenous Martian N-bearing compounds requires quantifying N contribution from the terrestrial derivatization reagents (e.g. N-methyl-N-tertbutyldimethylsilyltrifluoroacetamide, MTBSTFA and dimethylformamide, DMF) carried for SAM's wet chemistry experiment that contribute to the SAM background. Nitrogen species detected in the SAM solid sample analyses can also be produced during laboratory pyrolysis experiments where these reagents are heated in the presence of perchlorate, a compound that has also been identified by SAM in Mars solid samples.

  14. Evaluation of a radiolabelled peripheral benzodiazepine receptor ligand in the central nervous system inflammation of experimental autoimmune encephalomyelitis: a possible probe for imaging multiple sclerosis

    International Nuclear Information System (INIS)

    Peripheral benzodiazepine receptors (PBRs) are upregulated on macrophages and activated microglia, and radioligands for the PBRs can be used to detect in vivo neuroinflammatory changes in a variety of neurological insults, including multiple sclerosis. Substituted 2-phenyl imidazopyridine-3-acetamides with high affinity and selectivity for PBRs have been prepared that are suitable for radiolabelling with a number of positron emission tomography and single-photon emission computed tomography (SPECT) isotopes. In this investigation, the newly developed high-affinity PBR ligand 6-chloro-2-(4'-iodophenyl)-3-(N,N-diethyl)imidazo [1,2-a]pyridine-3-acetamide, or CLINDE, was radiolabelled with123I and its biodistribution in the central nervous system (CNS) of rats with experimental autoimmune encephalomyelitis (EAE) evaluated. EAE was induced in male Lewis rats by injection of an emulsion of myelin basic protein and incomplete Freund's adjuvant containing Mycobacterium butyricum. Biodistribution studies with123I-CLINDE were undertaken on EAE rats exhibiting different clinical disease severity and compared with results in controls. Disease severity was confirmed by histopathology in the spinal cord of rats. The relationship between inflammatory lesions and PBR ligand binding was investigated using ex vivo autoradiography and immunohistochemistry on rats with various clinical scores. 123I-CLINDE uptake was enhanced in the CNS of all rats exhibiting EAE when compared to controls. Binding reflected the ascending nature of EAE inflammation, with lumbar/sacral cord > thoracic cord > cervical cord > medulla. The amount of ligand binding also reflected the clinical severity of disease. Ex vivo autoradiography and immunohistochemistry revealed a good spatial correspondence between radioligand signal and foci of inflammation and in particular ED-1+ cells representing macrophages and microglia. These results demonstrate the ability of 123I-CLINDE to measure in vivo inflammatory

  15. Synthesis, antifungal activity, and QSAR studies of 1,6-dihydropyrimidine derivatives

    Directory of Open Access Journals (Sweden)

    Chirag Rami

    2013-01-01

    Full Text Available Introduction: A practical synthesis of pyrimidinone would be very helpful for chemists because pyrimidinone is found in many bioactive natural products and exhibits a wide range of biological properties. The biological significance of pyrimidine derivatives has led us to the synthesis of substituted pyrimidine. Materials and Methods: With the aim of developing potential antimicrobials, new series of 5-cyano-6-oxo-1,6-dihydro-pyrimidine derivatives namely 2-(5-cyano-6-oxo-4-substituted (aryl-1,6-dihydropyrimidin-2-ylthio-N-substituted (phenyl acetamide (C1-C41 were synthesized and characterized by Fourier transform infrared spectroscopy (FTIR, mass analysis, and proton nuclear magnetic resonance ( 1 H NMR. All the compounds were screened for their antifungal activity against Candida albicans (MTCC, 227. Results and Discussion: Quantitative structure activity relationship (QSAR studies of a series of 1,6-dihydro-pyrimidine were carried out to study various structural requirements for fungal inhibition. Various lipophilic, electronic, geometric, and spatial descriptors were correlated with antifungal activity using genetic function approximation. Developed models were found predictive as indicated by their square of predictive regression values (r 2pred and their internal and external cross-validation. Study reveals that CHI_3_C, Molecular_SurfaceArea, and Jurs_DPSA_1 contributed significantly to the activity along with some electronic, geometric, and quantum mechanical descriptors. Conclusion: A careful analysis of the antifungal activity data of synthesized compounds revealed that electron withdrawing substitution on N-phenyl acetamide ring of 1,6-dihydropyrimidine moiety possess good activity.

  16. Novel Cycloheximide Derivatives Targeting the Moonlighting Protein Mip Exhibit Specific Antimicrobial Activity Against Legionella pneumophila

    Science.gov (United States)

    Rasch, Janine; Theuerkorn, Martin; Ünal, Can; Heinsohn, Natascha; Tran, Stefan; Fischer, Gunter; Weiwad, Matthias; Steinert, Michael

    2015-01-01

    Macrophage infectivity potentiator (Mip) and Mip-like proteins are virulence factors in a wide range of pathogens including Legionella pneumophila. These proteins belong to the FK506 binding protein (FKBP) family of peptidyl-prolyl-cis/trans-isomerases (PPIases). In L. pneumophila, the PPIase activity of Mip is required for invasion of macrophages, transmigration through an in vitro lung–epithelial barrier, and full virulence in the guinea pig infection model. Additionally, Mip is a moonlighting protein that binds to collagen IV in the extracellular matrix. Here, we describe the development and synthesis of cycloheximide derivatives with adamantyl moieties as novel FKBP ligands, and analyze their effect on the viability of L. pneumophila and other bacteria. All compounds efficiently inhibited PPIase activity of the prototypic human FKBP12 as well as Mip with IC50-values as low as 180 nM and 1.7 μM, respectively. Five of these derivatives inhibited the growth of L. pneumophila at concentrations of 30–40 μM, but exhibited no effect on other tested bacterial species indicating a specific spectrum of antibacterial activity. The derivatives carrying a 3,5-dimethyladamantan-1-[yl]acetamide substitution (MT_30.32), and a 3-ethyladamantan-1-[yl]acetamide substitution (MT_30.51) had the strongest effects in PPIase- and liquid growth assays. MT_30.32 and MT_30.51 were also inhibitory in macrophage infection studies without being cytotoxic. Accordingly, by applying a combinatorial approach, we were able to generate novel, hybrid inhibitors consisting of cycloheximide and adamantane, two known FKBP inhibitors that interact with different parts of the PPIase domain, respectively. Interestingly, despite the proven Mip-inhibitory activity, the viability of a Mip-deficient strain was affected to the same degree as its wild type. Hence, we also propose that cycloheximide derivatives with adamantyl moieties are potent PPIase inhibitors with multiple targets in L

  17. Applicability of a carbamate insecticide multiresidue method for determining additional types of pesticides in fruits and vegetables.

    Science.gov (United States)

    Krause, R T; August, E M

    1983-03-01

    Several fruits and vegetables were fortified at a low (0.02-0.5 ppm) and at a high (0.1-5 ppm) level with pesticides and with a synergist, and recoveries were determined. Analyses were performed by using 3 steps of a multiresidue method for determining N-methylcarbamates in crops: methanol extraction followed by removal of plant co-extractives by solvent partitioning and chromatography with a charcoal-silanized Celite column. Eleven compounds were determined by using a high performance liquid chromatograph equipped with a reverse phase column and a fluorescence detector. Twelve additional compounds were determined by using a gas-liquid chromatograph equipped with a nonpolar packed column and an electron capture or flame photometric detector. Recoveries of 10 pesticides (azinphos ethyl, azinphos methyl, azinphos methyl oxygen analog, carbaryl, carbofuran, naphthalene acetamide, naphthalene acetic acid methyl ester, napropamide, phosalone, and phosalone oxygen analog) and the synergist piperonyl butoxide, which were determined by high performance liquid chromatography, averaged 100% (range 86-117) at the low fortification level and 102% (range 93-115) at the high fortification level. Quantitative recovery of naphthalene acetamide through the method required that an additional portion of eluting solution be passed through the charcoal column. Recoveries of 7 additional pesticides (dimethoate, malathion, methyl parathion, mevinphos, parathion, phorate oxygen analog, and pronamide), which were determined by gas-liquid chromatography (GLC), averaged 108% (range 100-120) at the low fortification level and 107% (range 99-122) at the high fortification level. DDT, diazinon, dieldrin, phorate, and pirimiphos ethyl, which were determined by GLC, were not quantitatively recovered. PMID:6853408

  18. A comparison of chemical shift sensitivity of trifluoromethyl tags: optimizing resolution in {sup 19}F NMR studies of proteins

    Energy Technology Data Exchange (ETDEWEB)

    Ye, Libin; Larda, Sacha Thierry; Frank Li, Yi Feng [University of Toronto, UTM, Department of Chemistry (Canada); Manglik, Aashish [Stanford University School of Medicine, Department of Molecular and Cellular Physiology (United States); Prosser, R. Scott, E-mail: scott.prosser@utoronto.ca [University of Toronto, UTM, Department of Chemistry (Canada)

    2015-05-15

    The elucidation of distinct protein conformers or states by fluorine ({sup 19}F) NMR requires fluorinated moieties whose chemical shifts are most sensitive to subtle changes in the local dielectric and magnetic shielding environment. In this study we evaluate the effective chemical shift dispersion of a number of thiol-reactive trifluoromethyl probes [i.e. 2-bromo-N-(4-(trifluoromethyl)phenyl)acetamide (BTFMA), N-(4-bromo-3-(trifluoromethyl)phenyl)acetamide (3-BTFMA), 3-bromo-1,1,1-trifluoropropan-2-ol (BTFP), 1-bromo-3,3,4,4,4-pentafluorobutan-2-one (BPFB), 3-bromo-1,1,1-trifluoropropan-2-one (BTFA), and 2,2,2-trifluoroethyl-1-thiol (TFET)] under conditions of varying polarity. In considering the sensitivity of the {sup 19}F NMR chemical shift to the local environment, a series of methanol/water mixtures were prepared, ranging from relatively non-polar (MeOH:H{sub 2}O = 4) to polar (MeOH:H{sub 2}O = 0.25). {sup 19}F NMR spectra of the tripeptide, glutathione ((2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl] -2-sulfanylethyl]carbamoyl}butanoic acid), conjugated to each of the above trifluoromethyl probes, revealed that the BTFMA tag exhibited a significantly greater range of chemical shift as a function of solvent polarity than did either BTFA or TFET. DFT calculations using the B3LYP hybrid functional and the 6-31G(d,p) basis set, confirmed the observed trend in chemical shift dispersion with solvent polarity.

  19. Quinolone-1-(2H)-ones as hedgehog signalling pathway inhibitors.

    Science.gov (United States)

    Trinh, Trieu N; McLaughlin, Eileen A; Abdel-Hamid, Mohammed K; Gordon, Christopher P; Bernstein, Ilana R; Pye, Victoria; Cossar, Peter; Sakoff, Jennette A; McCluskey, Adam

    2016-07-14

    A series of quinolone-2-(1H)-ones derived from the Ugi-Knoevenagel three- and four-component reaction were prepared exhibiting low micromolar cytotoxicity against a panel of eight human cancer cell lines known to possess the Hedgehog Signalling Pathway (HSP) components, as well as the seminoma TCAM-2 cell line. A focused SAR study was conducted and revealed core characteristics of the quinolone-2-(1H)-ones required for cytotoxicity. These requirements included a C3-tethered indole moiety, an indole C5-methyl moiety, an aliphatic tail or an ester, as well as an additional aromatic moiety. Further investigation in the SAG-activated Shh-LIGHT2 cell line with the most active analogues: 2-(3-cyano-2-oxo-4-phenylquinolin-1(2H)-yl)-2-(1-methyl-1H-indol-3-yl)-N-(pentan-2-yl)acetamide (5), 2-(3-cyano-2-oxo-4-phenylquinolin-1(2H)-yl)-2-(5-methyl-1H-indol-3-yl)-N-(pentan-2-yl)acetamide (23) and ethyl (2-(3-cyano-2-oxo-4-phenylquinolin-1(2H)-yl)-2-(5-methyl-1H-indol-3-yl)acetyl)glycinate (24) demonstrated a down regulation of the HSP via a reduction in Gli expression, and in the mRNA levels of Ptch1 and Gli2. Analogues 5, 23 and 24 returned in cell inhibition values of 11.6, 2.9 and 3.1 μM, respectively, making this new HSP-inhibitor pharmacophore amongst the most potent non-Smo targeted inhibitors thus far reported. PMID:27272335

  20. Theme-Based Bidisciplinary Chemistry Laboratory Modules

    Science.gov (United States)

    Leber, Phyllis A.; Szczerbicki, Sandra K.

    1996-12-01

    methanol to effect transesterification (3) and examining the effect of variations in leaf type and season on lipid composition. A second "Plant Assay" study involves preparing and characterizing analogs of naphthalene-1-acetamide, which is the active growth-promoting ingredient in commercial preparations such as Transplantone® and Rootone®. There are two direct methods for synthesizing the amide from the native plant growth regulator ("auxin") or carboxylic acid: acid-catalyzed hydrolysis of the nitrile or ammonolysis of the acid chloride derivative, prepared in situ from the acid by treatment with thionyl chloride (4). In the spring of 1996, organic chemistry students synthesized the amide derivatives of a number of auxins via the acid chloride intermediate, which is more efficiently prepared using oxalyl chloride (40-60% overall yield) instead of thionyl chloride (20-40% overall yield), or via nitrile hydrolysis (72-99% yield). Plant bioassays, based on measurement of pea stem segment elongation (5) have only been performed on the acetamide derivatives of three auxins, indole-3-acetic acid (IAA), naphthalene-1-acetic acid (1-NAA), and naphthalene-2-acetic acid (2-NAA). In comparison with the control, indole-3-acetamide and naphthalene-1-acetamide promoted growth by 50% and 90%, respectively. The acetamide of 2-NAA impeded growth by 30% relative to the control, an observation consistent with the known antiauxin activity of 2-NAA (6). Acquisition of the necessary imaging system for the teaching laboratory will enable students to extend these quantitative studies to other auxin conjugates. Acknowledgment We are grateful to the NSF for financial support through the Division of Undergraduate Education (DUE-9455693 and DUE-9550890). Literature Cited 1. Mayo, D. W.; Pike, R. M.; Trumper, P. K. Microscale Organic Laboratory, 3rd ed; John Wiley & Sons: New York, 1994; pp 202-203. 2. Browse, J.; McCourt, P. J.; Somerville, C. R. Anal. Biochem. 1986, 152, 141. 3. Rodig, O. R

  1. Nitrogen Metabolism and Growth Enhancement in Tomato Plants Challenged with Trichoderma harzianum Expressing the Aspergillus nidulans Acetamidase amdS Gene.

    Science.gov (United States)

    Domínguez, Sara; Rubio, M Belén; Cardoza, Rosa E; Gutiérrez, Santiago; Nicolás, Carlos; Bettiol, Wagner; Hermosa, Rosa; Monte, Enrique

    2016-01-01

    Trichoderma is a fungal genus that includes species that are currently being used as biological control agents and/or as biofertilizers. In addition to the direct application of Trichoderma spp. as biocontrol agents in plant protection, recent studies have focused on the beneficial responses exerted on plants, stimulating the growth, activating the defenses, and/or improving nutrient uptake. The amdS gene, encoding an acetamidase of Aspergillus, has been used as a selectable marker for the transformation of filamentous fungi, including Trichoderma spp., but the physiological effects of the introduction of this gene into the genome of these microorganisms still remains unexplored. No evidence of amdS orthologous genes has been detected within the Trichoderma spp. genomes and the amdS heterologous expression in Trichoderma harzianum T34 did not affect the growth of this fungus in media lacking acetamide. However, it did confer the ability for the fungus to use this amide as a nitrogen source. Although a similar antagonistic behavior was observed for T34 and amdS transformants in dual cultures against Rhizoctonia solani, Botrytis cinerea, and Fusarium oxysporum, a significantly higher antifungal activity was detected in amdS transformants against F. oxysporum, compared to that of T34, in membrane assays on media lacking acetamide. In Trichoderma-tomato interaction assays, amdS transformants were able to promote plant growth to a greater extent than the wild-type T34, although compared with this strain the transformants showed similar capability to colonize tomato roots. Gene expression patterns from aerial parts of 3-week-old tomato plants treated with T34 and the amdS transformants have also been investigated using GeneChip Tomato Genome Arrays. The downregulation of defense genes and the upregulation of carbon and nitrogen metabolism genes observed in the microarrays were accompanied by (i) enhanced growth, (ii) increased carbon and nitrogen levels, and (iii) a

  2. Lanthanide(III) complexation with an amide derived pyridinophane.

    Science.gov (United States)

    Castro, Goretti; Bastida, Rufina; Macías, Alejandro; Pérez-Lourido, Paulo; Platas-Iglesias, Carlos; Valencia, Laura

    2015-02-16

    Herein we report a detailed investigation of the solid state and solution structures of lanthanide(III) complexes with the 18-membered pyridinophane ligand containing acetamide pendant arms TPPTAM (TPPTAM = 2,2',2″-(3,7,11-triaza-1,5,9(2,6)-tripyridinacyclododecaphane-3,7,11-triyl)triacetamide). The ligand crystallizes in the form of a clathrated hydrate, where the clathrated water molecule establishes hydrogen-bonding interactions with the amide NH groups and two N atoms of the macrocycle. The X-ray structures of 13 different Ln(3+) complexes obtained as the nitrate salts (Ln(3+) = La(3+)-Yb(3+), except Pm(3+)) have been determined. Additionally, the X-ray structure of the La(3+) complex obtained as the triflate salt was also obtained. In all cases the ligand provides 9-fold coordination to the Ln(3+) ion, ten coordination being completed by an oxygen atom of a coordinated water molecule or a nitrate or triflate anion. The bond distances of the metal coordination environment show a quadratic change along the lanthanide series, as expected for isostructural series of Ln(3+) complexes. Luminescence lifetime measurements obtained from solutions of the Eu(3+) and Tb(3+) complexes in H2O and D2O point to the presence of a water molecule coordinated to the metal ion in aqueous solutions. The analysis of the Ln(3+)-induced paramagnetic shifts indicates that the complexes are ten-coordinated throughout the lanthanide series from Ce(3+) to Yb(3+), and that the solution structure is very similar to the structures observed in the solid state. The complexes of the light Ln(3+) ions are fluxional due to a fast Δ(λλλλλλ) ↔ Λ(δδδδδδ) interconversion that involves the inversion of the macrocyclic ligand and the rotation of the acetamide pendant arms. The complexes of the small Ln(3+) ions are considerably more rigid, the activation free energy determined from VT (1)H NMR for the Lu(3+) complex being ΔG(⧧)298 = 72.4 ± 5.1 kJ mol(-1).

  3. Reactive astrocytes over express TSPO and are detected by TSPO Positron Emission Tomography Imaging

    International Nuclear Information System (INIS)

    Astrocytes and micro-glia become reactive under most brain pathological conditions, making this neuro-inflammation process a surrogate marker of neuronal dysfunction. Neuro-inflammation is associated with increased levels of translocator protein 18kDa(TSPO) and binding sites for TSPO ligands. Positron emission tomography (PET) imaging of TSPO is thus commonly used to monitor neuro-inflammation in preclinical and clinical studies. It is widely considered that TSPO PET signal reveals reactive micro-glia, although a few studies suggested a potential contribution of reactive astrocytes. Because astrocytes and micro-glia play very different roles, it is crucial to determine whether reactive astrocytes can also over-express TSPO and yield to a detectable TSPO PET signal in vivo. We used a model of selective astrocyte activation through lentiviral gene transfer of the cytokine ciliary neuro-trophic factor (CNTF) into the rat striatum, in the absence of neuro-degeneration. CNTF induced an extensive activation of astrocytes, which over-expressed GFAP and become hypertrophic, whereas micro-glia displayed minimal increase in reactive markers.Two TSPO radioligands, [18F]DPA-714[N,N-diethyl-2-(2-(4-(2-[18F]fluoroethoxy)phenyl) - 5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)acetamide] and [11C]SSR180575 (7-chloro-N,N-dimethyl-5-[11C]methyl-4-oxo-3-phenyl - 3,5-dihydro-4H-pyridazino[4,5- b]indole-1-acetamide),showed a significant binding in the lenti-CNTF-injected striatum that was saturated and displaced by PK11195[N-methyl- N-(1-methylpropyl)-1-(2-chlorophenyl)-isoquinoline-3-carboxamide]. The volume of radioligand binding matched the GFAP immuno-positive volume. TSPO mRNA levels were significantly increased, and TSPO protein was over-expressed by CNTF-activated astrocytes. We show that reactive astrocytes over-express TSPO, yielding to a significant and selective binding of TSPO radioligands. Therefore, caution must be used when interpreting TSPO PET imaging in animals or

  4. Evaluation of a radiolabelled peripheral benzodiazepine receptor ligand in the central nervous system inflammation of experimental autoimmune encephalomyelitis: a possible probe for imaging multiple sclerosis

    Energy Technology Data Exchange (ETDEWEB)

    Mattner, F.; Katsifis, A.; Ballantyne, P. [ANSTO, Radiopharmaceuticals Division, Lucas Heights (Australia); Staykova, M.; Willenborg, D.O. [Australian National University Medical School, The Canberra Hospital, Neurosciences Research Unit, Woden, Canberra (Australia)

    2005-04-01

    Peripheral benzodiazepine receptors (PBRs) are upregulated on macrophages and activated microglia, and radioligands for the PBRs can be used to detect in vivo neuroinflammatory changes in a variety of neurological insults, including multiple sclerosis. Substituted 2-phenyl imidazopyridine-3-acetamides with high affinity and selectivity for PBRs have been prepared that are suitable for radiolabelling with a number of positron emission tomography and single-photon emission computed tomography (SPECT) isotopes. In this investigation, the newly developed high-affinity PBR ligand 6-chloro-2-(4'-iodophenyl)-3-(N,N-diethyl)imidazo[1,2-a]pyridine-3-acetamide, or CLINDE, was radiolabelled with{sup 123}I and its biodistribution in the central nervous system (CNS) of rats with experimental autoimmune encephalomyelitis (EAE) evaluated. EAE was induced in male Lewis rats by injection of an emulsion of myelin basic protein and incomplete Freund's adjuvant containing Mycobacterium butyricum. Biodistribution studies with{sup 123}I-CLINDE were undertaken on EAE rats exhibiting different clinical disease severity and compared with results in controls. Disease severity was confirmed by histopathology in the spinal cord of rats. The relationship between inflammatory lesions and PBR ligand binding was investigated using ex vivo autoradiography and immunohistochemistry on rats with various clinical scores. {sup 123}I-CLINDE uptake was enhanced in the CNS of all rats exhibiting EAE when compared to controls. Binding reflected the ascending nature of EAE inflammation, with lumbar/sacral cord > thoracic cord > cervical cord > medulla. The amount of ligand binding also reflected the clinical severity of disease. Ex vivo autoradiography and immunohistochemistry revealed a good spatial correspondence between radioligand signal and foci of inflammation and in particular ED-1{sup +} cells representing macrophages and microglia. These results demonstrate the ability of {sup 123}I

  5. 盐酸普拉克索的合成研究%Synthesis of pramipexole

    Institute of Scientific and Technical Information of China (English)

    金华; 李建其

    2011-01-01

    目的 研究盐酸普拉克索的合成工艺.方法 对乙酰氨基环己醇经Jones试剂氧化制得对乙酰氨基环己酮,经溴素溴化后与硫脲环合得到2-氨基-6-乙酰氨基-4,5,6,7-四氢苯并噻唑,再经浓盐酸水解、拆分、丙酰化和还原等反应制得抗帕金森氏症药物普拉克索.结果 与结论目标化合物的结构经1H-NMR、MS等确证.总收率达12%(以4-乙酰氨基环己醇计).改进后的路线成本下降,操作简单,易于工业化生产.%Pramipexole(1) , a novel non-ergot dopamine agonist with selective activity at the D2/D3 receptor,has been used for the treatment of Parkinson's disease. A new preparation method was used to synthesize the target compound in this paper. KBH4/ZnCl2 was used to substitute BH3/THF in the key reduction step of the route,which has advantages of high safety,high yield and low cost. N-(4-hydroxycyclohexyl)acetamide (2) was used as starting raw material, through 6 steps including reduction, oxidation, cyclization, hydro-lization,split,acylation and reduction to prepare pramipexole.2 was reacted with Jones reagents to give N-(4-oxocyclohexyl)acetamide 3, which was subjected to cyclization with thiourea to afford compound 4, followed by hydrolization with HC1 to afford intermediate 5, then 5 was splited with L-( + )-tartaric acid to afford key intermediate 6. Then 6 was reacted with propionic anhydride by acylation to afford 7 with high purity, and the yield was 95%. The compound 7 was reduced to prepare pramipexole with KBH4/ZnCl2, and this important improved process can increase yield to 85% with an overall yield of 12%.

  6. Nitrogen Metabolism and Growth Enhancement in Tomato Plants Challenged with Trichoderma harzianum Expressing the Aspergillus nidulans Acetamidase amdS Gene

    Science.gov (United States)

    Domínguez, Sara; Rubio, M. Belén; Cardoza, Rosa E.; Gutiérrez, Santiago; Nicolás, Carlos; Bettiol, Wagner; Hermosa, Rosa; Monte, Enrique

    2016-01-01

    Trichoderma is a fungal genus that includes species that are currently being used as biological control agents and/or as biofertilizers. In addition to the direct application of Trichoderma spp. as biocontrol agents in plant protection, recent studies have focused on the beneficial responses exerted on plants, stimulating the growth, activating the defenses, and/or improving nutrient uptake. The amdS gene, encoding an acetamidase of Aspergillus, has been used as a selectable marker for the transformation of filamentous fungi, including Trichoderma spp., but the physiological effects of the introduction of this gene into the genome of these microorganisms still remains unexplored. No evidence of amdS orthologous genes has been detected within the Trichoderma spp. genomes and the amdS heterologous expression in Trichoderma harzianum T34 did not affect the growth of this fungus in media lacking acetamide. However, it did confer the ability for the fungus to use this amide as a nitrogen source. Although a similar antagonistic behavior was observed for T34 and amdS transformants in dual cultures against Rhizoctonia solani, Botrytis cinerea, and Fusarium oxysporum, a significantly higher antifungal activity was detected in amdS transformants against F. oxysporum, compared to that of T34, in membrane assays on media lacking acetamide. In Trichoderma-tomato interaction assays, amdS transformants were able to promote plant growth to a greater extent than the wild-type T34, although compared with this strain the transformants showed similar capability to colonize tomato roots. Gene expression patterns from aerial parts of 3-week-old tomato plants treated with T34 and the amdS transformants have also been investigated using GeneChip Tomato Genome Arrays. The downregulation of defense genes and the upregulation of carbon and nitrogen metabolism genes observed in the microarrays were accompanied by (i) enhanced growth, (ii) increased carbon and nitrogen levels, and (iii) a

  7. Interaction and dynamics of (alkylamide + electrolyte) deep eutectics: Dependence on alkyl chain-length, temperature, and anion identity

    Energy Technology Data Exchange (ETDEWEB)

    Guchhait, Biswajit; Das, Suman; Daschakraborty, Snehasis; Biswas, Ranjit, E-mail: ranjit@bose.res.in [Department of Chemical, Biological and Macromolecular Sciences, S. N. Bose National Centre for Basic Sciences, Block-JD, Sector-III, Salt Lake, Kolkata 700098 (India)

    2014-03-14

    Here we investigate the solute-medium interaction and solute-centered dynamics in (RCONH{sub 2} + LiX) deep eutectics (DEs) via carrying out time-resolved fluorescence measurements and all-atom molecular dynamics simulations at various temperatures. Alkylamides (RCONH{sub 2}) considered are acetamide (CH{sub 3}CONH{sub 2}), propionamide (CH{sub 3}CH{sub 2}CONH{sub 2}), and butyramide (CH{sub 3}CH{sub 2}CH{sub 2}CONH{sub 2}); the electrolytes (LiX) are lithium perchlorate (LiClO{sub 4}), lithium bromide (LiBr), and lithium nitrate (LiNO{sub 3}). Differential scanning calorimetric measurements reveal glass transition temperatures (T{sub g}) of these DEs are ∼195 K and show a very weak dependence on alkyl chain-length and electrolyte identity. Time-resolved and steady state fluorescence measurements with these DEs have been carried out at six-to-nine different temperatures that are ∼100–150 K above their individual T{sub g}s. Four different solute probes providing a good spread of fluorescence lifetimes have been employed in steady state measurements, revealing strong excitation wavelength dependence of probe fluorescence emission peak frequencies. Extent of this dependence, which shows sensitivity to anion identity, has been found to increase with increase of amide chain-length and decrease of probe lifetime. Time-resolved measurements reveal strong fractional power dependence of average rates for solute solvation and rotation with fraction power being relatively smaller (stronger viscosity decoupling) for DEs containing longer amide and larger (weaker decoupling) for DEs containing perchlorate anion. Representative all-atom molecular dynamics simulations of (CH{sub 3}CONH{sub 2} + LiX) DEs at different temperatures reveal strongly stretched exponential relaxation of wavevector dependent acetamide self dynamic structure factor with time constants dependent both on ion identity and temperature, providing justification for explaining the fluorescence results in

  8. Colchitaxel, a coupled compound made from microtubule inhibitors colchicine and paclitaxel

    Directory of Open Access Journals (Sweden)

    Uppal Sonal O

    2006-06-01

    Full Text Available Abstract Background Tumor promoters enhance tumor yield in experimental animals without directly affecting the DNA of the cell. Promoters may play a role in the development of cancer, as humans are exposed to them in the environment. In work based on computer-assisted microscopy and sophisticated classification methods, we showed that cells could be classified by reference to a database of known normal and cancerous cell phenotypes. Promoters caused loss of properties specific to normal cells and gain of properties of cancer cells. Other compounds, including colchicine, had a similar effect. Colchicine given together with paclitaxel, however, caused cells to adopt properties of normal cells. This provided a rationale for tests of microtubule inhibitor combinations in cancer patients. The combination of a depolymerizing and a stabilizing agent is a superior anti-tumor treatment. The biological basis of the effect is not understood. Results A single compound containing both colchicine and paclitaxel structures was synthesized. Colchicine is an alkaloid with a trimethoxyphenyl ring (ring A, a ring with an acetamide linkage (ring B, and a tropolone ring (ring C. Although rings A and C are important for tubulin-binding activity, the acetamide linkage on ring B could be replaced by an amide containing a glutamate linker. Alteration of the C-7 site on paclitaxel similarly had little or no inhibitory effect on its biological activity. The linker was attached to this position. The coupled compound, colchitaxel (1, had some of the same effects on microtubules as the combination of starting compounds. It also caused shortening and fragmentation of the + end protein cap. Conclusion Since microtubule inhibitor combinations give results unlike those obtained with either inhibitor alone, it is important to determine how such combinations affect cell shape and growth. Colchitaxel shows a subset of the effects of the inhibitor combination. Thus, it may be able

  9. Polysulfone nanofibers prepared by electrospinning and gas/jet-electrospinning

    Institute of Scientific and Technical Information of China (English)

    Yao Yongyi; Zhu Puxin; Ye Hai; Niu Anjian; Gao Xushan; Wu Dacheng

    2006-01-01

    Polysulfone nanofibers were prepared by electrospinning.The electrospinning equipment was designed in a new way,wherein the spinneret was combined with a gas jet device.The intrinsic viscosity of the used polysulfone was 0.197 dL/g in dimethyl acetamide,which was also the solvent in electrospinning.The gas used in this gas jet/electrostatic spinning was nitrogen.The relationship between the process parameters and the average diameter of polysulfone nanofibers was investigated.The main process parameters studied in this work were the voltage,the flow rate of the spinning fluid,the distance between the spinneret and the nanofiber collector and the temperature in the spinning chamber.The other important factors determining the nanometer diameter were the spinning fluid properties including its viscosity,surface tension and electrical conductivity.The average diameter and the diameter distribution of electrospinning nanofibers were measured experimentally by using scanning electron microscopy.The diameter of polysnlfone nanofibers prepared by the gas jet/electrostatic spinning was in the range 50-500 nm.It was found that the diameter of nanofibers mainly depended on high voltage,the gap between the spinneret and the collector and the concentration of polymer solutions.It is concluded that the gas-jet/electrospinning is a better method than the conventional electrospinning,in that it makes the nanofibers finer and more uniform and exhibits higher efficiency in the process of electrospinning.

  10. Hexim1, a Novel Regulator of Leptin Function, Modulates Obesity and Glucose Disposal.

    Science.gov (United States)

    Dhar-Mascareno, Manya; Ramirez, Susan N; Rozenberg, Inna; Rouille, Yves; Kral, John G; Mascareno, Eduardo J

    2016-03-01

    Leptin triggers signaling events with significant transcriptional responses that are essential to metabolic processes affecting obesity and glucose disposal. We asked whether hexamethylene bis-acetamide inducible-1 (Hexim1), an inhibitor of RNA II polymerase-dependent transcription elongation, regulates leptin-Janus kinase 2 signaling axis in the hypothalamus. We subjected C57BL6 Hexim1 heterozygous (HT) mice to high-fat diet and when compared with wild type, HT mice were resistant to high-fat diet-induced weight gain and remain insulin sensitive. HT mice exhibited increased leptin-pY(705)Stat3 signaling in the hypothalamus, with normal adipocyte size, increased type I oxidative muscle fiber density, and enhanced glucose transporter 4 expression. We also observed that normal Hexim1 protein level is required to facilitate the expression of CCAAT/enhancer-binding proteins (C/EBPs) required for adipogenesis and inducible suppressor of cytokine signaling 3 (SOCS) expression. Further support on the role of Hexim1 regulating C/EBPs during adipocyte differentiation was shown when HT 3T3L1 fibroblasts failed to undergo adipogenesis. Hexim1 selectively modulates leptin-mediated signal transduction pathways in the hypothalamus, the expression of C/EBPs and peroxisome proliferator-activated receptor-γ (PPAR γ) in skeletal muscle and adipose tissue during the adaptation to metabolic stress. We postulate that Hexim1 might be a novel factor involved in maintaining whole-body energy balance. PMID:26859361

  11. Raman Spectroscopy of Cocrystals

    Science.gov (United States)

    Rooney, Frank; Reardon, Paul; Ochoa, Romulo; Abourahma, Heba; Marti, Marcus; Dimeo, Rachel

    2010-02-01

    Cocrystals are a class of compounds that consist of two or more molecules that are held together by hydrogen bonding. Pharmaceutical cocrystals are those that contain an active pharmaceutical ingredient (API) as one of the components. Pharmaceutical cocrystals are of particular interest and have gained a lot of attention in recent years because they offer the ability to modify the physical properties of the API, like solubility and bioavailability, without altering the chemical structure of the API. The APIs that we targeted for our studies are theophylline (Tp) and indomethacin (Ind). These compounds have been mixed with complementary coformers (cocrystal former) that include acetamide (AcONH2), melamine (MLM), nicotinic acid (Nic-COOH), 4-cyanopyridine (4-CNPy) and 4-aminopyridine (4-NH2Py). Raman spectroscopy has been used to characterize these cocrystals. Spectra of the cocrystals were compared to those of the coformers to analyze for peak shifts, specifically those corresponding to hydrogen bonding. A 0.5 m CCD Spex spectrometer was used, in a micro-Raman setup, for spectral analysis. An Argon ion Coherent laser at 514.5 nm was used as the excitation source. )

  12. Preparation and characterization of nanocomposite polymer electrolytes poly(vinylidone fluoride)/nanoclay

    Energy Technology Data Exchange (ETDEWEB)

    Rahmawati, Suci A.; Sulistyaningsih,; Putro, Alviansyah Z. A.; Widyanto, Nugroho F.; Jumari, Arif; Purwanto, Agus; Dyartanti, Endah R., E-mail: endahrd@uns.ac.id [Research Group of Battery & Advanced Material, Department of Chemical Engineering, Sebelas Maret University, Jl. Ir. Sutami 36 A Kentingan, Surakarta Indonesia 57126 (Indonesia)

    2016-02-08

    Polymer electrolytes are defined as semi solid electrolytes used as separator in lithium ion battery. Separator used as medium for transfer ions and to prevent electrical short circuits in battery cells. To obtain the optimal battery performance, separator with high porosity and electrolyte uptake is required. This can reduce the resistance in the transfer of ions between cathode and anode. The main objective of this work is to investigate the impact of different solvent (Dimethyl acetamide (DMAc), N-methyl-2-pyrrolidone (NMP) and dimethyl formamide (DMF)), pore forming agent poly(vinylpyrolidone) (PVP) and nanoclay as filler in addition of membrane using phase inversion method on the morphology, porosity, electrolyte uptake and degree of crystallinity. The membrane was prepared by the phase inversion method by adding PVP and Nanoclay using different solvents. The phase inversion method was prepared by dissolving Nanoclay and PVP in solvent for 1-2 hours, and then add the PVDF with stirring for 4 hours at 60°C. The membranes were characterized by porosity test, electrolyte uptake test, scanning electron microscope (SEM), and X-ray diffraction (XRD). The results showed that DMAc as solvent gives the highest value of porosity and electrolyte uptake. The addition of nanoclay and PVP enlarge the size of the pores and reduce the degree of crystallinity. So, the usage of DMAc as solvent is better than NMP or DMF.

  13. Assessing the toxicity and biodegradability of deep eutectic solvents.

    Science.gov (United States)

    Wen, Qing; Chen, Jing-Xin; Tang, Yu-Lin; Wang, Juan; Yang, Zhen

    2015-08-01

    Deep eutectic solvents (DESs) have emerged as a new type of promising ionic solvents with a broad range of potential applications. Although their ecotoxicological profile is still poorly known, DESs are generally regarded as "green" because they are composed of ammonium salts and H-bond donors (HBDs) which are considered to be eco-friendly. In this work, cholinium-based DESs comprised of choline chloride (ChCl) and choline acetate (ChAc) as the salt and urea (U), acetamide (A), glycerol (G) and ethylene glycol (EG) as the HBD were evaluated for their toxic effects on different living organisms such as Escherichia coli (a bacterium), Allium sativum (garlic, a plant) and hydra (an invertebrate), and their biodegradabilities were assessed by means of closed bottle tests. These DESs possessed an anti-bacterial property and exhibited inhibitory effects on the test organisms adopted, depending on the composition and concentration of the DES. The mechanism for the impact of DESs and their components on different living organisms can be associated to their interactions with the cellular membranes. Not all DESs can be considered readily biodegradable. By extending the limited knowledge about the toxicity and biodegradation of this particular solvent family, this investigation on DESs provides insight into our structure-based understanding of their ecotoxicological behavior. PMID:25800513

  14. A novel series of thiosemicarbazone drugs: From synthesis to structure

    Science.gov (United States)

    Ebrahimi, Hossein Pasha; Hadi, Jabbar S.; Alsalim, Tahseen A.; Ghali, Thaer S.; Bolandnazar, Zeinab

    2015-02-01

    A new series of thiosemicarbazones (TSCs) and their 1,3,4-thiadiazolines (TDZs) containing acetamide group have been synthesized from thiosemicarbazide compounds by the reaction of TSCs with cyclic ketones as well as aromatic aldehydes. The structures of newly synthesized 1,3,4-thiadiazole derivatives obtained by heterocyclization of the TSCs with acetic anhydride were experimentally characterized by spectral methods using IR, 1H NMR, 13C NMR and mass spectroscopic methods. Furthermore, the structural, thermodynamic, and electronic properties of the studied compounds were also studied theoretically by performing Density Functional Theory (DFT) to access reliable results to the experimental values. The molecular geometry, the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO) and Mulliken atomic charges of the studied compounds have been calculated at the B3LYP method and standard 6-31+G(d,p) basis set starting from optimized geometry. The theoretical 13C chemical shift results were also calculated using the gauge independent atomic orbital (GIAO) approach and their respective linear correlations were obtained.

  15. A novel acylaminoimidazole derivative, WN1316, alleviates disease progression via suppression of glial inflammation in ALS mouse model.

    Directory of Open Access Journals (Sweden)

    Kazunori Tanaka

    Full Text Available Amyotrophic lateral sclerosis (ALS is an adult-onset motor neuron degenerative disease. Given that oxidative stress and resulting chronic neuronal inflammation are thought to be central pathogenic, anti-oxidative agents and modulators of neuronal inflammation could be potential therapies for ALS. We report here that the novel small molecular compound, 2-[mesityl(methylamino]-N-[4-(pyridin-2-yl-1H-imidazol-2-yl] acetamide trihydrochloride (WN1316 selectively suppresses oxidative stress-induced cell death and neuronal inflammation in the late-stage ALS mice. WN1316 has high blood-brain-barrier permeability and water solubility, and boosts both neuronal apoptosis inhibitory protein (NAIP and NF-E2-related factor 2 (Nrf2 which governed glutathione (GSH-related anti-oxidation pathway protecting motor neurons against oxidative injuries. Post-onset oral administration of low dose (1-100 µg/kg/day WN1316 in ALS(SOD1(H46R and ALS(SOD1(G93A mice resulted in sustained improved motor function and post onset survival rate. Immunohistochemical analysis revealed less DNA oxidative damage and motor neuronal inflammation as well as repression of both microgliosis and astrocytosis, concomitant down regulation of interleukin-1β and inducible nitric oxide synthase, and preservation of the motoneurons in anterior horn of lumbar spinal cord and skeletal muscle (quadriceps femoris. Thus, WN1316 would be a novel therapeutic agent for ALS.

  16. Intercalation of paracetamol into the hydrotalcite-like host

    Science.gov (United States)

    Kovanda, František; Maryšková, Zuzana; Kovář, Petr

    2011-12-01

    Hydrotalcite-like compounds are often used as host structures for intercalation of various anionic species. The product intercalated with the nonionic, water-soluble pharmaceuticals paracetamol, N-(4-hydroxyphenyl)acetamide, was prepared by rehydration of the Mg-Al mixed oxide obtained by calcination of hydrotalcite-like precursor at 500 °C. The successful intercalation of paracetamol molecules into the interlayer space was confirmed by powder X-ray diffraction and infrared spectroscopy measurements. Molecular simulations showed that the phenolic hydroxyl groups of paracetamol interact with hydroxide sheets of the host via the hydroxyl groups of the positively charged sites of Al-containing octahedra; the interlayer water molecules are located mostly near the hydroxide sheets. The arrangement of paracetamol molecules in the interlayer is rather disordered and interactions between neighboring molecules cause their tilting towards the hydroxide sheets. Dissolution tests in various media showed slower release of paracetamol intercalated in the hydrotalcite-like host in comparison with tablets containing the powdered pharmaceuticals.

  17. Permeability of commercial solvents through living human skin

    DEFF Research Database (Denmark)

    Ursin, C; Hansen, C M; Van Dyk, J W;

    1995-01-01

    was characterized by calculation of the "percent error of the slope." The following permeability rates (g/m2h) of single solvents were measured: dimethyl sulfoxide (DMSO), 176; N-methyl-2-pyrrolidone, 171; dimethyl acetamide, 107; methyl ethyl ketone, 53; methylene chloride, 24; [3H]water, 14.8; ethanol, 11.......3; butyl acetate, 1.6; gamma-butyrolactone, 1.1; toluene, 0.8; propylene carbonate, 0.7; and sulfolane, 0.2. The effect of [3H]water saturation on the shape of the presteady state portion of the permeation curve was determined and found to be very dependent on the solvent. The permeability of mixtures...... of DMSO and octyl acetate were measured. No octyl acetate was detected and the permeability of DMSO was proportional to its mole fraction in the mixture. The effect of two hours of solvent exposure on the viability of skin (based on DNA synthesis) was measured and found to be very dependent on the solvent....

  18. Thermal analysis and structural characterization of chitinous exoskeleton from two marine invertebrates

    Energy Technology Data Exchange (ETDEWEB)

    Juárez-de la Rosa, B.A., E-mail: balej05@yahoo.com.mx [Laboratory of Natural Polymers, CIAD – Coordinación Guaymas, Carretera al Varadero Nacional km. 6.6, Col. Las Playitas, 85480 Guaymas, Sonora (Mexico); Applied Physics Department, CINVESTAV-IPN Unidad Mérida, Carretera antigua a Progreso, km. 6. Apdo, Postal 73, Cordemex, 97310 Mérida, Yucatan (Mexico); May-Crespo, J.; Quintana-Owen, P.; Gónzalez-Gómez, W.S. [Applied Physics Department, CINVESTAV-IPN Unidad Mérida, Carretera antigua a Progreso, km. 6. Apdo, Postal 73, Cordemex, 97310 Mérida, Yucatan (Mexico); Yañez-Limón, J.M. [Materials and Engineering Science, CINVESTAV-IPN, Unidad Querétaro, Libramiento Norponiente No. 2000, Fracc. Real de Juriquilla, 76230 Santiago de Querétaro, Querétaro (Mexico); Alvarado-Gil, J.J., E-mail: jjag@mda.cinvestav.mx [Applied Physics Department, CINVESTAV-IPN Unidad Mérida, Carretera antigua a Progreso, km. 6. Apdo, Postal 73, Cordemex, 97310 Mérida, Yucatan (Mexico)

    2015-06-20

    Highlights: • Thermal analysis of exoskeletons: Antipathes caribbeana and Limulus polyphemus. • DMTA revealed Limulus has a stronger structure with a stepper glass transition. • DSC measurements exhibited a much larger water holding capacity in Antipathes. • X-ray diffraction analysis shows a higher crystallinity index in Limulus • FTIR showed α-chitin structures and high temperature C–N groups prevalence. - ABSTRACT: Thermomechanical and structural properties of two marine species exoskeletons, Antipathes caribbeana (black coral) and Limulus polyphemus (xiphosure), were studied using dynamic mechanical thermal analysis (DMTA), differential scanning calorimetry (DSC), and thermogravimetric analysis (TGA). DMTA curves indicate the viscoelastic behavior and glass transition around 255 °C, black coral presented a second transition (175 °C) associated to the acetamide group attached to the α-chitin chain. DSC measurements showed a endothermic peak around 100 °C, with enthalpies of 4.02 and 118.04 J/g, indicating strong differences between exoskeletons respect to their water holding capacity and strength water–polymer interaction. A comparative analysis involving DSC and X-ray diffraction showed that lower values ΔH in xiphosure correspond to a material with a higher crystallinity (30), in contrast black coral exhibits higher values ΔH and a lower crystallinity (19). FTIR confirmed α-chitin based structure, at higher temperature diminishes the amide bands and a new one appears, related to C–N groups.

  19. Silver complexes of 1,2,4-triazole derived N-heterocyclic carbenes: Synthesis, structure and reactivity studies

    Indian Academy of Sciences (India)

    Chandrakanta Dash; Mobin M Shaikh; Prasenjit Ghosh

    2011-03-01

    Two silver(I) complexes {[1-R-4-(-t4-butylacetamido)-1,2,4-triazol-5-ylidene]2Ag}+ Cl− [R = Et (1b), -Pr (2b)] of /-functionalized N-heterocyclic carbenes derived from 1,2,4-triazoles are reported. The silver complexes, 1b and 2b, have been synthesized from the reaction of the /-functionalized triazolium chloride salts namely, 1-R-4-(N-t-butylacetamido)-1,2,4-triazolium chloride [R = Et (1a), -Pr (2a)] by treatment with Ag2O in 53-56% yield. The 1,2,4-triazolium chloride salts 1a and 2a were prepared by the alkylation reaction of 1-R-1,2,4-triazole (R = Et, -Pr) with --butyl-2-chloro acetamide in 47-63% yield. The molecular structures of the silver(I) complexes, 1b and 2b, have been determined by X-ray diffraction studies. The density functional theory studies on the silver 1b and 2b complexes suggest that the 1,2,4-triazole derived N-heterocyclic carbenes to be strong −donating ligands similar to the now much recognized imidazolebased N-heterocyclic carbenes. The reactivity studies with (SMe2)AuCl and (SMe2)CuBr indicated the silver complexes, 1b and 2b, to be good transmetallating agents.

  20. Ani9, A Novel Potent Small-Molecule ANO1 Inhibitor with Negligible Effect on ANO2.

    Directory of Open Access Journals (Sweden)

    Yohan Seo

    Full Text Available Anoctamin1 (ANO1/transmembrane protein 16A (TMEM16A, a calcium-activated chloride channel (CaCC, is involved in many physiological functions such as fluid secretion, smooth muscle contraction, nociception and cancer progression. To date, only a few ANO1 inhibitors have been described, and these have low potency and selectivity for ANO1. Here, we performed a high-throughput screening to identify highly potent and selective small molecule inhibitors of ANO1. Three novel ANO1 inhibitors were discovered from screening of 54,400 synthetic small molecules, and they were found to fully block ANO1 channel activity with an IC50 < 3 μM. Electrophysiological analysis revealed that the most potent inhibitor, 2-(4-chloro-2-methylphenoxy-N-[(2-methoxyphenylmethylideneamino]-acetamide (Ani9, completely inhibited ANO1 chloride current with submicromolar potency. Notably, unlike previous small-molecule ANO1 inhibitors identified to date, Ani9 displayed high selectivity for ANO1 as compared to ANO2, which shares a high amino acid homology to ANO1. In addition, Ani9 did not affect the intracellular calcium signaling and CFTR chloride channel activity. Our results suggest that Ani9 may be a useful pharmacological tool for studying ANO1 and a potential development candidate for drug therapy of cancer, hypertension, pain, diarrhea and asthma.

  1. (Acetonitrile{2-[bis(pyridin-2-ylmethyl-κ2Namino-κN]-N-(2,6-dimethylphenylacetamide-κO}(perchlorato-κOzinc (acetonitrile{2-[bis(pyridin-2-ylmethyl-κ2Namino-κN]-N-(2,6-dimethylphenylacetamide-κO}zinc tris(perchlorate

    Directory of Open Access Journals (Sweden)

    Ove Alexander Høgmoen Åstrand

    2013-02-01

    Full Text Available In the title salt, [Zn(C22H24N4O(CH3CN][Zn(ClO4(C22H24N4O(CH3CN](ClO43, two differently coordinated zinc cations occur. In the first complex, the metal ion is coordinated by the N,N′,N′′,O-tetradentate acetamide ligand and an acetonitrile N atom, generating an approximate trigonal–bipyramidal coordination geometry, with the O atom in an equatorial site and the acetonitrile N atom in an axial site. In the second complex ion, a perchlorate ion is also bonded to the zinc ion, generating a distorted trans-ZnO2N4 octahedron. Of the uncoordinating perchlorate ions, one lies on a crystallographic twofold axis and one lies close to a twofold axis and has a site occupancy of 0.5. N—H...O and N—H...(O,O hydrogen bonds are observed in the crystal. Disordered solvent molecules occupy about 11% of the unit-cell volume; their contribution to the scattering was removed with the SQUEEZE routine of the PLATON program [Spek (2009. Acta Cryst. D65, 148–155.].

  2. Composition and mechanisms analysis of aromatic telechelic oligomers by mass spectroscopy; Analyse de la composition et de mecanismes de polymerisation d`oligomeres telecheliques aromatiques par spectrometrie de masse

    Energy Technology Data Exchange (ETDEWEB)

    Damerval, V.

    1997-10-22

    The aim of this work was to apply mass spectrometry, on the one hand to the characterization of telechelic oligo-imides with oxazoline and lactane end-caps and, on the other hand to the determination of the thermal reticulation mechanism of nadimides. First bis-oxazoline and buslactane end-capped, oligomers used to form blocks copolymers were studied by liquid secondary ion mass spectroscopy (LSIMS) and Matrix-assisted laser desorption ionization time of flight spectroscopy (MALDI-TOF). An acetamide end-cap by-product was detected. Then the analysis was modified to avoid the formation of this by-product which was unable to copolymerize. Secondly, to circumvent the experimental difficulties related to crosslinked networks, the study of the thermal polymerization of nadimides was performed ones (LSIMS, electroscopy, MALDI-TOF) led to the determination of the polynadimide structure. Thanks to MS/MS studies the nature of the linkages and the structure of the end-caps were established. Finally, this work evidenced the opportunity to use mass spectrometry to analyze synthetic polymers. (author) 222 refs.

  3. Biodegradation and detoxification of textile dye Disperse Red 54 by Brevibacillus laterosporus and determination of its metabolic fate.

    Science.gov (United States)

    Kurade, Mayur B; Waghmode, Tatoba R; Khandare, Rahul V; Jeon, Byong-Hun; Govindwar, Sanjay P

    2016-04-01

    Bioremediation is one of the milestones achieved by the biotechnological innovations. It is generating superior results in waste management such as removal of textile dyes, which are considered xenobiotic compounds and recalcitrant to biodegradation. In the present bioremedial approach, Brevibacillus laterosporus was used as an effective microbial tool to decolorize disperse dye Disperse Red 54 (DR54). Under optimized conditions (pH 7, 40°C), B. laterosporus led to 100% decolorization of DR54 (at 50 mg L(-1)) within 48 h. Yeast extract and peptone, supplemented in medium enhanced the decolorization efficiency of the bacterium. During the decolorization process, activities of enzymes responsible for decolorization, such as tyrosinase, veratryl alcohol oxidase and NADH--DCIP reductase were induced by 1.32-, 1.51- and 4.37-fold, respectively. The completely different chromatographic/spectroscopic spectrum of metabolites obtained after decolorization confirmed the biodegradation of DR54 as showed by High pressure liquid chromatography, High pressure thin layer chromatography and Fourier transform infrared spectroscopy. Gas chromatography-Mass spectroscopy studies suggested the parent dye was biodegraded into simple final product, N-(1λ(3)-chlorinin-2-yl)acetamide. Phytotoxicity study suggested that the metabolites obtained after biodegradation of DR54 were non-toxic as compared to the untreated dye signifying the detoxification of the DR54 by B. laterosporus.

  4. Experimental studies on heat and mass transfer performance of a coiled tube absorber for R134a-DMAC based absorption cooling system

    Energy Technology Data Exchange (ETDEWEB)

    Mohideen, S.T. [Institute of Road and Transport Technology, Erode, Tamil Nadu (India); Renganarayanan, S. [Institute for Energy Studies, Anna University, Chennai, Tamil Nadu (India)

    2008-11-15

    Absorber is an important component in vapor absorption refrigeration system and its performance has greater influence in overall efficiency of absorption machines. Falling film heat and mass transfer in an absorber is greatly influenced by fluid properties, geometry of heat exchanger and its operating parameters. This paper presents on the results of experimental studies on the heat and mass transfer characteristics of a coiled tube falling film absorber, using 1,1,1,2-Tetrafluroethane(R-134a) and N-N Dimethyl Acetamide (DMAC) as working fluids. The effects of film Reynolds number, inlet solution temperature and cooling water temperature on absorber heat load, over all heat transfer coefficient and mass of refrigerant absorbed are presented and discussed. Normalized solution and coolant temperature profiles and refrigerant mass absorbed along the height of absorber are also observed from the experimental results. The optimum over all heat transfer coefficient for R-134a-DMAC solution found to be 726 W/m{sup 2}K for a film Reynolds number of 350. The R-134a vapour absorption rate is maximum in the normalized coil height of 0.6 to 1. (orig.)

  5. In vitro determination of carcinogenicity of sixty-four compounds using a bovine papillomavirus DNA-carrying C3H/10T(1/2) cell line.

    Science.gov (United States)

    Kowalski, L A; Laitinen, A M; Mortazavi-Asl, B; Wee, R K; Erb, H E; Assi, K P; Madden, Z

    2000-01-01

    A new in vitro test for predicting rodent carcinogenicity is evaluated against a testing database of 64 chemicals including both genotoxic and nongenotoxic carcinogens and carcinogens that normally require addition of an S-9 microsomal fraction for detection in the bacterial mutagenicity assay. The assay uses focus formation in a stable, bovine papillomavirus type 1 (BPV-1) DNA carrying C3H/10T(1/2) mouse embryo fibroblast cell line (T1) that does not require transfection, infection with virus, isolation of primary cells from animals, or addition of a microsomal fraction. Of a total database of 64 compounds, 92% of the carcinogens, promoters, or noncarcinogens were correctly predicted. Based on previously reported results, the test of bacterial mutagenicity would have correctly predicted 58% of carcinogens, promoters or noncarcinogens and the Syrian hamster embryo test would have correctly predicted 87% of carcinogens, promoters, or noncarcinogens of this database. Of carcinogens that normally require addition of an S-9 fraction, T1 cells correctly predicted rodent carcinogenicity of polyaromatic hydrocarbons, aflatoxins, azo-compounds, nitrosamines, and hydrazine without the addition of an S-9 fraction. Of nongenotoxic carcinogens, T1 cells correctly predicted diethylstilbestroel, diethylhexylphthalate, acetamides, alkyl halides, ethyl carbamate, and phorbol ester tumour promoters.

  6. Synthesis, Characterization and Biological Activity of Some New S-Substituted Derivatives of 5-(2-Chlorophenyl)-1,3,4-Oxadiazol-2-Thiol

    International Nuclear Information System (INIS)

    Molecules with multi-functional groups are being synthesized to acquire more potent molecules. Two series of S-substituted derivatives of 5-(2-chlorophenyl)-1,3,4-Oxadiazol-2-thiol (4) were synthesized and also evaluated for their biological activities. The 2-chlorobenzoic acid (1) was stepped up to ethyl 2-chlorobenzoate (2), 2-chlorobenzohydrazide (3) and 5-(2-chlorophenyl)-1,3,4-Oxadiazol-2-thiol (4). The molecule 4 was made to react with N-substituted-2-bromoacetamide, 6a-f, to yield N-substituted-2-((5-(2-chlorophenyl)-1,3,4-Oxadiazol-2-yl)sulfanyl) acetamid, 7a-f. Simultaneously, the compound 4 was converted to 2-(5-(2-chlorophenyl)-1,3,4-Oxadiazol-2-ylthio)acetohydrazide (9) which on reaction with different aldehydes, 10a-g, resulted N'-substituted-2-(5-(2-chlorophenyl)-1,3,4-Oxadiazol-2 ylthio)acetohydrazid, 11a-g. The proposed structures of the molecules were supported by spectral analysis and the series 7a-f was found to be better antibacterial agents and lipoxygenase enzyme inhibitors as compared to 11a-g. (author)

  7. The response of Chlamydomonas reinhardtii to nitrogen deprivation: a systems biology analysis.

    Science.gov (United States)

    Park, Jeong-Jin; Wang, Hongxia; Gargouri, Mahmoud; Deshpande, Rahul R; Skepper, Jeremy N; Holguin, F Omar; Juergens, Matthew T; Shachar-Hill, Yair; Hicks, Leslie M; Gang, David R

    2015-02-01

    Drastic alteration in macronutrients causes large changes in gene expression in the photosynthetic unicellular alga Chlamydomonas reinhardtii. Preliminary data suggested that cells follow a biphasic response to this change hinging on the initiation of lipid accumulation, and we hypothesized that drastic repatterning of metabolism also followed this biphasic modality. To test this hypothesis, transcriptomic, proteomic, and metabolite changes that occur under nitrogen (N) deprivation were analyzed. Eight sampling times were selected covering the progressive slowing of growth and induction of oil synthesis between 4 and 6 h after N deprivation. Results of the combined, systems-level investigation indicated that C. reinhardtii cells sense and respond on a large scale within 30 min to a switch to N-deprived conditions turning on a largely gluconeogenic metabolic state, which then transitions to a glycolytic stage between 4 and 6 h after N depletion. This nitrogen-sensing system is transduced to carbon- and nitrogen-responsive pathways, leading to down-regulation of carbon assimilation and chlorophyll biosynthesis, and an increase in nitrogen metabolism and lipid biosynthesis. For example, the expression of nearly all the enzymes for assimilating nitrogen from ammonium, nitrate, nitrite, urea, formamide/acetamide, purines, pyrimidines, polyamines, amino acids and proteins increased significantly. Although arginine biosynthesis enzymes were also rapidly up-regulated, arginine pool size changes and isotopic labeling results indicated no increased flux through this pathway.

  8. Comparison of two screening bioassays, based on the frog sciatic nerve and yeast cells, for the assessment of herbicide toxicity.

    Science.gov (United States)

    Papaefthimiou, Chrisovalantis; Cabral, Maria de Guadalupe; Mixailidou, Christina; Viegas, Cristina A; Sá-Correia, Isabel; Theophilidis, George

    2004-05-01

    Two different test systems, one based on the isolated sciatic nerve of an amphibian and the other on a microbial eukaryote, were used for the assessment of herbicide toxicity. More specifically, we determined the deleterious effects of increasing concentrations of herbicides of different chemical classes (phenoxyacetic acids, triazines, and acetamides), and of 2,4-dichlorophenol (2,4-DCP), a degradation product of the herbicide 2,4-dichlorophenoxyacetic acid (2,4-D), on electrophysiological parameters and the vitality of the axons of the isolated sciatic nerve of the frog (Rana ridibunda) and on the growth curve of the yeast Saccharomyces cerevisiae based on microtiter plate susceptibility assays. The no-observed-effect-concentration (NOEC), defined as the maximum concentration of the tested compound that has no effect on these biological parameters, was estimated. In spite of the different methodological approaches and biological systems compared, the NOEC values were identical and correlated with the lipophilicity of the tested compounds. The relative toxicity established here, 2,4-DCP > alachlor, metolachlor > metribuzin > 2,4-D, 2-methyl-4-chlorophenoxyacetic acid (MCPA), correlates with the toxicity indexes reported in the literature for freshwater organisms. Based on these results, we suggest that the relatively simple, rapid, and low-cost test systems examined here may be of interest as alternative or complementary tests for toxicological assessment of herbicides. PMID:15180372

  9. On the temperature dependence of amide I frequencies of peptides in solution.

    Science.gov (United States)

    Amunson, Krista E; Kubelka, Jan

    2007-08-23

    The temperature dependence of the amide I vibrational frequencies of peptides in solution was investigated. In D2O, the amide I' bands of both an alpha-helical oligopeptide, the random-coil poly(L-lysine), and the simplest amide, N-methyl acetamide (NMA), exhibit linear frequency shifts of approximately 0.07 cm(-1)/degrees C with increasing temperature. Similar amide I frequency shifts are also observed for NMA in both polar (acetonitrile and DMSO) and nonpolar (1,4-dioxane) organic solvents, thus ruling out hydrogen-bonding strength as the cause of these effects. The experimental NMA amide I frequencies in the organic solvents can be accurately described by a simple theory based on the Onsager reaction field with temperature-dependent solvent dielectric properties and a solute molecular cavity. DFT-level calculations (BPW91/cc-pVDZ) for NMA with an Onsager reaction field confirm the significant contribution of the molecular cavity to the predicted amide I frequencies. Comparison of the computations to experimental data shows that the frequency-dependent response of the reaction field, taken into account by the index of refraction, is crucial for describing the amide I frequencies in polar solvents. The poor predictions of the model for the NMA amide I band in D2O might be due, in part, to the unknown temperature dependence of the refractive index of D2O in the mid-IR range, which was approximated by the available values in the visible region.

  10. Amidation reaction of eugenyl oxyacetate ethyl ester with 1,3 diaminopropane

    Science.gov (United States)

    Suryanti, V.; Wibowo, F. R.; Kusumaningsih, T.; Wibowo, A. H.; Khumaidah, S. A.; Wijayanti, L. A.

    2016-04-01

    Eugenol having various substituents on the aromatic ring (hydroxy, methoxy and allyl) are useful for starting material in synthesizing of its derivatives. Eugenol derivatives have shown wide future potential applications in many areas, especially as future drugs against many diseases. The aim of this work was to synthesize an amide of eugenol derivative. The starting material used was eugenol from clove oil and the reaction was conducted in 3 step reactions to give the final product. Firstly, eugenol was converted into eugenyl oxyacetate [2-(4-allyl-2-methoxyphenoxy) acetic acid] as a white crystal with 70.5% yield, which was then esterified with ethanol to have eugenyl oxyacetate ethyl ester [ethyl 2-(4-allyl-2-methoxyphenoxy) acetate] as brown liquid in 75.7%. The last step was the reaction between eugenyl oxyacetate ethyl ester and 1,3 diaminopropane to give 2-(4-allyl-2-methoxyphenoxy)-N-(3-aminopropyl) acetamide as a brown powder with 71.6% yield, where the amidation reaction was occurred.

  11. Thermodynamic and Acoustic Study on Molecular Interactions in Certain Binary Liquid Systems Involving Ethyl Benzoate

    Directory of Open Access Journals (Sweden)

    B. Nagarjun

    2013-01-01

    Full Text Available Speeds of sound and density for binary mixtures of ethyl benzoate (EB with N,N-dimethylformamide (NNDMF, N,N-dimethyl acetamide (NNDMAc, and N,N-dimethylaniline (NNDMA were measured as a function of mole fraction at temperatures 303.15, 308.15 K, 313.15 K, and 318.15 K and atmospheric pressure. From the experimental data, adiabatic compressibility (βad, intermolecular free length (Lf, and molar volume (V have been computed. The excess values of the above parameters were also evaluated and discussed in light of molecular interactions. Deviation in adiabatic compressibilities and excess intermolecular free length (LfE are found to be negative over the molefraction of ethyl benzoate indicating the presence of strong interactions between the molecules. The negative excess molar volume VE values are attributed to strong dipole-dipole interactions between unlike molecules in the mixtures. The binary data of Δβad, VE, and LfE were correlated as a function of molefraction by using the Redlich-Kister equation.

  12. Interfacial thermodynamics of water and six other liquid solvents.

    Science.gov (United States)

    Pascal, Tod A; Goddard, William A

    2014-06-01

    We examine the thermodynamics of the liquid-vapor interface by direct calculation of the surface entropy, enthalpy, and free energy from extensive molecular dynamics simulations using the two-phase thermodynamics (2PT) method. Results for water, acetonitrile, cyclohexane, dimethyl sulfoxide, hexanol, N-methyl acetamide, and toluene are presented. We validate our approach by predicting the interfacial surface tensions (IFT--excess surface free energy per unit area) in excellent agreement with the mechanical calculations using Kirkwood-Buff theory. Additionally, we evaluate the temperature dependence of the IFT of water as described by the TIP4P/2005, SPC/Ew, TIP3P, and mW classical water models. We find that the TIP4P/2005 and SPC/Ew water models do a reasonable job of describing the interfacial thermodynamics; however, the TIP3P and mW are quite poor. We find that the underprediction of the experimental IFT at 298 K by these water models results from understructured surface molecules whose binding energies are too weak. Finally, we performed depth profiles of the interfacial thermodynamics which revealed long tails that extend far into what would be considered bulk from standard Gibbs theory. In fact, we find a nonmonotonic interfacial free energy profile for water, a unique feature that could have important consequences for the absorption of ions and other small molecules.

  13. The Cytotoxic Constituents from Marine-derived Streptomyces 3320#

    Institute of Scientific and Technical Information of China (English)

    2006-01-01

    The present work studies the chemical constituents from marine-derived streptomyces 3320# and their antitumor activities. The n-BuOH extract of the ferment broth of 3320# was chromatographed on silica gel, Sephadex LH-20, ODS columns and HPLC to separate the compounds with antitoumor activities. Their structures were identified using IR, UV, NMR, MS spectroscopic techniques and compared with published data. The antitumor activities of the isolates were assayed using SRB method and flow cytometry assay, accompanied with the morphological observation of the cells under light microscope against mammalian tsFT210 cells. Ten compounds, cyclo-(Ala-Leu) 1, cyclo-(Ala-Ile) 2, cyclo-(Ala-Val) 3, cyclo-(Phe- Pro) 4, cyclo-(Phe-Gly) 5, cyclo-(Leu-Pro) 6, 1-methyl-1, 2, 3, 4-tetrahydro-β-carboline-3-carboxylic acid 7, N-(4-hydroxyphenethyl) acetamide 8, 4-methyoxy-1-(2-hydroxy) ethylbenzene 9 and uridine 10, were isolated from the ferment broth of streptomyces 3320#. Among them, compounds 6, 7, 8 and 10 showed potent cytotoxicity against the tsFT210 cell with the IC50 values of 3 . 6, 7 . 2, 5 . 2 and 1 . 6 mmol L - 1, respectively. Compounds 8, 10 also exhibited apoptosis inducing activity under 2 . 0 mmol L - 1. Compounds 6, 7, 8 and 10 are the principle bioactive constituents responsible for the antitumor activities of marine streptomyces 3320# . Compound 7 was isolated from this species for the first time.

  14. GC-MS analysis of bioactive compounds in the methanol extract of Clerodendrum viscosum leaves

    Directory of Open Access Journals (Sweden)

    Pritipadma Panda

    2015-01-01

    Full Text Available Background: Clerodendrum viscosum is commonly found in India and Bangladesh. Previously, various parts of this plant were reported for treatment of different types of diseases and there was no report on GC-Ms analysis. Objective: To analyze and characterize the phytochemical compounds of methanol extract of Clerodendrum viscosum using GC-MS. Materials and Methods: The preliminary phytochemical screening of methanol extract was carried out according to standard procedures described in WHO guidelines. Various bioactive compounds of the extract were determined by GC-MS technique. Results: The presence of steroids, triterpenoids, alkaloids, saponins, flavonoids, tannins and carbohydrate was found on phytochemical screening of methanol extract of the leaves. The GC-MS analysis showed 16 peaks of different phytoconstituents namely acetamide,N,N-carbonylbis-, 4-Pyranone,2,3-dihydro-, alpha-D-Galactofuranoside, methyl 2,3,5,6-tetra-O-methyl-, Glycerin, Xylitol, N,N-Dimethylglycine, 4H-Pyran-4-one,2,3-dihydro-3, 5-dihydroxy-6-methyl-, Benzofuran,2,3-dihydro-, 5-Hydroxymethylfurfural, 2(1HPyrimidinone,1-methyl-, 2,4-Dihydroxy-5,6-dimethylpyrimidine, 3-Deoxy-d-mannoic lactone, 1,3-Methylene-d-arabitol, Orcinol, n-Hexadecanoic acid and Phenol,4,4′-(1-methyl ethylidene bis etc. Conclusion: The bioactive compounds present in the methanol extract of Clerodendrum viscosum suggest the application of this extract for the treatment of various diseases by the aborigine tribes.

  15. Effects of mercaptans and disulfides on photochemical and high energy radiation induced reactions. Progress report, November 1, 1974--October 31, 1975

    International Nuclear Information System (INIS)

    A chain reaction may be formulated at alkaline pH in terms of e-/sub aq/ acting as a source of -OH as a reactant and H. regenerating e-/sub aq/. This may account for radiolytic conversion of CO to formate with high G. 60Co γ-radiolysis of alkaline aqueous acetonitrile and acetamide gave no evidence of a chain; extensive hydrolysis of methyl acetate is now attributed to non-radiolytic, normal hydrolysis. Aromatic mercaptans are found to retard photoreduction of a benzophenone by aliphatic amines, largely by hydrogen atom-transfer repair reactions. Aliphatic mercaptans accelerate photoreduction, apparently by affecting the reduction to quenching ratio in the intermediate charge-transfer complex. In photoreduction of a benzophenone by 2,3-butylene glycol at pH 3, the glycol is converted, not to 3-hydroxy-2-butanone, but to 2-butanone, and about 4 molecules of this are formed per molecule of ketone reduced. A short chain appears to be established. Mercaptan appears to accelerate the reduction of the ketone and retard the formation of 2-butanone

  16. Deformation micromechanics of all-cellulose nanocomposites: comparing matrix and reinforcing components.

    Science.gov (United States)

    Pullawan, Tanittha; Wilkinson, Arthur N; Zhang, Lina N; Eichhorn, Stephen J

    2014-01-16

    All-cellulose nanocomposites, comprising two different forms of cellulose nanowhiskers dispersed in two different matrix systems, are produced. Acid hydrolysis of both tunicate (T-CNWs) and cotton cellulose (CNWs) is carried out to produce the nanowhiskers. These nanowhiskers are then dispersed in a cellulose matrix material, produced using two dissolution methods; namely lithium chloride/N,N-dimethyl acetamide (LiCl/DMAc) and sodium hydroxide/urea (NaOH/urea). Crystallinity of both nanocomposite systems increases with the addition of nanowhiskers up to a volume fraction of 15 v/v%, after which a plateau is reached. Stress-transfer mechanisms, between the matrix and the nanowhiskers in both of these nanocomposites are reported. This is achieved by following both the mechanical deformation of the materials, and by following the molecular deformation of both the nanowhiskers and matrix phases using Raman spectroscopy. In order to carry out the latter of these analyses, two spectral peaks are used which correspond to different crystal allomorphs; cellulose-I for the nanowhiskers and cellulose-II for the matrix. It is shown that composites comprising a LiCl/DMAc based matrix perform better than NaOH/urea based systems, the T-CNWs provide better reinforcement than CNWs and that an optimum loading of nanowhiskers (at 15 v/v%) is required to obtain maximum tensile strength and modulus.

  17. Synthesis and radioiodination of di-iodo-Evan's blue via isotopic exchange reaction in the molten state and evaluation of the kinetics

    Energy Technology Data Exchange (ETDEWEB)

    El-Azony, K.M. [Research Center Juelich (Germany). Inst. of Nuclear Chemistry]|[Hot Lab. Center, Cairo (Egypt). Radioactive Isotopes and Generators Dept.; Bier, D.; Coenen, H.H. [Research Center Juelich (Germany). Inst. of Nuclear Chemistry

    2004-07-01

    Many aryl halides were synthesized from aryl amines such as iodo-trypan, iodo-methylene blue and iodo-toluidine. Methylene blue and toludine blue are phenothiazinium dyes and were used to localize parathyroid glands visually during surgery. Radioiodination of these compounds by using iodine-123 analogues for scintgraphic localization of parathyroids was reported. Radiolabelled dyes administered may also localize in tumor tissues. Evan's blue dye was used to study altered sarcolemmal permeability in dystrophic muscle fibers, and in animals to study muscular dystrophy. In this work Diiodo-Evan's blue was synthesized via Sandmeyer reaction and characterized by mass spectrum analysis. A procedure for labelling DIEB with Na{sup 131}I via isotopic exchange in molten medium was developed. The labelling conditions studied for the isotopic exchange of {sup 131}I-for-I in DIEB included the effect of temperature and solvents (melt of acetamide, benzoic and pivalic acid). Kinetic studies were performed to obtain [{sup 131}I] DIEB with more reliable reaction conditions. Quality control for the final product ([{sup 131}I] DIEB) was performed by HPLC. (orig.)

  18. Organosilicon-Containing Thiazole Derivatives as Potential Lipoxygenase Inhibitors and Anti-Inflammatory Agents

    Directory of Open Access Journals (Sweden)

    Athina Geronikaki

    2007-07-01

    Full Text Available A number of trimethylsiloxyalkyl and trialkylsilylalkyl thiazole derivatives have been evaluated for their anti-inflammatory activity, lipoxygenase inhibiting properties, and cytotoxicity. The investigated compounds have been found to protect in vivo against carrageenin-induced edema, especially 3-(4-trimethylsiloxypiperidin-1-yl-N-(thiazol-2-yl-propionamide (21 and 2-amino-3-(γ-trimethylsilylpropylthiazolium iodide (22, which exhibited good anti-inflammatory activity: 57.2% CPE inhibition in dose of 0.2 mmol/kg for compound 21 and 55.0% in dose of 0.01 mmol/kg for compound 22. All the compounds tested inhibited soybean lipoxygenase activity. 2-(4-Trimethylsilyloxypiperidin-1-yl-N-[4-(p-methoxyphenyl-thiazol-2-yl]-acetamide (19 was the most potent displaying inhibition against lipoxygenase (ID50=0.01 mmol. It also possessed moderate cytotoxic effect (LC50=13 μg/mL, 3×10−8 mmol/mL concerning MG-22A cell lines.

  19. Solubility of β-cyclodextrin in different mixed solvents

    Institute of Scientific and Technical Information of China (English)

    Yu Yong; Li Jiguang; Sun Yan; Liang Qianqing; Peng Xiaoming; Liu Yansheng; Hu Yufeng

    2008-01-01

    The solubility of β-cyclodextrin(β-CD)in ionic liquid/N,N-dimethyl-acetamide(IL/DMAC)mixed solvent and in LiCl/DMAC mixed solvent was investigated at 323.15 K and 353.15 K.The results showed that the solubility of β-CD in IL/DMAC system increased with increasing temperature,but decreased in LiCl/DMAC system.β-CD had the highest solubility in IL/DMAC system with[Cl]- or[Br]- anions.The solubility of β-CD in LiCl/DMAC system was lower than that in IL/DMAC system with [Cl]- or[Br]- anions but higher than that in IL/DMAC system with weak-coordinated anions(e.g[BF4]- or[PF6]-).The effects of substituent groups(benzyl and butyl)of cation and the structure of cations on β-cyclodextrin solubility were also investigated.

  20. Amide bond cleavage initiated by coordination with transition metal ions and tuned by an auxiliary ligand.

    Science.gov (United States)

    Yang, Yongpo; Lu, Chunxin; Wang, Hailong; Liu, Xiaoming

    2016-06-21

    The reaction of ligand , N,N-bis(pyridin-2-ylmethyl)acetamide, with five transition metal salts, FeCl3·6H2O, CuCl2·2H2O, Cu(ClO4)2·6H2O, ZnCl2 and K2PtCl4/KI, produced five metal complexes, [(μ-O)(FeClL')(FeCl3)] (), [CuLCl2] (), [CuBPA(ClO4)(CHCN)] ClO4 (), [ZnLCl2] () and [PtLI2] (), where = 1-(2,4,5-tri(pyridin-2-yl)-3-(pyridin-2-ylmethyl)imidazolidin-1-yl)ethanone which formed in situ, and BPA = bis(pyridin-2-ylmethyl)amine. The ligand and complexes were characterized by a variety of spectroscopic techniques including X-ray single crystal diffraction where applicable. Depending on the metal ion and auxiliary ligand of the complex, the acetyl group of the ligand could be either intact or cleaved. When ferric chloride hexahydrate was used, the deacetylation proceeded even further and a novel heterocyclic compound () was formed in situ. A possible mechanism was proposed for the formation of the heterocyclic compound found in complex . Our results indicate that to cleave effectively an amide bond, it is essential for a metal centre to bind to the amide bond and the metal centre is of sufficient Lewis acidity.

  1. Yellow nutsedge (Cyperus esculentus L.) control with herbicides: the role of tuberization

    International Nuclear Information System (INIS)

    Trials were carried out under greenhouse, growth chamber, laboratory, outdoor pot, and field conditions to characterize stages of yellow nutsedge tuberization and to investigate the influence of herbicides. The effects of herbicides on tuberization and phytotoxicity at several growth stages, as well as on sprouting, growth characteristics, and survival of new tubers were determined. Tuberization was a continuous process, but was modulated by plant age and environmental conditions. The growth stage that included the time of first tuber initiation was the best for applying glyphosate [N-(phosphonomethyl)glycine] and oxyfluorfen [2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluromethyl)benzene]. Plant-age and length of period after spraying influenced glyphosate and oxyfluorfen absorption and translocation. Addition of unlabelled oxyfluorfen as a tank mixture can glyphosate increased absorption of 14C-glyphosate to 27% after 1 day and 46% after 8 days and increased translocation into other plant parts. Timing of postemergence herbicide applications relative to tuberization is crucial for overall control of yellow nutsedge. When soil applied herbicides were compared in the field, consecutive applications of dichlobenil (2,6-dichlorobenzonitrile) and metolachlor [2-chloro-N-(2-ethyl-6-methylphenyl)-N-(2-methoxy-1-methylethyl)acetamide] for two years provided the best control of nutsedge

  2. Characterization and differentiation of high energy amine peroxides by direct analysis in real time TOF/MS

    Science.gov (United States)

    Peña-Quevedo, Alvaro J.; Cody, Robert; Mina-Camilde, Nairmen; Ramos, Mildred; Hernández-Rivera, Samuel P.

    2007-04-01

    Characterization of hexamethelene triperoxide diamine (HMTD), tetramethylene diperoxide dicarbamide (TMDD) and tetramethylene diperoxide acetamide (TMDA) has been carried out using Direct Analysis in Real Time/Time of Flight Mass Spectrometry (DART-TOF/MS). The study also centered in the detection of their precursors such as hexamine and formaldehyde. Analysis of the compounds by GC-MS was also conducted. HMTD shows a clear peak at 209 m/z that allowed its detection in standard solutions and lab made standards. TATP samples with deuterium enrichment are being analyzed to compare results that could differentiate from HMTD and similar substances. All samples were characterized by Raman and FT-IR to confirm the DART results. Some of the vibrations observed were in the ν(O-O), ν(N-C), ν(N-H), ν(C-O), δ(CH 3-C) and δ(C-O). Development methodology for trace detection was compared with GC/MS and HPLC-MS results previously presented for HMTD and TATP.

  3. Synthesis and applications of chitosan mercaptanes as heavy metal retention agent.

    Science.gov (United States)

    Cárdenas, G; Orlando, P; Edelio, T

    2001-01-10

    Chitosan, poly-beta(1-->4)-2 amino-2-deoxy-D-Glucopyranose is a biopolymer obtained by extensive deacetylation of chitin [poly-beta(1-->4)-2-acetamide-2-deoxy-D-Glucopyranose], main constituent of crustacean shells. The present study was carried out using crab shells from nylon shrimps (Heterocarpus reedi). Despite the abundance of raw material in our environment, little work has been published in this field using derivatives. The main goal of this work is to develop a good method to prepare chitosan mercaptanes derivatives using mercaptoacetic acid and 1-chloro-2,3-epoxy propane propionic acid. The evaluation of the retention capacities using several concentrations of copper and mercury solutions with concentrations ranging from 10 to 104 ppm at pH 2.5 and 4.5 are tested. A comparison of the absorption isotherms with Langmuir isotherms is also reported. Full characterization of the derivatives was carried out using FTIR, elemental analysis and TGA. The morphology of chitosan and derivatives is compared before and after treating polymers with mercury and copper ions.

  4. Gas Permeability and Selectivity of Synthesized Diethanol Amine-Polysulfone/Polyvinylacetate Blend Membranes

    Directory of Open Access Journals (Sweden)

    Asim Mushtaq

    2014-08-01

    Full Text Available The control of anthropogenic carbon dioxide release is one of the most challenging environmental problem faced by developing countries, as the interfering of atmospheric carbon dioxide level and climate revolutionize. An rising technology is the membrane gas separation, which is more dense, energy efficient and possibly more economical than past technologies, such as solvent absorption. Amine has a greater efficiency for removal of carbon dioxide. The blending technique not only provides improved chemical and thermal stability but is also efficient enough to improve the perm-selective properties with economical viability. In this study, research will be carried out to study the gas permeability behavior of glassy Polysulfone and Polyvinyl acetate rubbery polymeric blend membranes with diethanol amine. Polymeric amine blend membranes with different blending ratios were prepared in dimethyl acetamide solvent, flat sheet membrane were developed with enhance properties. We were studied PSU/PVAc blend with DEA amine using a gas permeability application for CO2 and CH4 at different feed pressures.

  5. Advanced Development and Characterization of DEA Amine-Polysulfone/Polyvinylacetate Blend Membranes

    Directory of Open Access Journals (Sweden)

    Asim Mushtaq

    2014-09-01

    Full Text Available Membrane technology effectively separates CO2 from CH4 and has been practiced for many years but requires membranes with high selectivity and permeability. Different approaches are employed to improve membrane performance and it is soon possible to develop a blended polymeric membrane that separates high pressure gas streams at the point of processing pressure. However, glassy polymers suffer a lack of permeability causing their performance to drop as an upper bound trade-off but highly selective and rubbery polymers have high permeability with low selectivity. As an amine solution is capable of purifying naturally acidic gas, blending glassy, rubbery polymers with amines-specifically, polysulfone and polyvinyl acetate with diethanol amine in dimethyl acetamide as solvent-we developed flat sheet membranes with desirable properties. As it is now possible to acquire amine-polymer blends with more desirable properties by mixing with a miscible polymer, it is essential to observe factors that affect the polymer's miscibility with amines. Hence, we also analyzed the effects of blend ratios on different properties. Blended membranes of different ratios were synthesized and their functional groups were characterized by Fourier Transformed Infra-Red spectroscopy (FTIR. We then employed Thermal Gravimetric Analysis (TGA to describe weight loss and Field Emission Scanning Electron Microscopy (FESEM to determine respective morphologies.

  6. Confirming anthropogenic influences on the major organic and inorganic constituents of rainwater in an urban area

    Directory of Open Access Journals (Sweden)

    K. Chon

    2015-06-01

    Full Text Available The chemical composition and organic compounds of rainwater were investigated from June to December 2012 at Gwangju in Korea. The volume weighted mean of pH ranged from 3.83 to 8.90 with an average of 5.78. 50 % of rainwater samples had pH values below 5.6. The volume-weighted mean concentration (VWMC of major ions followed the order: Cl− > SO42− > NH4+ > Na+ > NO3− > Ca2+ > Mg2+ > K+. The VWMC of trace metals decreased in the order as follows Zn > Al > Fe > Mn > Pb > Cu > Ni > Cd > Cr. The VWMCs of major ions and trace metals were higher in winter than in summer. The high enrichment factors indicate that Zn, Pb, Cu, and Cd originated predominantly from anthropogenic sources. Factor analysis (principal component analysis indicates the influence of anthropogenic pollutants, sea salt, and crustal materials on the chemical compositions of rainwater. Benzoic acids, 1H-Isoindole-1,3(2H-dione, phthalic anhydride, benzene, acetic acids, 1,2-benzenedicarboxylic acids, benzonitrile, acetaldehyde, and acetamide were the most prominent pyrolysis fragments for rainwater organic compounds identified by pyrolysis gas chromatography/mass spectrometry (Py-GC/MS. The results indicate that anthropogenic sources are the most important factors affecting the organic composition of rainwater in urban area.

  7. In silico modification of oseltamivir as neuraminidase inhibitor of influenza A virus subtype H1N1

    Institute of Scientific and Technical Information of China (English)

    Usman Sumo Friend Tambunan; Rizky Archintya Rachmania; Arli Aditya Parikesit

    2015-01-01

    This research focused on the modification of the functional groups of oseltamivir as neuraminidase inhibitor against influenza A virus subtype H1N1.Interactions of three of the best ligands were evaluated in the hydrated state using molecular dynamics simulation at two different temperatures.The docking result showed that AD3BF2D ligand (N-[(1S,6R)-5-amino-5-{[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl) tetrahydrofuran-2-yl]oxy}-4-formylcyclohex-3-en-l-yl]acetamide-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylate) had better binding energy values than standard oseltamivir.AD3BF2D had several interactions,including hydrogen bonds,with the residues in the catalytic site of neuraminidase as identified by molecular dynamics simulation.The results showed that AD3BF2D ligand can be used as a good candidate for neuraminidase inhibitor to cope with influenza A virus subtype H1N1.

  8. Structure and properties of PVDF membrane with PES-C addition via thermally induced phase separation process

    Science.gov (United States)

    Wu, Lishun; Sun, Junfen

    2014-12-01

    Polyvinylidene fluoride (PVDF) membrane and PVDF membrane with phenolphthalein polyethersulfone (PES-C) addition were prepared via thermally induced phase separation (TIPS) method by using diphenyl carbonate (DPC) and dimethyl acetamide (DMAc) as mixed diluents. The effects of coagulation temperature and pre-evaporation time on structure and properties of membranes were studied. The changes of sewage flux in MBR and the attenuation coefficient of sewage flux were investigated. The resistance distributions of PVDF and PVDF/PES-C membranes were compared by resistance analysis. Membrane composition and structure were characterized by ATR-FTIR, TGA, SEM and AFM. The foulant on membranes was analyzed by FTIR. The contact angle of PVDF/PES-C membrane was lower than that of PVDF membrane. A thinner skin layer and a porous cellular support layer formed in PVDF/PES-C membrane and resulted in a higher porosity and pure water flux. The pure water flux and porosity of PVDF/PES-C membrane increased with rising coagulation temperature and decreased with extending pre-evaporation time. The flux attenuation coefficient, the cake layer resistance and internal fouling resistance of PVDF/PES-C membrane in MBR were smaller than those of PVDF membrane in MBR. The FTIR spectrum of foulant on membrane indicated that the foulant on PVDF/PES-C membrane was mostly composed of protein and polysaccharide, while the foulant on pure PVDF membrane included biopolymer clusters besides protein and polysaccharide.

  9. The streptococcal flavoprotein NADH peroxidase: Purification, analysis of structural and redox properties, and identification of the active-site cysteinyl derivate

    International Nuclear Information System (INIS)

    The NADH peroxidase of Streptococcus faecalis 10C1, purified to homogeneity, was studied using a variety of structural and spectroscopic techniques. The cofactor content of the enzyme was established using standard techniques, including atomic absorption analyses for the metal content. The native and subunit molecular weights of the protein were obtained through a combination of analytical ultracentrifugation, sodium dodecyl sulfate-polyacrylamide gel electrophoresis, amino acid composition, and flavin content. Redox properties were studied by spectral titrations with substrates and/or chemical reductants. An essential oxidized cysteinyl derivative within the enzyme was identified through thio titrations of oxidized and reduced enzyme with 5,5'-dithiobis(2-nitrobenzoic acid), reductive alkylation of the enzyme with iodo[2-14C]acetamide, and performic acid oxidation of enzyme labelled metabolically with [35S]cysteine. Proteolytic digestion of radiolabelled enzyme followed by peptide purification by high performance liquid chromatography and automated Edman degradation yielded amino acid sequences of the cysteine-containing tryptic and chymotryptic peptides. Preliminary mass spectral analysis of the chymotryptic peptide was performed to probe the structure of the oxidized cysteinyl derivative

  10. Preparation and characterization of regenerated cellulose membranes from natural cotton fiber

    Directory of Open Access Journals (Sweden)

    Yanjuan CAO

    2015-06-01

    Full Text Available A series of organic solutions with different cellulose concentrations are prepared by dissolving natural cotton fibers in lithium chloride/dimethyl acetamide (LiCl/DMAC solvent system after the activation of cotton fibers. Under different coagulating bath, the regenerated cellulose membranes are formed in two kinds of coagulation baths, and two coating methods including high-speed spin technique (KW-4A spin coating machine and low-speed scraping (AFA-Ⅱ Film Applicator are selected in this paper. The macromolecular structure, mechanical properties, crystallinity, thermal stability and wetting property of the regenerated cellulose membrane are characterized by Scanning Electron Microscope(SEM, Fourier Transform Infrared Spectroscopy (FT-IR,X-ray diffraction (XRD, Thermogravimetric analysis (TG and contacting angle tester. The effects of mass fraction, coagulation bath type, membrane forming process on the regenerated membrane properties are investigated. Experimental results show that the performance of regenerated cellulose membrane is relatively excellent under the condition of using the KW-4A high-speed spin method, water coagulation bath, and when mass fraction of cellulose is 3.5%. The crystallinity of the regenerated cellulose membrane changes a lot compared with natural cotton fibers. The variation trend of thermal stability is similar with that of cotton fiber. But thermal stability is reduced to some degree, while the wetting ability is improved obviously.

  11. Indole-3-acetic acid in Fusarium graminearum: Identification of biosynthetic pathways and characterization of physiological effects.

    Science.gov (United States)

    Luo, Kun; Rocheleau, Hélène; Qi, Peng-Fei; Zheng, You-Liang; Zhao, Hui-Yan; Ouellet, Thérèse

    2016-09-01

    Fusarium graminearum is a devastating pathogenic fungus causing fusarium head blight (FHB) of wheat. This fungus can produce indole-3-acetic acid (IAA) and a very large amount of IAA accumulates in wheat head tissues during the first few days of infection by F. graminearum. Using liquid culture conditions, we have determined that F. graminearum can use tryptamine (TAM) and indole-3-acetonitrile (IAN) as biosynthetic intermediates to produce IAA. It is the first time that F. graminearum is shown to use the l-tryptophan-dependent TAM and IAN pathways rather than the indole-3-acetamide or indole-3-pyruvic acid pathways to produce IAA. Our experiments also showed that exogenous IAA was metabolized by F. graminearum. Exogenous IAA, TAM, and IAN inhibited mycelial growth; IAA and IAN also affected the hyphae branching pattern and delayed macroconidium germination. IAA and TAM had a small positive effect on the production of the mycotoxin 15-ADON while IAN inhibited its production. Our results showed that IAA and biosynthetic intermediates had a significant effect on F. graminearum physiology and suggested a new area of exploration for fungicidal compounds. PMID:27567719

  12. Synthesis of Some Novel Compounds of Saccharinyl Acetic Acid Containing Nucleus and Evaluation of Their Biological Activities as Antimicrobial

    Directory of Open Access Journals (Sweden)

    Magda H. Abdellattif

    2016-03-01

    Full Text Available A new series of Compounds of Saccharinyl Acetic acid Containing nucleus have been prepared via an improved synthetic procedure. Where saccharinyl moiety have been introduced to 4-benzylidine-2-methyl-1,3-oxazole-5-one in position 2 , compound (3 which has been reacted with nitrogen neucleophiles as hydrazine hydrate , phenyl haydrazine, aniline, p-toludine, m,p-aminobezoic acid to get compounds from (4-6. Also the reaction of compound (3 witharomatic substrate in presence of anhydrous AlCl3 (Friedel – Crafts reaction afforded acetamide derivative (7 via the elimination of arylidine group. Moreover saccharinyl acetic acid hydrazide (8 was refluxed in acetic anhydride to give benzisothiazole derivative (9, which reacted with carbon nuleophiles (Grignard reagent to afford compound (10. But when compound (9 reacted with PCl5/POCl3 it gave compound (11 which reacted with urea and thiourea to give compound (12(a, and b. Also the condensation of compound (9 with aromatic aldehyde gave compound (13. Structures of all synthesized compounds were elucidated from I.R., 1HNMR, mass-spectroscopy, and elemental analysis.

  13. Urea transport across urinary bladder and salt acclimation in toad (Bufo viridis).

    Science.gov (United States)

    Shpun, S; Katz, U

    1990-04-01

    The fluxes of urea across the urinary bladder of the toad Bufo viridis have been studied under conditions of acclimation to tap water or 500 mosM NaCl solution. The [14C]urea fluxes were measured simultaneously with [3H]inulin to test for nonspecific leakage. The fluxes are quite high (Ktrans = 75 x 10(-7) cm/s at 5 mmol/l urea) and are similar in either the mucosal-to-serosal or the opposite direction. "Summer" rates were five to six times higher than the "winter" rates. Antidiuretic hormone (ADH), theophylline, and forskolin increased the fluxes to variable degrees (two to five times), similar in the two acclimation conditions. Phloretin inhibited the urea fluxes by nearly 50%. 1,3-Dimethylurea and thiourea, but not acetamide, competed with the urea fluxes effectively. The fluxes of urea were not affected by the osmotic water flow, although both responded to ADH. It is concluded that urea transport across the urinary bladder of B. viridis is by facilitated diffusion through a specific pathway independent of water flux. The inhibitory effect of the structural analogues on the urea flux was affected by salt acclimation, whereas most other characteristics did not differ significantly at 5 mmol/l external urea under the two conditions of acclimation. PMID:2331031

  14. In vivo imaging of neuro-inflammation in the rodent brain with [11C]SSR180575, a novel indoleacetamide radioligand of the translocator protein (18 kDa)

    International Nuclear Information System (INIS)

    Purpose Neuro-inflammation is involved in neurological disorders through the activation of micro-glial cells. Imaging of neuro-inflammation with radioligands for the translocator protein (18 kDa) (TSPO) could prove to be an attractive bio-marker for disease diagnosis and therapeutic evaluation. The indoleacetamide-derived 7-chloro-N, N, 5- trimethyl-4-oxo-3-phenyl-3, 5-dihydro-4H-pyridazino[4, 5-b] indole-1-acetamide, SSR180575, is a selective high-affinity TSPO ligand in human and rodents with neuro-protective effects. Methods Here we report the radiolabelling of SSR180575 with 11C and in vitro and in vivo imaging in an acute model of neuro-inflammation in rats. Results The image contrast and the binding of [11C] SSR180575 are higher than that obtained with the isoquinoline- based TSPO radioligand, [11C]PK11195. Competition studies demonstrate that [11C]SSR180575 has high specific binding for the TSPO. Conclusion [11C]SSR180575 is the first PET radioligand for the TSPO based on an indoleacetamide scaffold designed for imaging neuro-inflammation in animal models and in the clinic. (authors)

  15. Inhibition of HIF-1{alpha} activity by BP-1 ameliorates adjuvant induced arthritis in rats

    Energy Technology Data Exchange (ETDEWEB)

    Shankar, J. [Department of Microbiology and Immunology, University of Illinois at Chicago, Chicago (United States); Thippegowda, P.B., E-mail: btprabha@uic.edu [Department of Pharmacology, (M/C 868), College of Medicine, University of Illinois at Chicago, 835 S. Wolcott Ave., Chicago, IL 60612 (United States); Kanum, S.A. [Department of Chemistry, Yuvaraj' s College, University of Mysore, Mysore (India)

    2009-09-18

    Rheumatoid arthritis (RA) is a chronic inflammatory, angiogenic disease. Inflamed synovitis is a hallmark of RA which is hypoxic in nature. Vascular endothelial growth factor (VEGF), one of the key regulators of angiogenesis, is overexpressed in the pathogenesis of RA. VEGF expression is regulated by hypoxia-inducible factor-1{alpha} (HIF-1{alpha}), a master regulator of homeostasis which plays a pivotal role in hypoxia-induced angiogenesis. In this study we show that synthetic benzophenone analogue, 2-benzoyl-phenoxy acetamide (BP-1) can act as a novel anti-arthritic agent in an experimental adjuvant induced arthritis (AIA) rat model by targeting VEGF and HIF-1{alpha}. BP-1 administered hypoxic endothelial cells and arthritic animals clearly showed down regulation of VEGF expression. Further, BP-1 inhibits nuclear translocation of HIF-1{alpha}, which in turn suppresses transcription of the VEGF gene. These results suggest a further possible clinical application of the BP-1 derivative as an anti-arthritic agent in association with conventional chemotherapeutic agents.

  16. In vivo imaging of neuroinflammation in the rodent brain with [{sup 11}C]SSR180575, a novel indoleacetamide radioligand of the translocator protein (18 kDa)

    Energy Technology Data Exchange (ETDEWEB)

    Chauveau, Fabien [CEA, DSV, IBM, Service Hospitalier Frederic Joliot, Orsay (France); Universite Paris Sud, INSERM U1023, Orsay (France); Universite Lyon 1, Creatis, CNRS UMR 5220, INSERM U630, INSA Lyon, Lyon (France); Boutin, Herve [CEA, DSV, IBM, Service Hospitalier Frederic Joliot, Orsay (France); Universite Paris Sud, INSERM U1023, Orsay (France); University of Manchester, Faculty of Life Sciences, Manchester (United Kingdom); Camp, Nadja van; Tavitian, Bertrand [CEA, DSV, IBM, Service Hospitalier Frederic Joliot, Orsay (France); Universite Paris Sud, INSERM U1023, Orsay (France); Thominiaux, Cyrille; Dolle, Frederic [CEA, DSV, IBM, Service Hospitalier Frederic Joliot, Orsay (France); Hantraye, Philippe [CEA, DSV, IBM, MIRCEN, Fontenay-aux-Roses (France); Rivron, Luc [Sanofi-Aventis, GMPK-Global Isotope Chemistry and Metabolite Synthesis Department (ICMS), Paris (France); Marguet, Frank; Castel, Marie-Noelle; Rooney, Thomas; Benavides, Jesus [Sanofi-Aventis, CNS Department, Paris (France)

    2011-03-15

    Neuroinflammation is involved in neurological disorders through the activation of microglial cells. Imaging of neuroinflammation with radioligands for the translocator protein (18 kDa) (TSPO) could prove to be an attractive biomarker for disease diagnosis and therapeutic evaluation. The indoleacetamide-derived 7-chloro-N,N,5-trimethyl-4-oxo-3-phenyl-3,5-dihydro-4H-pyridazino[4,5-b]indole-1-acetamide, SSR180575, is a selective high-affinity TSPO ligand in human and rodents with neuroprotective effects. Here we report the radiolabelling of SSR180575 with {sup 11}C and in vitro and in vivo imaging in an acute model of neuroinflammation in rats. The image contrast and the binding of [{sup 11}C]SSR180575 are higher than that obtained with the isoquinoline-based TSPO radioligand, [{sup 11}C]PK11195. Competition studies demonstrate that [{sup 11}C]SSR180575 has high specific binding for the TSPO. [{sup 11}C]SSR180575 is the first PET radioligand for the TSPO based on an indoleacetamide scaffold designed for imaging neuroinflammation in animal models and in the clinic. (orig.)

  17. The Effect of Electrolyte Additives upon the Lithium Kinetics of Li-Ion Cells Containing MCMB and LiNi(x)Co(1-x)O2 Electrodes and Exposed to High Temperatures

    Science.gov (United States)

    Smart, M. C.; Ratnakumar, B. V.; Gozdz, A. S.; Mani, S.

    2009-01-01

    With the intent of improving the performance of lithium-ion cells at high temperatures, we have investigated the use of a number of electrolyte additives in experimental MCMB- Li(x)Ni(y)Co(1-y)O2 cells, which were exposed to temperatures as high as 80 C. In the present work, we have evaluated the use of a number of additives, namely vinylene carbonate (VC), dimethyl acetamide (DMAc), and mono-fluoroethylene carbonate (FEC), in an electrolyte solution anticipated to perform well at warm temperature (i.e., 1.0M LiPF6 in EC+EMC (50:50 v/v %). In addition, we have explored the use of novel electrolyte additives, namely lithium oxalate and lithium tetraborate. In addition to determining the capacity and power losses at various temperatures sustained as a result of high temperature cycling (cycling performed at 60 and 80 C), the three-electrode MCMB-Li(x)Ni(y)Co(1-y)O2 cells (lithium reference) enabled us to study the impact of high temperature storage upon the solid electrolyte interphase (SEI) film characteristics on carbon anodes (MCMB-based materials), metal oxide cathodes, and the subsequent impact upon electrode kinetics.

  18. Use of Bacterial Indicators for Contamination in Drinking Water of Qom, Iran

    Science.gov (United States)

    Shamabadi, N.; Ebrahimi, M.

    This study is performed to investigate the bacterial contamination of the water resources and the pipeline networks of the city. Faecal coliforms (such as Escherichia coli (E. coli) as the most important indicator of water contamination), non-faecal coliforms and Pseudomonas aeruginosa (which have recently been introduced as a new indicator of water contamination) as well as the number of phototrophic bacteria are examined. Samples collected from all wells, a big reservoir supplying big part of the city=s water (called Khordad 15 Dam), main pipeline networks, settling and resting reservoirs and finally treated water consumed by people under a sterile condition. The results showed 25% of samples from main water resources of Qom city were contaminated with confirm but no contamination detected in treated water. 16.7% of were samples were contaminated with Pseudomonas aeruginosa after subculturing to Acetamid broth, but 11.8% of treated water samples confirmed to be contaminated with this bacterium in the second subculture. Although the results of this study demonstrated the potential threats of bacterial contamination (such as coliforms) in water resources, Qom=s fresh water is safe and water treatment facilities there work quietly efficient and remove all coliform contaminations. The appearance of Pseudomonas aeruginosa contamination in drinking water is a sign of pipeline network cracks and erosions which require new efforts to repair and renew them.

  19. Reversible hydration and aqueous exfoliation of the acetate-intercalated layered double hydroxide of Ni and Al: Observation of an ordered interstratified phase

    Energy Technology Data Exchange (ETDEWEB)

    Manohara, G.V. [Department of Chemistry, The Central College Campus, Bangalore University, Bangalore 560 001 (India); Vishnu Kamath, P., E-mail: vishnukamath8@hotmail.com [Department of Chemistry, The Central College Campus, Bangalore University, Bangalore 560 001 (India); Milius, Wolfgang [Department of Inorganic Chemistry I, University of Bayreuth, Bayreuth D-95440 (Germany)

    2012-12-15

    Acetate-intercalated layered double hydroxides (LDHs) of Ni and Al undergo reversible hydration in the solid state in response to the ambient humidity. The LDH with a high layer charge (0.33/formula unit) undergoes facile hydration in a single step, whereas the LDH with a lower layer charge (0.24/formula unit) exhibits an ordered interstratified intermediate, comprising the hydrated and dehydrated layers stacked alternatively. This phase, also known as the staged S-2 phase, coexists with the end members suggesting the existence of a solution-type equilibrium between the S-2 phase and the end members of the hydration cycle. These LDHs also undergo facile aqueous exfoliation into 2-5 nm-thick tactoids with a radial dimension of 0.2-0.5 {mu}m. - Graphical abstract: Schematic of the hydrated, dehydrated and interstratified phases observed during the hydration-dehydration of Ni/Al-CH{sub 3}COO LDH. Highlights: Black-Right-Pointing-Pointer Ni/Al-acetate LDHs were synthesized by HPFS method by hydrolysis of acetamide. Black-Right-Pointing-Pointer Intercalated acetate ion shows reversible hydration with variation in humidity. Black-Right-Pointing-Pointer An ordered interstratified phase was observed during hydration/dehydration cycle. Black-Right-Pointing-Pointer A solution type equilibrium is observed between hydration-dehydration phases. Black-Right-Pointing-Pointer These LDHs undergo facile aqueous exfoliation.

  20. 6-hydroxydopamine-induced Parkinson's disease-like degeneration generates acute microgliosis and astrogliosis in the nigrostriatal system but no bioluminescence imaging-detectable alteration in adult neurogenesis.

    Science.gov (United States)

    Fricke, Inga B; Viel, Thomas; Worlitzer, Maik M; Collmann, Franziska M; Vrachimis, Alexis; Faust, Andreas; Wachsmuth, Lydia; Faber, Cornelius; Dollé, Frédéric; Kuhlmann, Michael T; Schäfers, Klaus; Hermann, Sven; Schwamborn, Jens C; Jacobs, Andreas H

    2016-05-01

    Parkinson's disease is a slowly progressing neurodegenerative disorder caused by loss of dopaminergic neurons in the substantia nigra (SN), leading to severe impairment in motor and non-motor functions. Endogenous subventricular zone (SVZ) neural stem cells constantly give birth to new cells that might serve as a possible source for regeneration in the adult brain. However, neurodegeneration is accompanied by neuroinflammation and dopamine depletion, potentially compromising regeneration. We therefore employed in vivo imaging methods to study striatal deafferentation (N-ω-fluoropropyl-2β-carbomethoxy-3β-(4-[(123) I]iodophenyl)nortropane single photon emission computed tomography, DaTscan(™) ) and neuroinflammation in the SN and striatum (N,N-diethyl-2-(2-(4-(2-[(18) F]fluoroethoxy)phenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)acetamide positron emission tomography, [(18) F]DPA-714 PET) in the intranigral 6-hydroxydopamine Parkinson's disease mouse model. Additionally, we transduced cells in the SVZ with a lentivirus encoding firefly luciferase and followed migration of progenitor cells in the SVZ-olfactory bulb axis via bioluminescence imaging under disease and control conditions. We found that activation of microglia in the SN is an acute process accompanying the degeneration of dopaminergic cell bodies in the SN. Dopaminergic deafferentation of the striatum does not influence the generation of doublecortin-positive neuroblasts in the SVZ, but generates chronic astrogliosis in the nigrostriatal system. PMID:26950181

  1. Fine-tuning alkyne cycloadditions: Insights into photochemistry responsible for the double-strand DNA cleavage via structural perturbations in diaryl alkyne conjugates

    Directory of Open Access Journals (Sweden)

    Igor V. Alabugin

    2011-06-01

    Full Text Available Hybrid molecules combining photoactivated aryl acetylenes and a dicationic lysine moiety cause the most efficient double-strand (ds DNA cleavage known to date for a small molecule. In order to test the connection between the alkylating ability and the DNA-damaging properties of these compounds, we investigated the photoreactivity of three isomeric aryl–tetrafluoropyridinyl (TFP alkynes with amide substituents in different positions (o-, m-, and p- toward a model π-system. Reactions with 1,4-cyclohexadiene (1,4-CHD were used to probe the alkylating properties of the triplet excited states in these three isomers whilst Stern–Volmer quenching experiments were used to investigate the kinetics of photoinduced electron transfer (PET. The three analogous isomeric lysine conjugates cleaved DNA with different efficiencies (34, 15, and 0% of ds DNA cleavage for p-, m-, and o-substituted lysine conjugates, respectively consistent with the alkylating ability of the respective acetamides. The significant protecting effect of the hydroxyl radical and singlet oxygen scavengers to DNA cleavage was shown only with m-lysine conjugate. All three isomeric lysine conjugates inhibited human melanoma cell growth under photoactivation: The p-conjugate had the lowest CC50 (50% cell cytotoxicity value of 1.49 × 10−7 M.

  2. Effect of successive alkylation of N,N-dialkyl amides on the complexation behavior of uranium and thorium: solvent extraction, small angle neutron scattering, and computational studies.

    Science.gov (United States)

    Verma, Parveen Kumar; Pathak, Priyanath N; Kumari, Neelam; Sadhu, Biswajit; Sundararajan, Mahesh; Aswal, Vinod Kumar; Mohapatra, Prasanta Kumar

    2014-12-11

    The effect of successive alkylation of the Cα atom adjacent to the carbonyl group in N,N-dialkyl amides (i.e., di(2-ethylhexyl)acetamide (D2EHAA), di(2-ethylhexyl)propionamide (D2EHPRA), di(2-ethylhexyl)isobutyramide (D2EHIBA), and di(2-ethylhexyl)pivalamide (D2EHPVA)) on the extraction behavior of hexavalent uranium (U(VI)) and tetravalent thorium (Th(IV)) ions has been investigated. These studies show that the extraction of Th(IV) is significantly suppressed compared to that of U(VI) with increased branching at the Cα atom adjacent to the carbonyl group. Small angle neutron scattering (SANS) studies showed an increased aggregation tendency in the presence of nitric acid and metal ions. D2EHAA showed more aggregation compared to its branched homologues, which explains its capacity for higher extraction of metal ions. These experimental observations were further supported by density function theory calculations, which provided structural evidence of differential binding affinities of these extractants for uranyl cations. The complexation process is primarily controlled by steric and electronic effects. Quantum chemical calculations showed that local hardness and polarizability can be extremely useful inputs for designing novel extractants relevant to a nuclear fuel cycle.

  3. Orchid-associated bacteria produce indole-3-acetic acid, promote seed germination, and increase their microbial yield in response to exogenous auxin.

    Science.gov (United States)

    Tsavkelova, Elena A; Cherdyntseva, Tatiana A; Klimova, Svetlana Yu; Shestakov, Andrey I; Botina, Svetlana G; Netrusov, Alexander I

    2007-12-01

    Germination of orchid seeds is a complex process. In this paper we focus on interactions between the host-plant and its bacterial partners via indole-3-acetic acid (IAA). Originally isolated from the roots of the epiphytic orchid Dendrobium moschatum, the strains of Rhizobium, Microbacterium, Sphingomonas, and Mycobacterium genera were among the most active IAA producers. Addition of exogenous tryptophan significantly enhanced auxin formation both in mineral and complex media. The presence of IAA and indole-3-acetaldehyde was confirmed by HPLC. Indole-3-pyruvic and indole-3-lactic acids were also detected in supernatants of culture filtrates of Sphingomonas sp., Rhizobium sp., and Microbacterium sp., while indole-3-acetamide was identified only in Mycobacterium sp. Some concentration- and strain-dependent effects of exogenous IAA on bacterial development were also established. Treatment of the cultures with 10 and 100 microg/ml of auxin resulted in an increase in microbial yield. None of the investigated strains was able to utilize IAA as a source of carbon and energy. Furthermore, inoculation of D. moschatum seeds with Sphingomonas sp. and Mycobacterium sp. resulted in considerable enhancement of orchid seeds germination. This growth-promoting activity was observed in the absence of any plant growth stimulators or mycorrhizal fungi, usually required for orchid germination.

  4. [Discrimination of patients with Xiao-Chaihu Tang syndrome using 1H NMR metabonomics and partial least square analysis].

    Science.gov (United States)

    Xing, Jie; Yuan, Shu-chun; Sun, Hui-min; Fan, Ma-li; Li, Zhen-yu; Qin, Xue-mei

    2015-08-01

    1H NMR metabonomics approach was used to reveal the chemical difference of urine between patients with Xiao-Chaihu Tang syndrome (XCHTS) and healthy participants (HP). The partial least square method was used to establish a model to distinguish the patients with Xiao-Chaihu-Tang syndrome from the healthy controls. Thirty-four endogenous metabolites were identified in the 1H NMR spectrum, and orthogonal partial least squares discriminant analysis showed the urine of patients with Xiao-Chaihu Tang syndrome and healthy participants could be separated clearly. It is indicated that the metabolic profiling of patients with Xiao-Chaihu Tang syndrome was changed obviously. Fifteen metabolites were found by S-pot of OPLS-DA and VIP value. The contents of leucine, formic acid, glycine, hippuric acid and uracil increased in the urine of patients, while threonine, 2-hydroxyisobutyrate, acetamide, 2-oxoglutarate, citric acid, dimethylamine, malonic acid, betaine, trimethylamine oxide, phenylacetyl glycine, and uridine decreased. These metabolites involve the intestinal microbial balance, energy metabolism and amino acid metabolism pathways, which is related with the major symptom of Xiao-Chaihu Tang syndrome. The patients with Xiao-Chaihu Tang syndrome could be identified and predicted correctly using the established partial least squares model. This study could be served as the basis for the accurate diagnostic and reasonable administration of Xiao-Chaihu-Tang syndrome.

  5. Radiosynthesis, In Vivo Biological Evaluation, and Imaging of Brain Lesions with [123I]-CLINME, a New SPECT Tracer for the Translocator Protein

    Directory of Open Access Journals (Sweden)

    F. Mattner

    2015-01-01

    Full Text Available The high affinity translocator protein (TSPO ligand 6-chloro-2-(4′-iodophenyl-3-(N,N-methylethylimidazo[1,2-a]pyridine-3-acetamide (CLINME was radiolabelled with iodine-123 and assessed for its sensitivity for the TSPO in rodents. Moreover neuroinflammatory changes on a unilateral excitotoxic lesion rat model were detected using SPECT imaging. [123I]-CLINME was prepared in 70–80% radiochemical yield. The uptake of [123I]-CLINME was evaluated in rats by biodistribution, competition, and metabolite studies. The unilateral excitotoxic lesion was performed by injection of α-amino-3-hydroxy-5-methylisoxazole-4-propionic acid unilaterally into the striatum. The striatum lesion was confirmed and correlated with TSPO expression in astrocytes and activated microglia by immunohistochemistry and autoradiography. In vivo studies with [123I]-CLINME indicated a biodistribution pattern consistent with TPSO distribution and the competition studies with PK11195 and Ro 5-4864 showed that [123I]-CLINME is selective for this site. The metabolite study showed that the extractable radioactivity was unchanged [123I]-CLINME in organs which expresses TSPO. SPECT/CT imaging on the unilateral excitotoxic lesion indicated that the mean ratio uptake in striatum (lesion : nonlesion was 2.2. Moreover, TSPO changes observed by SPECT imaging were confirmed by immunofluorescence, immunochemistry, and autoradiography. These results indicated that [123I]-CLINME is a promising candidate for the quantification and visualization of TPSO expression in activated astroglia using SPECT.

  6. Transition metal cations extraction by ester and ketone derivatives of chromogenic azocalix[4]arenes.

    Science.gov (United States)

    Ak, Metin; Taban, Deniz; Deligöz, Hasalettin

    2008-06-15

    The molecule of azocalix[n]arene is a macrocyclic used effectively in the complexation of the heavy metal pollutants (like silver and mercury). In this work, our main aim is to prepare new chromogenic azocalix[n]arene molecules to elaborate an extractant with high extractant selectivity for metal ions able to detect this type of pollutant. The solvent extraction properties of four acetyls, four methyl ketones and four benzoyls derivatives from azocalix[4]arenes which were prepared by linking 4-ethyl, 4-n-butyl, 4-acetamid anilin and 2-aminothiazol to calix[4]arene through a diazo-coupling reaction, the alkaline earth (Sr2+) and the transition (Ag+, Hg2+, Co2+, Ni2+, Cu2+, Zn2+, Cd2+, Cr3+) metal cations have been determined by extraction studies with metal picrates. Both ketones are better extractants than esters, and show a strong preference for Ag+, while Cu2+ and Cr3+ are the most extracted cation with the esters. Both acetyl and benzoyl esters are good carriers for Ag+ and Hg2+.

  7. Free and bound aroma compounds characterization by GC-MS of Negroamaro wine as affected by soil management.

    Science.gov (United States)

    Toci, Aline T; Crupi, Pasquale; Gambacorta, Giuseppe; Dipalmo, Tiziana; Antonacci, Donato; Coletta, Antonio

    2012-09-01

    Negroamaro is an autochthonous wine grape variety of Southern Italy, which is becoming very important for the Italian wine market. The wine aroma is primary affected by the chemical composition of grapes, which can be influenced also by agronomic practices such as soil management. In this study, the free and bound aroma characterization was performed by gas chromatography-mass spectrometry analyses, and the influence of two soil managements (cover cropping and soil tillage) was evaluated. A total of 40 volatile compounds were observed in the wine samples. Alcohols (55.7 mg/L), fatty acids (7.0 mg/L) and esters (6.6 mg/L) were found as the main classes in Negroamaro wine. The results showed that the aroma composition of Negroamaro wine was positively affected by soil tillage probably because of the higher water stress (ψ(s)) recorded in the vines from this treatment. Indeed, among the free volatile compounds, higher contents of esters, carboxylic acids, alcohols, phenolics and acetamides together with lower contents of sulfurs compounds were found in soil tillage wine. Conversely, no difference was observed in glycoside volatile compounds.

  8. Preferential binding of growth inhibitory prostaglandins by the target protein of a carcinogen

    Energy Technology Data Exchange (ETDEWEB)

    Khan, S.H.; Sorof, S. (Fox Chase Cancer Center, Philadelphia, PA (United States))

    1990-12-01

    Liver fatty acid binding protein (L-FABP) is the principal target protein of the hepatic carcinogen N-(2-fluorenyl)acetamide (2-acetylaminofluorene) in rat liver. In addition, the cyclopentenone prostaglandins (PG), PGA, PGJ{sub 2}, and {Delta}{sup 12}-PGJ{sub 2}, inhibit the growth of many cell types in vitro. This report describes the preferential binding of the growth inhibitory prostaglandins by L-FABP and the reversible inhibition of thymidine incorporation into DNA by PGA{sub 2} and {Delta}{sup 12}-PGJ{sub 2} in primary cultures of purified rat hepatocytes. As a model ligand, ({sup 3}H)PGA{sub 1} bound to L-FABP specifically, reversibly, rapidly, and with high affinity. Its dissociation constants were 134 nM (high affinity) and 3.6 {mu}M (low affinity). The high-affinity finding of ({sup 3}H)PGA{sup 1} correlated with their growth inhibitory activities reported previously and here. The in vitro actions of L-FABP are compatible with those of a specific and dissociable carrier of growth inhibitory prostaglandins in rat hepatocytes and suggest that the carcinogen may usurp the cellular machinery of the growth inhibitory prostaglandins.

  9. Synergistic effects of ethosomes and chemical enhancers on enhancement of naloxone permeation through human skin.

    Science.gov (United States)

    Xu, D H; Zhang, Q; Feng, X; Xu, X; Liang, W Q

    2007-04-01

    The purpose of this study was to investigate the effects of ethosomes, chemical enhancers and their binary combination on the in vitro permeability enhancement of naloxone through human skin. Franz diffusion cells were used for the percutaneous absorption studies. Propylene glycol (PG), N,N-dimethyl formamide (N,N-DMF), N,N-dimethyl acetamide (N,N-DMA), dimethyl sulfoxide (DMSO), Azone and polyethylene glycol 400 (PEG400), were chosen as the chemical enhancers. Naloxone ethosomes showed 11.68 times increase in steady-state flux compared to phosphate buffered solution (PBS). Ethosomes in combination with chemical enhancers synergistically increased (p ethosomal form dramatically enhanced the skin permeation of naloxone in vitro compared with ethosomes (steady-state flux: 96.75 +/- 5.70 microg x cm(-2) x h(-1) vs 20.56 +/- 1.67 microg x cm(-2) x h(-1)). Ethosomal carrier and enhancers accumulated in the skin after 24 h were greater than that of PBS.

  10. Gas chromatographic method for the determination of lumefantrine in antimalarial finished pharmaceutical products

    Directory of Open Access Journals (Sweden)

    Sultan Suleman

    2015-09-01

    Full Text Available A simple method has been developed and validated for quantitative determination of lumefantrine in antimalarial finished pharmaceutical products using gas chromatography coupled to flame ionization detector. Lumefantrine was silylated with N,O–bis(trimethyl-silyltrifluoro-acetamide at 70°C for 30 minutes, and chromatographic separation was conducted on a fused silica capillary (HP-5, 30 m length × 0.32 mm i.d., 0.25 μm film thickness column. Evaluation of the method within analytical quality-by-design principles, including a central composite face-centered design for the sample derivatization process and Plackett–Burman robustness verification of the chromatographic conditions, indicated that the method has acceptable specificity toward excipients and degradants, accuracy [mean recovery = 99.5%, relative standard deviation (RSD = 1.0%], linearity (=0.9986, precision (intraday = 96.1% of the label claim, RSD = 0.9%; interday = 96.3% label claim, RSD = 0.9%, and high sensitivity with detection limits of 0.01 μg/mL. The developed method was successfully applied to analyze the lumefantrine content of marketed fixed-dose combination antimalarial finished pharmaceutical products.

  11. Yellow nutsedge (Cyperus esculentus L. ) control with herbicides: the role of tuberization

    Energy Technology Data Exchange (ETDEWEB)

    Pereira, W.

    1985-01-01

    Trials were carried out under greenhouse, growth chamber, laboratory, outdoor pot, and field conditions to characterize stages of yellow nutsedge tuberization and to investigate the influence of herbicides. The effects of herbicides on tuberization and phytotoxicity at several growth stages, as well as on sprouting, growth characteristics, and survival of new tubers were determined. Tuberization was a continuous process, but was modulated by plant age and environmental conditions. The growth stage that included the time of first tuber initiation was the best for applying glyphosate (N-(phosphonomethyl)glycine) and oxyfluorfen (2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluromethyl)benzene). Plant-age and length of period after spraying influenced glyphosate and oxyfluorfen absorption and translocation. Addition of unlabelled oxyfluorfen as a tank mixture can glyphosate increased absorption of /sup 14/C-glyphosate to 27% after 1 day and 46% after 8 days and increased translocation into other plant parts. Timing of postemergence herbicide applications relative to tuberization is crucial for overall control of yellow nutsedge. When soil applied herbicides were compared in the field, consecutive applications of dichlobenil (2,6-dichlorobenzonitrile) and metolachlor (2-chloro-N-(2-ethyl-6-methylphenyl)-N-(2-methoxy-1-methylethyl)acetamide) for two years provided the best control of nutsedge.

  12. Influence of herbicides on growth of one-year-old trees of sour cherry cv. Łutówka

    Directory of Open Access Journals (Sweden)

    Stanisław Wociór

    2013-12-01

    Full Text Available The studies performed in 1997 - 1999 have shown that herbicides such as Azotop 50 (simazine, 6-chloro-N, N-diethyl-1,3,5-triazine-2,4-diamine in the dose lkg ha-1 or Afalon 50 WP (linuron, N'-(3,4-dichlorophenylN-methoxy-N-methylurea in dose 1,5 kg ha-1 or its mixture with Dual 960 EC (metolachlor, 2-chloro-N(2-ethyl-6-methylphenyl-N-(2-methoxy-1-methylethyl acetamide in dose 1,5 l ha-1 applied in early spring significantly decreased number of weeds in nursery of sourcherry trees cv. Lut6wka budded on Prunus mahaleb L rootstocks as compared with mechanical weed control. Both, Azotop 50 and Azotop 50 in mixture with Dual 960 EC eliminated weeds for the longer period than Afalon 50 WP and Afalon 50 WP with Dual 960 EC. Herbicides did not affect tree trunk diameter (at 30 cm. from the ground level, the number and total length of shoots of one-year-old sour cherry trees in comparison with mechanical control of weeds.

  13. Characterization of a Novel Butachlor Biodegradation Pathway and Cloning of the Debutoxylase (Dbo) Gene Responsible for Debutoxylation of Butachlor in Bacillus sp. hys-1.

    Science.gov (United States)

    Gao, Yang; Jin, Lei; Shi, Hui; Chu, Zhangjie

    2015-09-30

    Bacillus sp. strain hys-1, which was isolated from active sludge, could degrade >90% butachlor at a concentration of 100 mg/L within 7 days. The present work revealed that strain hys-1 could mineralize butachlor via the following pathway: butachlor was initially metabolized to 2-chloro-N-(2,6-diethylphenyl)-N-methylacetamide by debutoxylation and then transformed to form 2-chloro-N-(2,6-diethylphenyl)acetamide by N-demethylation. Subsequently, it was converted to 2,6-diethylaniline and further mineralized into CO2 and H2O. In addition, the catalytic efficiency of crude cell extracts descended as follows: alachlor > acetochlor > butachlor. Furthermore, a novel 744 bp gene responsible for transforming butachlor into 2-chloro-N-(2,6-diethylphenyl)-N-methylacetamide was cloned from strain hys-1 and the encoding debutoxylase was designated Dbo. Then Dbo was expressed in Escherichia coli BL21 (DE3) and purified using Ni-nitrilotriacetic acid affinity chromatography. Dbo displayed the highest activity against butachlor at pH 6.5 and 30 °C. Metal ions played an important role in Dbo activity. To the best of the authors' knowledge, this is the first report that strain hys-1 can mineralize butachlor by a novel metabolic mechanism and the first identification of a gene encoding butachlor debutoxylase.

  14. Syntrophic biodegradation of butachlor by Mycobacterium sp. J7A and Sphingobium sp. J7B isolated from rice paddy soil.

    Science.gov (United States)

    Kim, Nam Hyun; Kim, Dong-Uk; Kim, Ijung; Ka, Jong-Ok

    2013-07-01

    Two bacterial strains involved in syntrophic degradation of chloroacetamide herbicide butachlor were isolated from a rice paddy soil. Analysis of 16S rRNA gene sequences indicated that the two isolates were related to members of the genera Mycobacterium and Sphingobium, respectively. Thus, a pair consisted of Mycobacterium sp. J7A and Sphingobium sp. J7B could rapidly degrade butachlor (100 mg L(-1)) at 28 °C within 24 h, while each isolate alone was not able to completely degrade butachlor. The isolate Mycobacterium sp. J7A was observed to grow slightly on butachlor, possibly utilizing the alkyl side chain of butachlor as its carbon and energy source, but the isolate Sphingobium sp. J7B alone could not grow on butachlor at all. Gas chromatography-mass spectrometry on catabolic intermediates revealed that the strain J7A produced and accumulated 2-chloro-N-(2,6-diethylphenyl) acetamide (CDEPA) during growth on butachlor. This intermediate was not further degraded by strain J7A, but strain J7B was observed to be able to completely degrade and grow on it through 2,6-diethylaniline (DEA). The results showed that butachlor was completely degraded by the two isolates by syntrophic metabolism, in which strain Mycobacterium sp. J7A degraded butachlor to CDEPA, which was subsequently degraded by strain Sphingobium sp. J7B through DEA.

  15. Bio-Inspired Nitrile Hydration by Peptidic Ligands Based on L-Cysteine, L-Methionine or L-Penicillamine and Pyridine-2,6-dicarboxylic Acid

    Directory of Open Access Journals (Sweden)

    Cillian Byrne

    2014-12-01

    Full Text Available Nitrile hydratase (NHase, EC 4.2.1.84 is a metalloenzyme which catalyses the conversion of nitriles to amides. The high efficiency and broad substrate range of NHase have led to the successful application of this enzyme as a biocatalyst in the industrial syntheses of acrylamide and nicotinamide and in the bioremediation of nitrile waste. Crystal structures of both cobalt(III- and iron(III-dependent NHases reveal an unusual metal binding motif made up from six sequential amino acids and comprising two amide nitrogens from the peptide backbone and three cysteine-derived sulfur ligands, each at a different oxidation state (thiolate, sulfenate and sulfinate. Based on the active site geometry revealed by these crystal structures, we have designed a series of small-molecule ligands which integrate essential features of the NHase metal binding motif into a readily accessible peptide environment. We report the synthesis of ligands based on a pyridine-2,6-dicarboxylic acid scaffold and L-cysteine, L-S-methylcysteine, L-methionine or L-penicillamine. These ligands have been combined with cobalt(III and iron(III and tested as catalysts for biomimetic nitrile hydration. The highest levels of activity are observed with the L-penicillamine ligand which, in combination with cobalt(III, converts acetonitrile to acetamide at 1.25 turnovers and benzonitrile to benzamide at 1.20 turnovers.

  16. Molecules with a peptide link in protostellar shocks: a comprehensive study of L1157

    CERN Document Server

    Mendoza, E; López-Sepulcre, A; Ceccarelli, C; Codella, C; Boechat-Roberty, H M; Bachiller, R

    2014-01-01

    Interstellar molecules with a peptide link -NH-C(=O)-, like formamide (NH$_2$CHO), acetamide (NH$_2$COCH$_3$) and isocyanic acid (HNCO) are particularly interesting for their potential role in pre-biotic chemistry. We have studied their emission in the protostellar shock regions L1157-B1 and L1157-B2, with the IRAM 30m telescope, as part of the ASAI Large Program. Analysis of the line profiles shows that the emission arises from the outflow cavities associated with B1 and B2. Molecular abundance of $\\approx~(0.4-1.1)\\times 10^{-8}$ and $(3.3-8.8)\\times 10^{-8}$ are derived for formamide and isocyanic acid, respectively, from a simple rotational diagram analysis. Conversely, NH$_2$COCH$_3$ was not detected down to a relative abundance of a few $\\leq 10^{-10}$. B1 and B2 appear to be among the richest Galactic sources of HNCO and NH$_2$CHO molecules. A tight linear correlation between their abundances is observed, suggesting that the two species are chemically related. Comparison with astrochemical models favou...

  17. Permeability of commercial solvents through living human skin

    DEFF Research Database (Denmark)

    Ursin, C; Hansen, C M; Van Dyk, J W;

    1995-01-01

    rate. For other solvents this was not necessary, so the un-normalized data were used. High [3H]water permeation rate also was used as a criterion for "defective" skin samples that gave erroneous permeability rates, especially for solvents having slow permeability. The linearity of the steady state data...... was characterized by calculation of the "percent error of the slope." The following permeability rates (g/m2h) of single solvents were measured: dimethyl sulfoxide (DMSO), 176; N-methyl-2-pyrrolidone, 171; dimethyl acetamide, 107; methyl ethyl ketone, 53; methylene chloride, 24; [3H]water, 14.......8; ethanol, 11.3; butyl acetate, 1.6; gamma-butyrolactone, 1.1; toluene, 0.8; propylene carbonate, 0.7; and sulfolane, 0.2. The effect of [3H]water saturation on the shape of the presteady state portion of the permeation curve was determined and found to be very dependent on the solvent. The permeability of...

  18. Efecto de diferentes plaguicidas sobre el crecimiento de Azotobacter chroococcum

    Directory of Open Access Journals (Sweden)

    Diego Rivera

    2010-06-01

    dichlorovinyl-2,2-dimethylcyclopropane carboxylate (RS-cyano-3-phenoxybenzyl; S-metolachlor:(S-2-chloro-N-(2-ethyl-6-methyl-phenyl-N-(2-methoxy-1-methyl-ethyl-acetamide; Fluometuron: 1,1-dimethyl-3 (alpha, alpha, alpha-trifluoro-m-tolyl urea and Glyphosate: (N-(phosphonomethyl glycine on the viability of biological inoculant Monibac ® - Corpoica whose active ingredient is based on non-symbiotic diazotrophic bacteria Azotobacter chroococcum AC1, applying the minimum inhibitory concentration and compatibility techniques. The results demonstrated the susceptibility of the organism Cypermethrin 50% and when it is mixed with other pesticides in the rate used in the field regularly. It was found that there were no significant effects (P< 0,05 of pesticides (Carboxin, Thiram, Imidacloprid, S-metolachlor, Fluometuron and Glyphosate under the different concentrations tested suggesting that this bacterium is able to tolerate these chemicals by different physiological mechanisms without affecting their growth in laboratory level. Key words: Azotobacter chroococcum, agrochemicals, bacteria, biofertilizer, inhibition

  19. Preferential binding of growth inhibitory prostaglandins by the target protein of a carcinogen

    International Nuclear Information System (INIS)

    Liver fatty acid binding protein (L-FABP) is the principal target protein of the hepatic carcinogen N-(2-fluorenyl)acetamide (2-acetylaminofluorene) in rat liver. In addition, the cyclopentenone prostaglandins (PG), PGA, PGJ2, and Δ12-PGJ2, inhibit the growth of many cell types in vitro. This report describes the preferential binding of the growth inhibitory prostaglandins by L-FABP and the reversible inhibition of thymidine incorporation into DNA by PGA2 and Δ12-PGJ2 in primary cultures of purified rat hepatocytes. As a model ligand, [3H]PGA1 bound to L-FABP specifically, reversibly, rapidly, and with high affinity. Its dissociation constants were 134 nM (high affinity) and 3.6 μM (low affinity). The high-affinity finding of [3H]PGA1 correlated with their growth inhibitory activities reported previously and here. The in vitro actions of L-FABP are compatible with those of a specific and dissociable carrier of growth inhibitory prostaglandins in rat hepatocytes and suggest that the carcinogen may usurp the cellular machinery of the growth inhibitory prostaglandins

  20. Effect of successive alkylation of N,N-dialkyl amides on the complexation behavior of uranium and thorium: solvent extraction, small angle neutron scattering, and computational studies.

    Science.gov (United States)

    Verma, Parveen Kumar; Pathak, Priyanath N; Kumari, Neelam; Sadhu, Biswajit; Sundararajan, Mahesh; Aswal, Vinod Kumar; Mohapatra, Prasanta Kumar

    2014-12-11

    The effect of successive alkylation of the Cα atom adjacent to the carbonyl group in N,N-dialkyl amides (i.e., di(2-ethylhexyl)acetamide (D2EHAA), di(2-ethylhexyl)propionamide (D2EHPRA), di(2-ethylhexyl)isobutyramide (D2EHIBA), and di(2-ethylhexyl)pivalamide (D2EHPVA)) on the extraction behavior of hexavalent uranium (U(VI)) and tetravalent thorium (Th(IV)) ions has been investigated. These studies show that the extraction of Th(IV) is significantly suppressed compared to that of U(VI) with increased branching at the Cα atom adjacent to the carbonyl group. Small angle neutron scattering (SANS) studies showed an increased aggregation tendency in the presence of nitric acid and metal ions. D2EHAA showed more aggregation compared to its branched homologues, which explains its capacity for higher extraction of metal ions. These experimental observations were further supported by density function theory calculations, which provided structural evidence of differential binding affinities of these extractants for uranyl cations. The complexation process is primarily controlled by steric and electronic effects. Quantum chemical calculations showed that local hardness and polarizability can be extremely useful inputs for designing novel extractants relevant to a nuclear fuel cycle. PMID:25422857

  1. Facile Synthesis of New Aromatic Polyamides Based on 1,2-Dihydro-2-(4-carboxylphenyl)-4-[4-(4-carboxyl- phenoxy)-3-methylphenyl]phthalazin-1-one

    Institute of Scientific and Technical Information of China (English)

    程琳; 应磊; 杨小玲; 蹇锡高

    2005-01-01

    A new monomer diacid, 1,2-dihydro-2-(4-carboxylphenyl)-4-[4-(4-carboxylphenoxy)-3-methylphenyl]phtha-lazin-1-one (3), was synthesized through the aromatic nucleophilic substitution reaction of a readily available unsymmetrical phthalazinone 1 bisphenol-like with p-chlorobenzonitrile in the presence of potassium carbonate in N,N-dimethylacetamide and alkaline hydrolysis. The diacid could be directly polymerized with various aromatic diamines 4a-4e using triphenyl phosphite and pyridine as condensing agents to give five new aromatic poly(ether amide)s 5a-5e containing the kink non-coplanar heterocyclic units with inherent viscosities of 1.30-1.54 dL/g.The polymers were readily soluble in a variety of solvents such as N,N-dimethylformamide (DMF), N,N-dimethyl-acetamide (DMA), dimethylsulfoxide (DMSO), N-methyl-2-pyrrolidinone (NMP), and even in m-cresol and pyridine (Py). The transparent, flexible and tough films could be formed by solution casting. The glass transition tem-peratures Tg were in the range of 286-317℃.

  2. [Auxin production by Klebsiella planticola strain TSKhA-91 and Its Effect of development of cucumber (Cucumis sativus L.) Seeds].

    Science.gov (United States)

    Blinkov, E A; Tsavkelova, E A; Selitskaia, O V

    2014-01-01

    Capacity of Klebsiella planticola strain TSJhA-91 for synthesis of indolyl-3-acetic acid (IAA) and other auxins was studied. The qualitative and quantitative composition of these compounds depends on the presence of exogeneous tryptophan and on the nitrogen source. The highest IAA yield was obtained at the stationary phase of growth. Addition of L-tryptophan to the medium resulted in a significant increase (up to 85.5 microg/mL) of auxin biosynthesis, especially in the presence of nitrates. Thin-layer chromatography revealed that the indole-3-acetamide pathway was not active in this strain. The biological activity of auxins was confirmed by plant assay with the kidney bean cuttings; the height of root formation and rdot number increased 16- and 6-fold, respectively. Under conditions of low-temperature stress, protective effect of K. planticola TSKhA-91 on development of cucumbers (Cucumissativus L.) seeds, including stimulation of germi- nation and root formation by its seeds were shown. PMID:25844466

  3. Synthesis and antileishmanial activity of C7- and C12-functionalized dehydroabietylamine derivatives.

    Science.gov (United States)

    Dea-Ayuela, M Auxiliadora; Bilbao-Ramos, Pablo; Bolás-Fernández, Francisco; González-Cardenete, Miguel A

    2016-10-01

    Abietane-type diterpenoids, either naturally occurring or synthetic, have shown a wide range of pharmacological actions, including antiprotozoal properties. In this study, we report on the antileishmanial evaluation of a series of (+)-dehydroabietylamine derivatives functionalized at C7 and/or C12. Thus, the activity in vitro against Leishmania infantum, Leishmania donovani, Leishmania amazonensis and Leishmania guyanensis, was studied. Most of the benzamide derivatives showed activities at low micromolar concentration against cultured promastigotes of Leishmania spp. (IC50 = 2.2-46.8 μM), without cytotoxicity on J774 macrophage cells. Compound 15, an acetamide, was found to be the most active leishmanicidal agent, though it presented some cytotoxicity on J774 cells. Among the benzamide derivatives, compounds 8 and 10, were also active against L. infantum intracellular amastigotes, being 18- and 23-fold more potent than the reference compound miltefosine, respectively. Some structure-activity relationships have been identified for the antileishmanial activity in these dehydroabietylamine derivatives. PMID:27318121

  4. Prebiotic Organic Matter from the Center of the Galaxy

    Science.gov (United States)

    Halfen, DeWayne; Ziurys, Lucy M.

    2016-06-01

    The origins of life on Earth must have begun with simple organic compounds. A plausible source of such prebiotic molecules was the interstellar medium (ISM). Of the over 160 molecules that have been identified in interstellar gas, about half have been discovered in one source, Sagittarius B2(N), located in the Galactic Center. This giant molecular cloud is also home to many large organic species observed in the ISM. How complex these species can become is unknown. In order to accurately establish an inventory of potentially, prebiotic organic molecules, we completed a continuous spectral-line survey of Sgr B2(N) at the confusion limit using the Arizona Radio Observatory facilities: the Kitt Peak 12 m and the Submillimeter Telescope. The survey covers the 1, 2, and 3 mm atmospheric windows in the range 68 - 280 GHz, and about 15,000 individual spectral lines have been observed. Seventy-four molecules have been identified in the data, including several potential prebiotic species, such as glycolaldehyde, acetamide, and methyl isocyanate. These molecules are relatively abundant in Sgr B2(N), with fractional abundances of f ~ 10-10 - 10-12 relative to H2. Current results of this survey will be presented, along with its implications for interstellar organic chemistry and prebiotic synthesis. A comparison with organics found in comets and meteorites will also be discussed.

  5. Production of Induced Secondary Metabolites by a Co-Culture of Sponge-Associated Actinomycetes, Actinokineospora sp. EG49 and Nocardiopsis sp. RV163

    Directory of Open Access Journals (Sweden)

    Yousef Dashti

    2014-05-01

    Full Text Available Two sponge-derived actinomycetes, Actinokineospora sp. EG49 and Nocardiopsis sp. RV163, were grown in co-culture and the presence of induced metabolites monitored by 1H NMR. Ten known compounds, including angucycline, diketopiperazine and β-carboline derivatives 1–10, were isolated from the EtOAc extracts of Actinokineospora sp. EG49 and Nocardiopsis sp. RV163. Co-cultivation of Actinokineospora sp. EG49 and Nocardiopsis sp. RV163 induced the biosynthesis of three natural products that were not detected in the single culture of either microorganism, namely N-(2-hydroxyphenyl-acetamide (11, 1,6-dihydroxyphenazine (12 and 5a,6,11a,12-tetrahydro-5a,11a-dimethyl[1,4]benzoxazino[3,2-b][1,4]benzoxazine (13a. When tested for biological activity against a range of bacteria and parasites, only the phenazine 12 was active against Bacillus sp. P25, Trypanosoma brucei and interestingly, against Actinokineospora sp. EG49. These findings highlight the co-cultivation approach as an effective strategy to access the bioactive secondary metabolites hidden in the genomes of marine actinomycetes.

  6. New optically active and thermally stable poly(amide-imide)s containing N,N'-(Bicyclo[2,2,2]oct-7-ene-2,3,5,6-tetracarboxylic)-bis-L-alanine and aromatic diamines: synthesis and characterization

    International Nuclear Information System (INIS)

    Five new optically active poly(amide-imide)s (PAIs) 6a-e were prepared by direct polycondensation reaction of the newly synthesized N,N'-(bicyclo[2,2,2]oct-7-ene-2,3,5,6-tetra carboxylic)-bis-L-alanine 4 with various aromatic diamines 5a-e using polar aprotic solvents such as N-methyl-2-pyrrolidone (NMP). In this technique triphenyl phosphite (TPP) and pyridine were used as condensing agents to form poly(amide-imide)s through the N-phosphonium salts of pyridine. All of the polymers were obtained in quantitative yields with inherent viscosities between 0.29-0.46 dL g-1 and were highly soluble in polar aprotic solvents such as N,N-dimethyl acetamide (DMAc), N,N-dimethyl formamide (DMF), dimethyl sulfoxide (DMSO), N-methyl- 2-pyrrolidone (NMP) and solvents such as sulfuric acid. They were fully characterized by means of 1H NMR, FTIR spectroscopy, elemental analyses, inherent viscosity, solubility test, specific rotation and thermal properties of these polymers were investigated using thermogravimetric analysis techniques (TGA and DTG). (author)

  7. High solute rejecting membranes for reverse osmosis: Polyetheramide hydrazide

    International Nuclear Information System (INIS)

    Synthesis of benzhydrazide polymers and determination of reverse osmosis properties of their membranes were reported earlier. Their performance was not adequate for seawater desalination or for high radioactive decontamination factors (DF). The same hydrazide polymers modified by incorporation of additional monomers with ether linkages were synthesized by low temperature polycondensation of freshly prepared m-amino benzhydrazide, p-amino benzhydrazide, and 4,4'-diamino diphenyl ether, with isophthaloyl chloride and terephthaloyl chloride in dimethyl acetamide solvent. A series of film-forming polymers prepared by altering the molar ratios of the reacting monomers were characterized in terms of percent moisture regain, inherent viscosity, solubility parameters, and interfacial sorption characteristics. Asymmetric membranes prepared from these polymer samples were characterized in terms of the pure water permeability constant and the solute transport parameter, and were tested for their reverse osmosis performance. An optimum mole ratio of reaching monomers has been identified for the synthesis of polymer and the resulting membrane offered the best performance for reverse osmosis (salt rejection as high as 99.4% for 3.5% sodium chloride solution). The incorporation of aromatic ether linkages in the polyamide benzhydrazide polymeric chains appears to alter the polar and nonpolar character of the bulk polymer, and also the membrane solution interface characteristics, resulting in enhanced solute separation. These membranes appear to be potential candidates for single-stage seawater desalination and also for a variety of industrial effluent treatment applications for significantly high DF radioactive effluent treatment

  8. Efficient synthesis of hexahydroindenopyridines and their potential as melatoninergic ligands.

    Science.gov (United States)

    Párraga, Javier; Moreno, Laura; Diaz, Amelia; El Aouad, Noureddine; Galán, Abraham; Sanz, María Jesús; Caignard, Daniel-Henri; Figadère, Bruno; Cabedo, Nuria; Cortes, Diego

    2014-10-30

    Hexahydroindenopyridine (HHIP) is an interesting tricyclic piperidine nucleus that is structurally related to melatonin, a serotonin-derived neurohormone. Melatonin receptor ligands have applications in several cellular, neuroendocrine and neurophysiological disorders, including depression and/or insomnia. We report herein an efficient two-step method to prepare new HHIP via enamine C-alkylation-cyclization. The influence of substituents on the benzene ring and the nitrogen atom on melatoninergic receptors has been studied. Among the 25 synthesized HHIPs, some of them containing methylenedioxy (series 2) and 8-chloro-7-methoxy substituents (series 4) on the benzene ring revealed affinity for the MT1 and/or the MT2 receptors within the nanomolar range or low micromolar. Similar activities were also encountered for those presenting urea (4g), N-aryl (2e) and N-alkyl (2f) acetamide functions. Therefore, new synthesized compounds with a HHIP nucleus have emerged as new promising leads towards the discovery of melatoninergic ligands which could provide new therapeutic agents. PMID:25232966

  9. Analysis of mercury in environmental samples

    International Nuclear Information System (INIS)

    The possibility to determine mercury in sub-ppm levels in biological samples has been studied through neutron activation analysis , using as standards aliquots of mercury nitrate solution, deposited on treated cellulose with thio acetamide and ammonia. Sample and standards were irradiated simultaneously in quartz ampoules during 8 hours at a flux of 5 x 1013 n/cm2 s and were counted in a hyper pure germanium detector after 4 weeks of decay. Corrections were made for the interference of 75Se in the 279 keV photopeak used in the determination. The results obtained for the reference materials IAEA-H-8(horse kidney), IAEA-M A-A2(fish flesh) and IAEA-M A-A-1(cope pod homogenate) were (0.91±0.07), (0.56±0.02) and (0.17±0.02) ppm, versus certified values of (0.91±0.08), (0.47±0.02) and (0.28±0.01) ppm respectively. (EMR). 54 refs., 8 app

  10. A comparison of the alpha and gamma radiolysis of CMPO

    Energy Technology Data Exchange (ETDEWEB)

    Bruce J. Mincher; Stephen P. Mezyk; Gary Groenewold; Gracy Elias

    2011-06-01

    The radiation chemistry of CMPO has been investigated using a combination of irradiation and analytical techniques. The {alpha}-, and {gamma}-irradiation of CMPO resulted in identical degradation rates (G-value, in {mu}mol Gy{sup -1}) for both radiation types, despite the difference in their linear energy transfer (LET). Similarly, variations in {gamma}-ray dose rates did not affect the degradation rate of CMPO. The solvent extraction behavior was different for the two radiation types, however. Gamma-irradiation resulted in steadily increasing distribution ratios for both forward and stripping extractions, with respect to increasing absorbed radiation dose. This was true for samples irradiated as a neat organic solution, or irradiated in contact with the acidic aqueous phase. In contrast, {alpha}-irradiated samples showed a rapid drop in distribution ratios for forward and stripping extractions, followed by essentially constant distribution ratios at higher absorbed doses. These differences in extraction behavior are reconciled by mass spectrometric examination of CMPO decomposition products under the different irradiation sources. Irradiation by {gamma}-rays resulted in the rupture of phosphoryl-methylene bonds with the production of phosphinic acid products. These species are expected to be complexing agents for americium that would result in higher distribution ratios. Irradiation by {alpha}-sources appeared to favor rupture of carbamoyl-methylene bonds with the production of less deleterious acetamide products.

  11. Biodegradation of acrylamide by Enterobacter aerogenes isolated from wastewater in Thailand

    Institute of Scientific and Technical Information of China (English)

    Kanokhathai Buranasilp; Jittima Charoenpanich

    2011-01-01

    A widespread use of acrylamide, probably a neurotoxicant and carcinogen, in various industrial processes has led to environmental contamination. Fortunately, some microorganisms are able to derive energy from acrylamide. In the present work, we reported the isolation and characterization of a novel acrylamide-degrading bacterium from domestic wastewater in Chonburi, Thailand. The strain grew well in the presence of acrylamide as 0.5% (W/V), at pH 6.0 to 9.0 and 25℃. Identification based on biochemical characteristics and 16S rRNA gene sequence identified the strain as Enterobacter aerogenes. Degradation of acrylamide to acrylic acid started in the late logarithmic growth phase as a biomass-dependent pattern. Specificity of cell-free supernatant towards amides completely degraded butyramide and urea and 86% of lactamide. Moderate degradation took place in other amides with that by formamide > benzamide > acetamide > cyanoacetamide > propionamide. No degradation was detected in the reactions of N,N-methylene bisacrylamide, sodium azide, thioacetamide, and iodoacetamide. These results highlighted the potential of this bacterium in the cleanup of acrylamide/amide in the environment.

  12. A new approach of microalgal biomass pretreatment using deep eutectic solvents for enhanced lipid recovery for biodiesel production.

    Science.gov (United States)

    Lu, Weidong; Alam, Md Asraful; Pan, Ying; Wu, Jingcheng; Wang, Zhongming; Yuan, Zhenhong

    2016-10-01

    The biomass of Chlorella sp. was pretreated with three different aqueous deep eutectic solvents (aDESs), i.e. aqueous choline chloride-oxalic acid (aCh-O), aqueous choline chloride-ethylene glycol (aCh-EG) and aqueous urea-acetamide (aU-A). The effect of aDESs pretreatment of microalgae biomass was evaluated in terms of lipid recovery rate, total carbohydrate content, fatty acid composition, and thermal chemical behavior of biomass. Results indicated that, lipid recovery rate was increased from 52.03% of untreated biomass to 80.90%, 66.92%, and 75.26% of the biomass treated by aCh-O, aCh-EG and aU-A, respectively. However, there were no major changes observed in fatty acid profiles of both untreated and treated biomass, specifically palmitic acid, palmitoleic acid and stearic acid under various pretreatments. Furthermore, characterizations of untreated and treated biomass were carried out using Fourier transform infrared (FTIR), thermogravimetry analysis (TGA) and scanning electron microscope (SEM) to understand the enhanced lipids recovery. PMID:27359060

  13. The effects of methyl internal rotation and 14N quadrupole coupling in the microwave spectra of two conformers of N,N-diethylacetamide

    International Nuclear Information System (INIS)

    The gas phase structures and internal dynamics of N,N-diethylacetamide were determined with very high accuracy using a combination of molecular beam Fourier-transform microwave spectroscopy and quantum chemical calculations at high levels. Conformational studies yielded five stable conformers with C1 symmetry. The two most energetically favorable conformers, conformer I and II, could be found in the experimental spectrum. For both conformers, quadrupole hyperfine splittings of the 14N nucleus and torsional fine splittings due to the internal rotation of the acetyl methyl group occurred in the same order of magnitude and were fully assigned. The rotational constants, centrifugal distortion constants as well as the quadrupole coupling constants of the 14N nucleus were determined and fitted to experimental accuracy. The V3 potentials were found to be 517.04(13) cm−1 and 619.48(91) cm−1 for conformer I and II, respectively, and compared to the V3 potentials found in other acetamides. Highly accurate CCSD(T) and DMC calculations were carried out for calculating the barriers to internal rotation in comparison with the experimentally deduced V3 values

  14. Difficulties in Laboratory Studies and Astronomical Observations of Organic Molecules: Hydroxyacetone and Lactic Acid

    Science.gov (United States)

    Apponi, A. J.; Brewster, M. A.; Hoy, J.; Ziurys, L. M.

    2006-01-01

    For the past 35 years, radio astronomy has revealed a rich organic chemistry in the interstellar gas, which is exceptionally complex towards active star-forming regions. New solar systems condense out of this gas and may influence the evolution of life on newly formed planets. Much of the biologically important functionality is present among the some 130 gas-phase molecules found to date, including alcohols, aldehydes, ketones, acids, amines, amides and even the simplest sugar - glycolaldehyde. Still, many unidentified interstellar radio signals remain, and their identification relies on further laboratory study. The molecules hydroxyacetone and lactic acid are relatively small organic molecules, but possess rather complex rotational spectra owing to their high asymmetry. Hydroxyacetone is particularly problematic because it possess a very low barrier to internal rotation, and exhibits strong coupling of the free-rotor states with the overall rotation of the molecule. As in the case of acetamide, a full decomposition method was employed to order the resultant eigenstates onto normal asymmetric top eigenvectors.

  15. Studies on CMC and thermodynamic function of anionic surfactants in DMA/long-chain alcohol systems using microcalorimetric method

    Institute of Scientific and Technical Information of China (English)

    Honglin ZHANG; Zhe KONG; Yongmei YAN; Ganzuo LI; Li YU; Zhen LI

    2008-01-01

    The critical micelle concentration (CMC) and the thermodynamic function of the anionic surfactant, sodium laurate (SLA) and sodium dodecyl sulfate (SDS) in the N,N-dimethyl acetamide (DMA)/long-chain alcohol systems were studied using titration microcalorimetric method. The power-time curves of SLA and SDS in the presence of a long-chain alcohol (n-heptanol, n-octanol, n-nonanol, n-decanol) in the DMA medium were deter-mined. Then, from the curves, the critical micelle concentration (CMC) and the thermodynamic standard formation functions (△Hθm, △Gθm and △Sθm) were obtained through thermodynamic theories. The relation-ships between temperature, alcohol's carbon number, concentration and thermodynamic properties were dis-cussed. For SLA or SDS in a DMA solution, under the same concentration of alcohol, the values of CMC, △Hθmand △Sθm increase, while the values of △Gθm decrease with the increase of temperature. Under the same condition of identical temperature and alcohol concentration, the values of CMC, △Hθm, △Gθm and △Sθm decrease with the increase of the alcohol's carbon number. In the presence of the same kind of alcohol, the values of CMC and △Gθm increase, but the values of △Hθm and △Sθm decrease with the concentra-tion increases in alcohol series at the same temperature.

  16. Lead evaluation of tetrahydroquinolines as nonsteroidal selective androgen receptor modulators for the treatment of osteoporosis.

    Science.gov (United States)

    Nagata, Naoya; Furuya, Kazuyuki; Oguro, Nao; Nishiyama, Daisuke; Kawai, Kentaro; Yamamoto, Noriko; Ohyabu, Yuki; Satsukawa, Masahiro; Miyakawa, Motonori

    2014-01-01

    Tetrahydroquinoline (THQ) was deemed to be a suitable scaffold for our nonsteroidal selective androgen receptor modulator (SARM) concept. We adapted the strategy of switching the antagonist function of cyano-group-containing THQ (CN-THQ) to the agonist function and optimized CN-THQ as an orally available drug candidate with suitable pharmacological and ADME profiles. Based on binding mode analyses and synthetic accessibility, we designed and synthesized a compound that possesses a para-substituted aromatic ring attached through an amide linker. The long-tail THQ derivative 6-acetamido-N-(2-(8-cyano-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methylpropyl)nicotinamide (1 d), which bears a para-acetamide-substituted aromatic group, showed an appropriate in vitro biological profile, as expected. We considered that the large conformational change at Trp741 of the androgen receptor (AR) and the hydrogen bond between 1 d and helix 12 of the AR could maintain the structure of the AR in its agonist form; indeed, 1 d displays strong AR agonistic activity. Furthermore, 1 d showed an appropriate in vivo profile for use as an orally available SARM, displaying clear tissue selectivity, with a separation between its desirable osteoanabolic effect on femoral bone mineral density and its undesirable virilizing effects on the uterus and clitoral gland in a female osteoporosis model.

  17. Photophysical studies on the interaction of amides with Bovine Serum Albumin (BSA) in aqueous solution: Fluorescence quenching and protein unfolding

    Energy Technology Data Exchange (ETDEWEB)

    Kumaran, R., E-mail: kumaranwau@rediffmail.com [Department of Chemistry, Dwaraka Doss Goverdhan Doss Vaishnav College, Arumbakkam, Chennai 600106 (India); Ramamurthy, P. [National Centre for Ultrafast Processes, University of Madras, Sekhizar Campus, Taramani, Chennai 600113 (India)

    2014-04-15

    Addition. of amides containing a H-CO(NH{sub 2}) or CH{sub 3}-CO(NH{sub 2}) framework to BSA results in a fluorescence quenching. On the contrary, fluorescence enhancement with a shift in the emission maximum towards the blue region is observed on the addition of dimethylformamide (DMF) (H-CON(CH{sub 3}){sub 2}). Fluorescence quenching accompanied initially with a shift towards the blue region and a subsequent red shift in the emission maximum of BSA is observed on the addition of formamide (H-CO(NH{sub 2})), whereas a shift in the emission maximum only towards the red region results on the addition of acetamide (CH{sub 3}-CONH{sub 2}). Steady state emission spectral studies reveal that amides that possess a free NH{sub 2} and N(CH{sub 3}){sub 2} moiety result in fluorescence quenching and enhancement of BSA respectively. The 3D contour spectral studies of BSA with formamide exhibit a shift in the emission towards the red region accompanied with fluorescence quenching, which indicates that the tryptophan residues of the BSA are exposed to a more polar environment. Circular Dichroism (CD) studies of BSA with amides resulted in a gradual decrease in the α-helical content of BSA at 208 nm, which confirms that there is a conformational change in the native structure of BSA. Time-resolved fluorescence studies illustrate that the extent of buried trytophan moieties exposed to the aqueous phase on the addition of amides follows the order DMF<acetamide

  18. Overview of VOC emissions and chemistry from PTR-TOF-MS measurements during the SusKat-ABC campaign: high acetaldehyde, isoprene and isocyanic acid in wintertime air of the Kathmandu Valley

    Science.gov (United States)

    Sarkar, Chinmoy; Sinha, Vinayak; Kumar, Vinod; Rupakheti, Maheswar; Panday, Arnico; Mahata, Khadak S.; Rupakheti, Dipesh; Kathayat, Bhogendra; Lawrence, Mark G.

    2016-03-01

    The Kathmandu Valley in Nepal suffers from severe wintertime air pollution. Volatile organic compounds (VOCs) are key constituents of air pollution, though their specific role in the valley is poorly understood due to insufficient data. During the SusKat-ABC (Sustainable Atmosphere for the Kathmandu Valley-Atmospheric Brown Clouds) field campaign conducted in Nepal in the winter of 2012-2013, a comprehensive study was carried out to characterise the chemical composition of ambient Kathmandu air, including the determination of speciated VOCs, by deploying a proton transfer reaction time-of-flight mass spectrometer (PTR-TOF-MS) - the first such deployment in South Asia. In the study, 71 ion peaks (for which measured ambient concentrations exceeded the 2σ detection limit) were detected in the PTR-TOF-MS mass scan data, highlighting the chemical complexity of ambient air in the valley. Of the 71 species, 37 were found to have campaign average concentrations greater than 200 ppt and were identified based on their spectral characteristics, ambient diel profiles and correlation with specific emission tracers as a result of the high mass resolution (m / Δm > 4200) and temporal resolution (1 min) of the PTR-TOF-MS. The concentration ranking in the average VOC mixing ratios during our wintertime deployment was acetaldehyde (8.8 ppb) > methanol (7.4 ppb) > acetone + propanal (4.2 ppb) > benzene (2.7 ppb) > toluene (1.5 ppb) > isoprene (1.1 ppb) > acetonitrile (1.1 ppb) > C8-aromatics ( ˜ 1 ppb) > furan ( ˜ 0.5 ppb) > C9-aromatics (0.4 ppb). Distinct diel profiles were observed for the nominal isobaric compounds isoprene (m / z = 69.070) and furan (m / z = 69.033). Comparison with wintertime measurements from several locations elsewhere in the world showed mixing ratios of acetaldehyde ( ˜ 9 ppb), acetonitrile ( ˜ 1 ppb) and isoprene ( ˜ 1 ppb) to be among the highest reported to date. Two "new" ambient compounds, namely formamide (m / z = 46.029) and acetamide (m / z

  19. Criopreservação do sêmen testicular do teleósteo piau-açu Leporimus macrocephalus Testicular sperm cryopreservation of the teleost 'piau-açu' Leporinus macrocephalus

    Directory of Open Access Journals (Sweden)

    R.I.M.A. Ribeiro

    2003-02-01

    Full Text Available Avaliaram-se metodologias de criopreservação para o sêmen do piau-açu Leporinus macrocephalus (Teleostei, Anostomidae. O volume de sêmen coletado diretamente dos testículos de seis peixes (446,7±165,1g de peso corporal foi de 0,4±0,2 ml. Testou-se a toxicidade dos crioprotetores dimetilsulfóxido (DMSO, dimetilacetamida, propilenoglicol, etilenoglicol e metanol nas concentrações de 5%, 10% e 15%. DMSO, dimetilacetamida e propilenoglicol foram os menos tóxicos e, por isso, utilizados na criopreservação do sêmen. Para este teste, o sêmen foi diluído 1:8 (v:v em soluções de cada crioprotetor(8,9%, concentração final às quais adicionaram-se gema de ovo de galinha (8,9%, concentração final, glicose (5% e água destilada (75%. A mistura foi então envasada em palhetas de 5ml de capacidade e imediatamente colocada em botijão de vapor de nitrogênio líquido. A taxa de motilidade espermática pós-descongelamento mais alta (40,8± 13,6 % foi obtida com sêmen criopreservado em diluente contendo DMSO e ativado em solução de NaHCO3 119mM. A taxa de fertilização, correspondente a 84,3±9,4% do controle, foi obtida com ovócitos de piau-açu fertilizados com sêmen congelado em solução de DMSO (8%, concentração final.Methods for cryopreservation of 'piau-açu' Leporinus macrocephalus (Teleostei, Anostomidae sperm were evaluated. Sperm collected directly from the testes of six fish (446.7±165.1g of body weight yielded 0.4±0.2 ml. The toxicity of the cryoprotectants dimethyl sulphoxide (DMSO, dimethyl acetamide, propylene glycol, ethylene glycol and methanol, at concentrations of 5%, 10% and 15%, was tested. DMSO, dimethyl acetamide and propylene glycol were the least toxic and were used to freeze the sperm. Sperm was diluted 1:8 (v:v in solutions made of 8.9% (final concentration of one of those crioprotectants to which 8.9% (final concentration of chicken yolk egg, 5% glucose and 75% distilled water were added. The mixture

  20. Highly selective luminescent nanostructures for mitochondrial imaging and targeting

    Science.gov (United States)

    Fanizza, E.; Iacobazzi, R. M.; Laquintana, V.; Valente, G.; Caliandro, G.; Striccoli, M.; Agostiano, A.; Cutrignelli, A.; Lopedota, A.; Curri, M. L.; Franco, M.; Depalo, N.; Denora, N.

    2016-02-01

    Here a luminescent hybrid nanostructure based on functionalized quantum dots (QDs) is used as a fluorescent imaging agent able to target selectively mitochondria thanks to the molecular recognition of the translocator protein (TSPO). The selective targeting of such an 18 kDa protein mainly located in the outer mitochondrial membrane and overexpressed in several pathological states including neurodegenerative diseases and cancers may provide valuable information for the early diagnosis and therapy of human disorders. In particular, the rational design of amino functionalized luminescent silica coated QD nanoparticles (QD@SiO2 NPs) provides a versatile nanoplatform to anchor a potent and selective TSPO ligand, characterized by a 2-phenyl-imidazo[1,2-a]pyridine acetamide structure along with a derivatizable carboxylic end group, useful to conjugate the TSPO ligand and achieve TSPO-QD@SiO2 NPs by means of a covalent amide bond. The colloidal stability and optical properties of the proposed nanomaterials are comprehensively investigated and their potential as mitochondrial imaging agents is fully assessed. Sub-cellular fractionation, together with confocal laser scanning fluorescence microscopy and co-localization analysis of targeted TSPO-QD@SiO2 NPs in C6 glioma cells overexpressing the TSPO, proves the great potential of these multifunctional nanosystems as in vitro selective mitochondrial imaging agents.Here a luminescent hybrid nanostructure based on functionalized quantum dots (QDs) is used as a fluorescent imaging agent able to target selectively mitochondria thanks to the molecular recognition of the translocator protein (TSPO). The selective targeting of such an 18 kDa protein mainly located in the outer mitochondrial membrane and overexpressed in several pathological states including neurodegenerative diseases and cancers may provide valuable information for the early diagnosis and therapy of human disorders. In particular, the rational design of amino

  1. 一种水溶性氢氧根钌配合物的合成及其对乙腈的催化水化作用%Synthesis of a Water-Soluble Ruthenium Hydroxide Complex and Its Role in Catalytic Hydration of Acetonitrile

    Institute of Scientific and Technical Information of China (English)

    尹传奇; 刘珺; 柏正武

    2011-01-01

    以RuCl3·3H2O为原料合成了水溶性钌配合物[(bipy)2Ru(H2O)2](OTf)2(bipy=2,2'-bipyridine,Otf-=triflate),利用DBU(1,8-Diazabicyclo[5.4.0]undec-7-ene)脱质子化合成了水溶性氢氧根配合物[(bipy)2Ru(H2O)(OH)](OTf).研究了[(bipy)2Ru(H2O)(OH)](OTf)催化水化乙腈生成乙酰胺的反应.机理研究表明,催化循环的关键中间体为氧配位的酰亚胺配合物[(bipy)2Ru(CH3CN)(OCMe=NH)]+,经过生成[(bipy)2Ru(κ2-N,O-NH=CMeN=CMeO)]+、水亲核进攻开环生成{(bipy)2Ru[NH=C(OH)Me](OCMe=NH)}+、乙腈取代其NH=C(OH)Me配体产生乙酰胺,同时再生成[(bipy)2Ru-(CH3CN)(OCMe=NH)]+完成催化循环.%In the presence of DBU(1,8-Diazabicycloundec-7-ene),a novel water-soluble hydroxide ruthenium complex [(bipy)2Ru(H2O)(OH)](OTf) was synthesized by deprotonation of [(bipy)2Ru(H2O)2]-(OTf)2(bipy=2,2'-bipyridine,Otf-=triflate),which was prepared using RuCl3·3H2O as starting material.The hydration of acetonitrile to form acetamide catalyzed by [(bipy)2Ru(H2O)(OH)](OTf) was studied.O-bonded imido complex [(bipy)2Ru(N≡CCH3)(OCMe=NH)]+ is postulated to be the key intermediate,which then undergoes nucleophilic attack at the carbon atom of nitrile ligand to form [(bipy)2Ru(k2-N,ONH=CMeN=CMeO)]+.Ring-opening nucleophilic attack of [(bipy)2Ru(k2-N,O-NH=CMeN=CMeO)]+by water produces {(bipy)2Ru[NH=C(OH)Me](OCMe=NH)}+.The displacement of NH=C(OH)Me ligand in the latter complex by acetonitrile forms acetamide,and regenerates [(bipy)2Ru(N≡CCH3)-(OCMe=NH)]+ to fulfill catalytic cycle.

  2. Determination of tumour hypoxia with the PET tracer [{sup 18}F]EF3: improvement of the tumour-to-background ratio in a mouse tumour model

    Energy Technology Data Exchange (ETDEWEB)

    Christian, Nicolas; Bol, Anne; Bast, Marc de; Labar, Daniel; Lee, John; Mahy, Pierre; Gregoire, Vincent [Universite Catholique de Louvain, Center for Molecular Imaging and Experimental Radiotherapy, Brussels (Belgium)

    2007-09-15

    The 2-(2-nitroimidazol-1-yl)-N-(3,3,3-trifluoropropyl)acetamide (EF3) is a 2-nitroimidazole derivative which undergoes bioreductive activation under hypoxic conditions. Using the PET tracer [{sup 18}F]EF3 in mice, tumour-to-muscle ratios ranging from 1.3 to 3.5 were observed. This study investigated the impact of various interventions aimed at increasing [{sup 18}F]EF3 elimination, thus potentially increasing the tumour-to-noise ratio in mice, by increasing the renal filtration rate (spironolactone, furosemide), decreasing tubular re-absorption (metronidazole, ornidazole, amino acid solution) or stimulating gastro-intestinal elimination (phenobarbital). C3H mice were injected i.v. with an average of 12.95 MBq of [{sup 18}F]EF3. Drugs were injected i.v. 15 min before the tracer or daily 4 days prior to the experiment (phenobarbital). Anaesthetised mice were imaged from 30 to 300 min with a dedicated animal PET (Mosaic, Philips). Regions of interest were delineated around the tumour, bladder, heart, liver and leg muscle. Radioactivity was expressed as a percentage of injected activity per gram of tissue. Ornidazole decreased the urinary excretion and increased the liver uptake of [{sup 18}F]EF3, but without causing any changes in the other organs. Phenobarbital significantly increased the liver concentration and decreased radioactivity in blood and muscle without affecting the tracer uptake in tumour. Consequently, a small but non-significant increase in tumour-to-noise ratio was observed. Although some effects were observed with other drugs, they did not modify the tumour-to-noise ratio. Only phenobarbital induced a trend toward an increased tumour-to-noise ratio that could possibly be tested in the clinical situation. (orig.)

  3. Dialkylmethyl-2-(N,N-diisobutyl)acetamidoammonium iodide as a ruthenium selective ligand from nitric acid medium

    Energy Technology Data Exchange (ETDEWEB)

    Sharma, Shikha [Bio-Organic Division, Bhabha Atomic Research Center, Trombay, Mumbai 400085 (India); Ghosh, Sunil K., E-mail: ghsunil@barc.gov.in [Bio-Organic Division, Bhabha Atomic Research Center, Trombay, Mumbai 400085 (India); Sharma, Joti N., E-mail: jnsharma@barc.gov.in [Process Development Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400085 (India)

    2015-09-15

    Highlights: • A new class of quart-ammonium based ligands have been designed and synthesized. • Ligand showed high extractability and selectivity for Ru in nitric acid medium. • Results are better compared to other extractants reported so far. • The iodide ion played key role in extraction process. • The composition of the extracted complex was found to be L[Ru(NO)(NO{sub 3}){sub 3}I]. - Abstract: A new class of quaternary ammonium iodide based ligands with 2-(N,N-diisobutyl)acetamide as an alkyl appendage have been designed, synthesized and tested for their ability to extract ruthenium selectively from nitric acid medium. The 2-(N,N-diisobutyl)acetamido ammonium iodide with two propyl and a methyl substituents showed best results for the recovery of ruthenium. The optimized concentration of the solvent was found to be 0.2 M in 30% isodecyl alcohol/n-dodecane. The stoichiometry of the complex was ascertained by slope analysis method and was found to be 1:1 with respect to ligand L{sup +}I{sup −} and Ru(NO)(NO{sub 3}){sub 3}. Ruthenium formed an adduct of structure LRu(NO)(NO{sub 3}){sub 3}I in the extraction medium. Iodide ion played an important role in the formation of the stable and extractable complex of ruthenium. No extraction was observed when iodide was replaced by nitrate anion in the ligand. The ligand also showed good selectivity for ruthenium in the presence of other metal ions commonly found in nitric acid solutions of nuclear waste.

  4. Elucidation of the metabolic pathways and the resulting multiple metabolites of almorexant, a dual orexin receptor antagonist, in humans.

    Science.gov (United States)

    Dingemanse, Jasper; Hoever, Petra; Hoch, Matthias; Treiber, Alexander; Wagner-Redeker, Winfried; Miraval, Tommaso; Hopfgartner, Gérard; Shakeri-Nejad, Kasra

    2013-05-01

    Almorexant [(2R)-2-{(1S)-6, 7-dimethoxy-1-[2-(4-trifluoromethyl-phenyl)-ethyl]-3,4-dihydro-1H-isoquinolin-2-yl}-N-methyl-2-phenyl-acetamide], a tetrahydroisoquinoline derivative, is a dual orexin receptor antagonist with sleep-promoting properties in both animals and humans. This study investigated the disposition, metabolism, and elimination of almorexant in humans. After oral administration of a 200-mg dose of ¹⁴C-almorexant, almorexant was rapidly absorbed (Tmax = 0.8 hour), and the apparent terminal half-life (t(1/2)) was 17.8 hours. The radioactive dose was almost completely recovered with 78.0% of the administered radioactive dose found in feces and 13.5% in urine. Unchanged almorexant was not found in urine and represented 10% of the administered dose in feces. In total, 47 metabolites were identified of which 21 were shown to be present in plasma. There are four primary metabolites, the isomeric phenols M3 and M8, formed by demethylation, the aromatic isoquinolinium ion M5, formed by dehydrogenation, and M6, formed by oxidative dealkylation with loss of the phenylglycine moiety. Most of the subsequent products are formed by permutations of these primary metabolic reactions followed by conjugation of the intermediate phenols with glucuronic or sulfonic acid. The percentage of dose excreted in urine or feces for any of the metabolites did not exceed 10% of the administered radioactive dose, nor did any of the metabolites represent more than 10% of the total drug-related exposure. In conclusion, after rapid absorption, almorexant is extensively metabolized, and excretion of metabolites in feces is the predominant route of elimination in humans. PMID:23431113

  5. Runoff and drainage losses of atrazine, metribuzin, and metolachlor in three water management systems.

    Science.gov (United States)

    Gaynor, J D; Tan, C S; Drury, C F; Welacky, T W; Ng, H Y F; Reynolds, W D

    2002-01-01

    Rainfall can transport herbicides from agricultural land to surface waters, where they become an environmental concern. Tile drainage can benefit crop production by removing excess soil water but tile drainage may also aggravate herbicide and nutrient movement into surface waters. Water management of tile drains after planting may reduce tile drainage and thereby reduce herbicide losses to surface water. To test this hypothesis we calculated the loss of three herbicides from a field with three water management systems: free drainage (D), controlled drainage (CD), and controlled drainage with subsurface irrigation (CDS). The effect of water management systems on the dissipation of atrazine (6-chloro-N2-ethyl-N4-isopropyl-1,3,5-triazine-2,4-diamine), metribuzin [4-amino-6-(1,1-dimethylethyl)-3-(methylthio)-1,2,4-triazine-5(4H)-one), and metolachlor [2-chloro-N-(2-ethyl-6-methylphenyl)-N-(2-methoxy-1-methylethyl)acetamide] in soil was also monitored. Less herbicide was lost by surface runoff from the D and CD treatments than from CDS. The CDS treatment increased surface runoff, which transported more herbicide than that from D or CD treatments. In one year, the time for metribuzin residue to dissipate to half its initial value was shorter for CDS (33 d) than for D (43 d) and CD (46 d). The half-life of atrazine and metolachlor were not affected by water management. Controlled drainage with subsurface irrigation may increase herbicide loss through increased surface runoff when excessive rain is received soon after herbicide application. However, increasing soil water content in CDS may decrease herbicide persistence, resulting in less residual herbicide available for aqueous transport. PMID:11841063

  6. A polarizable QM/MM approach to the molecular dynamics of amide groups solvated in water

    Science.gov (United States)

    Schwörer, Magnus; Wichmann, Christoph; Tavan, Paul

    2016-03-01

    The infrared (IR) spectra of polypeptides are dominated by the so-called amide bands. Because they originate from the strongly polar and polarizable amide groups (AGs) making up the backbone, their spectral positions sensitively depend on the local electric fields. Aiming at accurate computations of these IR spectra by molecular dynamics (MD) simulations, which derive atomic forces from a hybrid quantum and molecular mechanics (QM/MM) Hamiltonian, here we consider the effects of solvation in bulk liquid water on the amide bands of the AG model compound N-methyl-acetamide (NMA). As QM approach to NMA we choose grid-based density functional theory (DFT). For the surrounding MM water, we develop, largely based on computations, a polarizable molecular mechanics (PMM) model potential called GP6P, which features six Gaussian electrostatic sources (one induced dipole, five static partial charge distributions) and, therefore, avoids spurious distortions of the DFT electron density in hybrid DFT/PMM simulations. Bulk liquid GP6P is shown to have favorable properties at the thermodynamic conditions of the parameterization and beyond. Lennard-Jones (LJ) parameters of the DFT fragment NMA are optimized by comparing radial distribution functions in the surrounding GP6P liquid with reference data obtained from a "first-principles" DFT-MD simulation. Finally, IR spectra of NMA in GP6P water are calculated from extended DFT/PMM-MD trajectories, in which the NMA is treated by three different DFT functionals (BP, BLYP, B3LYP). Method-specific frequency scaling factors are derived from DFT-MD simulations of isolated NMA. The DFT/PMM-MD simulations with GP6P and with the optimized LJ parameters then excellently predict the effects of aqueous solvation and deuteration observed in the IR spectra of NMA. As a result, the methods required to accurately compute such spectra by DFT/PMM-MD also for larger peptides in aqueous solution are now at hand.

  7. Evaluation of CLINDE as potent translocator protein (18 kDa) SPECT radiotracer reflecting the degree of neuroinflammation in a rat model of microglial activation

    Energy Technology Data Exchange (ETDEWEB)

    Arlicot, Nicolas; Duval, Stephanie; Guilloteau, Denis; Chalon, Sylvie [Inserm, U930, Tours (France); Universite Francois Rabelais, Tours (France); CHRU de Tours, Tours (France); Katsifis, Andrew; Mattner, Filomena [Australian Nuclear Science and Technology Organisation, Radiopharmaceuticals Research Institute, Sydney (Australia); Garreau, Lucette; Vergote, Jackie; Bodard, Sylvie [Inserm, U930, Tours (France); Universite Francois Rabelais, Tours (France)

    2008-12-15

    The translocator protein (TSPO; 18 kDa), the new name of the peripheral-type benzodiazepine receptor, is localised in mitochondria of glial cells and expressed in very low concentrations in normal brain. Their expression rises after microglial activation following brain injury. Accordingly, TSPO are potential targets to evaluate neuroinflammatory changes in a variety of CNS disorders. To date, only a few effective tools are available to explore TSPO by SPECT. We characterised here 6-chloro-2-(4'iodophenyl)-3-(N,N-diethyl)-imidazo[1,2-a]pyridine-3-acetamide or CLINDE in a rat model with different stages of excitotoxic lesion. Excitotoxicity was induced in male Wistar rats by unilateral intrastriatal injection of different amounts of quinolinic acid (75, 150 or 300 nmol). Six days later, two groups of rats (n = 5-6/group) were i.v. injected with [{sup 125}I]-CLINDE (0.4 MBq); one group being pre-injected with PK11195 (5 mg/kg). Brains were removed 30 min after tracer injection and the radioactivity of cerebral areas measured. Complementary ex vivo autoradiography, in vitro autoradiography ([{sup 3}H]-PK11195) and immunohistochemical studies (OX-42) were performed on brain sections. In the control group, [{sup 125}I]-CLINDE binding was significantly higher (p < 0.001) in lesioned than that in intact side. This binding disappeared in rats pre-treated with PK11195 (p<0.001), showing specific binding of CLINDE to TSPO. Ex vivo and in vitro autoradiographic studies and immunohistochemistry were consistent with this, revealing a spatial correspondence between radioactivity signal and activated microglia. Regression analysis yielded a positive relation between the ligand binding and the degree of neuroinflammation. These results demonstrate that CLINDE is suitable for TSPO in vivo SPECT imaging to explore their involvement in neurodegenerative disorders associated with microglial activation. (orig.)

  8. Characterization of a new degradation product of nifedipine formed on catalysis by atenolol: A typical case of alteration of degradation pathway of one drug by another.

    Science.gov (United States)

    Handa, Tarun; Singh, Saranjit; Singh, Inder Pal

    2014-02-01

    An increasing interest is being shown throughout the world on the use of fixed-dose combinations of drugs in the therapy of select diseases, like cardiovascular diseases, due to their multiple advantages. Though the main criterion for combining drugs in a single dosage form is the rationale, but consideration like stability of formulation is equally important, due to an added aspect of drug-drug interaction. The objective of this study was to evaluate interaction among the drugs in an antihypertensive combination of nifedipine and atenolol. Nifedipine is a known light sensitive drug, which degrades via intra-molecular mechanisms to nitro- and nitroso-pyridine analogs, along with a few minor secondary products that are formed through inter-molecular interactions amongst primary degradation products and their intermediates. Atenolol is reasonably stable weakly basic drug that is mainly hydrolyzed at acetamide terminal amide moiety to its corresponding carboxylic acid. To the best of our knowledge, there is no known information on chemical compatibility among the two drugs. The present study involved subjecting of nifedipine, atenolol and their combination to a variety of accelerated and stress conditions. HPLC studies revealed formation of a new product in the mixture of two drugs (∼2%), which was also generated from nifedipine alone, but at trace levels (<0.1%). The product was isolated by preparative chromatography and subjected to indepth studies for its characterization. Ultra-violet, FT-IR, mass spectrometric and nuclear magnetic resonance spectroscopic studies highlighted that the principal photo-degradation pathway of nifedipine was modified and diverted in the presence of atenolol. To verify the same, a study was conducted employing two other β-blockers with similar structures to atenolol, and the same product was formed in relatively higher quantity therein also. The new product is postulated to be produced as a result of rearrangement of hydroxylamine

  9. Synthesis and Antimicrobial Activity of Some Derivatives on the Basis (7-hydroxy-2-oxo-2H-chromen-4-yl-acetic Acid Hydrazide

    Directory of Open Access Journals (Sweden)

    Elizabeth Has-Schon

    2006-03-01

    Full Text Available (7-Hydroxy-2-oxo-2H-chromen-4-yl-acetic acid hydrazide (2 was prepared from (7-hydroxy-2-oxo-2H-chromen-4-yl-acetic acid ethyl ester (1 and 100% hydrazine hydrate. Compound 2, is the key intermediate for the synthesis of several series of new compounds such as Schiff’s bases 3a-l, formic acid N'-[2-(7-hydroxy-2-oxo-2H- chromen-4-ylacetyl] hydrazide (4, acetic acid N'-[2-(7-hydroxy-2-oxo-2H-chromen-4- yl-acetyl] hydrazide (5, (7-hydroxy-2-oxo-2H-chromen-4-yl-acetic acid N'-[2-(4- hydroxy-2-oxo-2H-chromen-3-yl-2-oxoethyl] hydrazide (6, 4-phenyl-1-(7-hydroxy-2- oxo-2H-chromen- 4-acetyl thiosemicarbazide (7, ethyl 3-{2-[2-(7-hydroxy-2-oxo-2H- chromen-4-yl-acetyl]hydrazono}butanoate (8, (7-hydroxy-2-oxo-2H-chromen-4-yl- acetic acid N'-[(4-trifluoromethylphenyliminomethyl] hydrazide (9 and (7-hydroxy-2- oxo-2H-chromen-4-ylacetic acid N'-[(2,3,4-trifluorophenylimino-methyl] hydrazide (10. Cyclo- condensation of compound 2 with pentane-2,4-dione gave 4-[2-(3,5- dimethyl-1H-pyrazol-1-yl-2-oxoethyl]-7-hydroxy-2H-chromen-2-one (11, while with carbon disulfide it afforded 7-hydroxy-4-[(5-mercapto-1,3,4-oxadiazol-2-ylmethyl]-2H- chromen-2-one (12 and with potassium isothiocyanate it gave 7-hydroxy-4-[(5- mercapto-4H-1,2,4-triazol-3-ylmethyl]-2H-chromen-2-one (14. Compound 7 was cyclized to afford 2-(7-hydroxy-2-oxo-2H-chromen-4-yl-N ́-(4-oxo-2-phenylimino- thiazolidin-3-yl acetamide (15.

  10. GVS-111 prevents oxidative damage and apoptosis in normal and Down's syndrome human cortical neurons.

    Science.gov (United States)

    Pelsman, Alejandra; Hoyo-Vadillo, Carlos; Gudasheva, Tatiana A; Seredenin, Sergei B; Ostrovskaya, Rita U; Busciglio, Jorge

    2003-05-01

    The neuroprotective activity of a novel N-acylprolyl-containing dipeptide analog of the nootropic 2-oxo-1-pyrrolidine acetamide (Piracetam) designated as GVS-111 (DVD-111/Noopept) was tested in two in vitro models of neuronal degeneration mediated by oxidative stress: normal human cortical neurons treated with H(2)O(2), and Down's syndrome (DS) cortical neurons. Incubation of normal cortical neurons with 50 microM H(2)O(2) for 1h resulted in morphological and structural changes consistent with neuronal apoptosis and in the degeneration of more than 60% of the neurons present in the culture. GVS-111 significantly increased neuronal survival after H(2)O(2)-treatment displaying a dose-dependent neuroprotective activity from 10nM to 100 microM, and an IC(50) value of 1.21+/-0.07 microM. GVS-111 inhibited the accumulation of intracellular free radicals and lipid peroxidation damage in neurons treated with H(2)O(2) or FeSO(4), suggesting an antioxidant mechanism of action. GVS-111 exhibited significantly higher neuroprotection compared to the standard cognition enhancer Piracetam, or to the antioxidants Vitamin E, propyl gallate and N-tert-butyl-2-sulpho-phenylnitrone (s-PBN). In DS cortical cultures, chronic treatment with GVS-111 significantly reduced the appearance of degenerative changes and enhanced neuronal survival. The results suggest that the neuroprotective effect of GVS-111 against oxidative damage and its potential nootropic activity may present a valuable therapeutic combination for the treatment of mental retardation and chronic neurodegenerative disorders. PMID:12711349

  11. Synthesis, characterization and luminescence properties of rare earth complexes with a new biphenylamide

    Energy Technology Data Exchange (ETDEWEB)

    Guo, Yan-Ling, E-mail: guoyl2004@163.com [School of Nuclear Science and Technology, Lanzhou University, Lanzhou 730000 (China); Dou, Wei; Wang, Yu-Jiao; Zhou, Xiao-Yan; Liu, Wei-Sheng [College of Chemistry and Chemical Engineering, Lanzhou University, Lanzhou 730000 (China)

    2013-03-15

    A new amide-based ligand derived from biphenyl, N,N-dibenzyl-2-{l_brace}2 Prime -[(dibenzylcarbamoyl)-methoxy]-biphenyl-2-yloxy{r_brace} -acetamide (L), and its complexes of rare earth picrates were synthesized. The complexes were characterized by elemental analysis, IR, {sup 1}H NMR, UV-Vis spectra and conductivity measurements. Under the excitation, the europium(III) complex exhibited characteristic emissions of europium. The luminescence properties of the europium(III) complex in solid state and in CHCl{sub 3}, acetone, acetonitrile and DMF were investigated. The lifetime of the {sup 5}D{sub 0} level of the Eu{sup 3+} ion in the complex is 0.68 ms. The quantum yield {Phi} of the europium picrate complex was found to be 2.54 Multiplication-Sign 10{sup -3} with quinine sulfate as reference. The lowest triplet state energy level of the ligand indicates that the triplet state energy level of the ligand matches better to the resonance level of Eu(III) than Tb(III) ion. - Highlights: Black-Right-Pointing-Pointer Synthesis of a new amide type podand and its lanthanide picrate complexes. Black-Right-Pointing-Pointer Characterization was done by elemental analysis, conductivity, IR, {sup 1}H NMR and UV-Vis. Black-Right-Pointing-Pointer Luminescence properties of Eu{sup 3+} complex were analyzed. Black-Right-Pointing-Pointer Triplet state energy level of ligand matches better to the resonance level of Eu{sup 3+} than Tb{sup 3+} ion.

  12. The genome of cultivated sweet potato contains Agrobacterium T-DNAs with expressed genes: An example of a naturally transgenic food crop.

    Science.gov (United States)

    Kyndt, Tina; Quispe, Dora; Zhai, Hong; Jarret, Robert; Ghislain, Marc; Liu, Qingchang; Gheysen, Godelieve; Kreuze, Jan F

    2015-05-01

    Agrobacterium rhizogenes and Agrobacterium tumefaciens are plant pathogenic bacteria capable of transferring DNA fragments [transfer DNA (T-DNA)] bearing functional genes into the host plant genome. This naturally occurring mechanism has been adapted by plant biotechnologists to develop genetically modified crops that today are grown on more than 10% of the world's arable land, although their use can result in considerable controversy. While assembling small interfering RNAs, or siRNAs, of sweet potato plants for metagenomic analysis, sequences homologous to T-DNA sequences from Agrobacterium spp. were discovered. Simple and quantitative PCR, Southern blotting, genome walking, and bacterial artificial chromosome library screening and sequencing unambiguously demonstrated that two different T-DNA regions (IbT-DNA1 and IbT-DNA2) are present in the cultivated sweet potato (Ipomoea batatas [L.] Lam.) genome and that these foreign genes are expressed at detectable levels in different tissues of the sweet potato plant. IbT-DNA1 was found to contain four open reading frames (ORFs) homologous to the tryptophan-2-monooxygenase (iaaM), indole-3-acetamide hydrolase (iaaH), C-protein (C-prot), and agrocinopine synthase (Acs) genes of Agrobacterium spp. IbT-DNA1 was detected in all 291 cultigens examined, but not in close wild relatives. IbT-DNA2 contained at least five ORFs with significant homology to the ORF14, ORF17n, rooting locus (Rol)B/RolC, ORF13, and ORF18/ORF17n genes of A. rhizogenes. IbT-DNA2 was detected in 45 of 217 genotypes that included both cultivated and wild species. Our finding, that sweet potato is naturally transgenic while being a widely and traditionally consumed food crop, could affect the current consumer distrust of the safety of transgenic food crops.

  13. SAGA complex components and acetate repression in Aspergillus nidulans.

    Science.gov (United States)

    Georgakopoulos, Paraskevi; Lockington, Robin A; Kelly, Joan M

    2012-11-01

    Alongside the well-established carbon catabolite repression by glucose and other sugars, acetate causes repression in Aspergillus nidulans. Mutations in creA, encoding the transcriptional repressor involved in glucose repression, also affect acetate repression, but mutations in creB or creC, encoding components of a deubiquitination system, do not. To understand the effects of acetate, we used a mutational screen that was similar to screens that uncovered mutations in creA, creB, and creC, except that glucose was replaced by acetate to identify mutations that were affected for repression by acetate but not by glucose. We uncovered mutations in acdX, homologous to the yeast SAGA component gene SPT8, which in growth tests showed derepression for acetate repression but not for glucose repression. We also made mutations in sptC, homologous to the yeast SAGA component gene SPT3, which showed a similar phenotype. We found that acetate repression is complex, and analysis of facA mutations (lacking acetyl CoA synthetase) indicates that acetate metabolism is required for repression of some systems (proline metabolism) but not for others (acetamide metabolism). Although plate tests indicated that acdX- and sptC-null mutations led to derepressed alcohol dehydrogenase activity, reverse-transcription quantitative real-time polymerase chain reaction showed no derepression of alcA or aldA but rather elevated induced levels. Our results indicate that acetate repression is due to repression via CreA together with metabolic changes rather than due to an independent regulatory control mechanism.

  14. Determination of drug-like properties of a novel antileishmanial compound: In vitro absorption, distribution, metabolism, and excretion studies

    Directory of Open Access Journals (Sweden)

    Mondal Susanta

    2009-01-01

    Full Text Available In drug discovery research, the compounds should not only to be potent and selective but also must possess acceptable pharmacokinetic properties such as absorption, distribution, metabolism, and excretion (ADME to increase success rate in clinical studies. Objective: Exploration of drug-like properties of 2-(2-methylquinolin-4-ylamino-N-phenyl acetamide, a potent antileishmanial compound by performing some in vitro ADME experiments along with validation of such studies. Materials and Methods: Experimental protocols were established and validated for stability (in PBS pH7.4, simulated gastric and intestinal fluid, solubility, permeability, distribution coefficient (Log D, plasma protein binding and metabolism by rat liver microsomes by using spectrophotometer or HPLC. Methods were considered valid if the results of the standard compounds matched with reported results or within acceptable range or with proper ranking (high-medium-low. Results: The compound was found to be stable (>95% remaining in all stability studies and aqueous solubility was 299.7 ± 6.42 μM. The parallel artificial membrane permeability assay (PAMPA indicated its medium permeability (Log Pe = -5.53 ± 0.01. The distribution coefficients (Log D in octanol/PBS and cyclohexane/PBS systems were found to be 0.54 and -1.33, respectively. The plasma protein binding study by the equilibrium dialysis method was observed to be 78.82 ± 0.13% while metabolism by Phase-I enzymes for 1 hour at 37°C revealed that 36.07 ± 4.15% of the compound remained after metabolism. Conclusion: The methods were found to be very useful for day-to-day ADME studies. All the studies with the antileishmanial compound ascertained that the compound bears optimum pharmacokinetic properties to be used orally as a potential drug for the treatment of leishmaniasis.

  15. DIRECT DETECTION OF COMPLEX ORGANIC PRODUCTS IN ULTRAVIOLET (Lyα) AND ELECTRON-IRRADIATED ASTROPHYSICAL AND COMETARY ICE ANALOGS USING TWO-STEP LASER ABLATION AND IONIZATION MASS SPECTROMETRY

    Energy Technology Data Exchange (ETDEWEB)

    Henderson, Bryana L.; Gudipati, Murthy S. [Science Division, Jet Propulsion Laboratory, California Institute of Technology, Pasadena, CA 91109 (United States)

    2015-02-10

    As discovery of complex molecules and ions in our solar system and the interstellar medium has proliferated, several groups have turned to laboratory experiments in an effort to simulate and understand these chemical processes. So far only infrared (IR) and ultraviolet (UV) spectroscopy has been able to directly probe these reactions in ices in their native, low-temperature states. Here we report for the first time results using a complementary technique that harnesses two-step two-color laser ablation and ionization to measure mass spectra of energetically processed astrophysical and cometary ice analogs directly without warming the ices—a method for hands-off in situ ice analysis. Electron bombardment and UV irradiation of H{sub 2}O, CH{sub 3}OH, and NH{sub 3} ices at 5 K and 70 K led to complex irradiation products, including HCO, CH{sub 3}CO, formamide, acetamide, methyl formate, and HCN. Many of these species, whose assignment was also strengthened by isotope labeling studies and correlate with IR-based spectroscopic studies of similar irradiated ices, are important ingredients for the building blocks of life. Some of them have been detected previously via astronomical observations in the interstellar medium and in cometary comae. Other species such as CH{sub 3}CO (acetyl) are yet to be detected in astrophysical ices or interstellar medium. Our studies suggest that electron and UV photon processing of astrophysical ice analogs leads to extensive chemistry even in the coldest reaches of space, and lend support to the theory of comet-impact-induced delivery of complex organics to the inner solar system.

  16. Lanthanide mixed-ligand complexes of the [Ln(CAPh)3(Phen)] and [LaxEu1-x(CAPh)3(Phen)] (CAPh = carbacylamidophosphate) type. A comparative study of their spectral properties.

    Science.gov (United States)

    Litsis, Olena O; Ovchynnikov, Vladimir A; Scherbatskii, Vasyl P; Nedilko, Sergiy G; Sliva, Tatiana Yu; Dyakonenko, Viktoriya V; Shishkin, Oleg V; Davydov, Valentine I; Gawryszewska, Paula; Amirkhanov, Vladimir M

    2015-09-21

    A series of complexes Ln(Pip)3(Phen) (Ln(iii) = La, Ce-Nd, Sm-Lu, Y; HPip (CAPh type ligand) = 2,2,2-trichloro-N-(dipiperidin-1-yl-phosphoryl)acetamide, Phen = 1,10-phenanthroline) has been synthesized. The lanthanum(iii) doped europium(iii) complexes ([LaxEu1-x(Pip)3(Phen)], x = 0.99, 0.95, 0.50) have been obtained by the co-crystallization method. The complexes have been characterized by means of X-ray diffraction, IR, (1)H and (31)P-NMR and absorption spectroscopy. Emission and excitation luminescence spectra were recorded at 295 and 77 K. The lifetime values (τ) for the emission of all europium complexes were determined. The (5)D0 luminescence quantum efficiency is 73-89%. The symmetries of the nearest europium surrounding in pure and doped complexes were evaluated from the Stark splitting of (5)D0-(7)FJ transitions. Crystal structures of [Ln(Pip)3(Phen)] (Ln = Nd (1), Eu (2) and Tb (3)) have been determined. Lattice parameters of the [Ln(Pip)3(Phen)] (Ln = Tb, Yb) and the doped [LaxEu1-x(Pip)3(Phen)] (x = 0.99, 0.95, 0.50) complexes have been measured. The presence of four polymorphs within a number of rare earth elements has been estimated: two in triclinic (Ln1 = La, Nd; Ln2 = Eu), one in the monoclinic (Ln3 = Tb) and one in the rhombic (Ln4 = Tb, Yb) symmetry. Complex 3 can be obtained in two crystal modifications: monoclinic and orthorhombic ones.

  17. Characterization of Disopyramide derivative ADD424042 as a non-cardiotoxic neuronal sodium channel blocker with broad-spectrum anticonvulsant activity in rodent seizure models.

    Science.gov (United States)

    Król, Marek; Ufnal, Marcin; Szulczyk, Bartłomiej; Podsadni, Piotr; Drapała, Adrian; Turło, Jadwiga; Dawidowski, Maciej

    2016-01-01

    It was reported that antiarrhythmic drugs (AADs) can be useful in controlling refractory seizures in humans or in enhancing the action of antiepileptic drugs (AEDs) in animal models. Disopyramide phosphate (DISO) is an AAD that blocks sodium channels in cardiac myocytes. We evaluated a DISO derivative, 2-(2-chlorophenyl)-2-(pyridin-2-yl)acetamide (ADD424042) for its anticonvulsant activity in a battery of rodent models of epileptic seizures. The compound displayed a broad spectrum of activity in the 'classical' models as well as in the models of pharmacoresistant seizures. Furthermore, ADD424042 showed good therapeutic indices between the anticonvulsant activity and the motor impairment. On the contrary, no anticonvulsant effects but severe lethality were observed in the primary anticonvulsant testing of the parent DISO. By performing the whole-cell voltage-clamp experiments in dispersed cortical neurons we demonstrated that ADD424042 decreased the maximal amplitude of voltage-gated sodium channels with an IC50 value in nM range. Moreover, the compound enhanced use-dependent block and decreased excitability in pyramidal neurons in the current-clamp experiments in cortical slices. Importantly, we found that ADD424042 possessed either no, or very small cardiotoxic effect. In contrast to DISO, ADD424042 did not produce any apparent changes in electrocardiogram (ECG) and arterial blood pressure recordings. ADD424042 had no effect on QT and corrected QT intervals, at a dose which was 15 times higher than ED50 for the anticonvulsant effect in the MES model. Taken together, these data suggest that ADD424042 has the potential to become a lead structure for novel broadly acting AEDs with wide margin of cardiac safety.

  18. Alternative Radioligands for Investigating the Molecular Pharmacology of Melatonin Receptors.

    Science.gov (United States)

    Legros, Céline; Brasseur, Chantal; Delagrange, Philippe; Ducrot, Pierre; Nosjean, Olivier; Boutin, Jean A

    2016-03-01

    Melatonin exerts a variety of physiologic activities that are mainly relayed through the melatonin receptors MT1 and MT2 Low expressions of these receptors in tissues have led to widespread experimental use of the agonist 2-[(125)I]-iodomelatonin as a substitute for melatonin. We describe three iodinated ligands: 2-(2-[(2-iodo-4,5-dimethoxyphenyl)methyl]-4,5-dimethoxy phenyl) (DIV880) and (2-iodo-N-2-[5-methoxy-2-(naphthalen-1-yl)-1H-pyrrolo[3,2-b]pyridine-3-yl])acetamide (S70254), which are specific ligands at MT2 receptors, and N-[2-(5-methoxy-1H-indol-3-yl)ethyl]iodoacetamide (SD6), an analog of 2-[(125)I]-iodomelatonin with slightly different characteristics. Here, we further characterized these new ligands with regards to their molecular pharmacology. We performed binding experiments, saturation assays, association/dissociation rate measurements, and autoradiography using sheep and rat tissues and recombinant cell lines. Our results showed that [(125)I]-S70254 is receptor, and can be used with both cells and tissue. This radioligand can be used in autoradiography. Similarly, DIV880, a partial agonist [43% of melatonin on guanosine 5'-3-O-(thio)triphosphate binding assay], selective for MT2, can be used as a tool to selectively describe the pharmacology of this receptor in tissue samples. The molecular pharmacology of both human melatonin receptors MT1 and MT2, using a series of 24 ligands at these receptors and the new radioligands, did not lead to noticeable variations in the profiles. For the first time, we described radiolabeled tools that are specific for one of the melatonin receptors (MT2). These tools are amenable to binding experiments and to autoradiography using sheep or rat tissues. These specific tools will permit better understanding of the role and implication in physiopathologic processes of the melatonin receptors. PMID:26759496

  19. Monotherapy for partial epilepsy: focus on levetiracetam

    Directory of Open Access Journals (Sweden)

    Antonio Gambardella

    2008-03-01

    Full Text Available Antonio Gambardella1,2, Angelo Labate1,2, Eleonora Colosimo1, Roberta Ambrosio1, Aldo Quattrone1,21Institute of Neurology, University Magna Græcia, Catanzaro, Italy; 2Institute of Neurological Sciences, National Research Council, Piano Lago di Mangone, Cosenza, ItalyAbstract: Levetiracetam (LEV, the S-enantiomer of alpha-ethyl-2-oxo-1-pyrollidine acetamide, is a recently licensed antiepileptic drug (AED for adjunctive therapy of partial seizures. Its mechanism of action is uncertain but it exhibits a unique profile of anticonvulsant activity in models of chronic epilepsy. Five randomized, double-blind, placebo-controlled trials enrolling adult or pediatric patients with refractory partial epilepsy have demonstrated the efficacy of LEV as adjunctive therapy, with a responder rate (≥50% reduction in seizure frequency of 28%–45%. Long-term efficacy studies suggest retention rates of 60% after one year, with 13% of patients seizure-free for 6 months of the study and 8% seizure-free for 1 year. More recent studies illustrated successful conversion to monotherapy in patients with refractory epilepsy, and its effectiveness as a single agent in partial epilepsy. LEV has also efficacy in generalized epilepsies. Adverse effects of LEV, including somnolence, lethargy, and dizziness, are generally mild and their occurrence rate seems to be not significantly different from that observed in placebo groups. LEV also has no clinically significant pharmacokinetic interactions with other AEDs, or with commonly prescribed medications. The combination of effective antiepileptic properties with a relatively mild adverse effect profile makes LEV an attractive therapy for partial seizures.Keywords: levetiracetam, partial epilepsy, antiepileptic drugs

  20. Production, purification and characterization of laccase from Pleurotus ostreatus grown on tomato pomace.

    Science.gov (United States)

    Freixo, Maria do Rosário; Karmali, Amin; Arteiro, José Maria

    2012-01-01

    A strain of Pleurotus ostreatus was grown in tomato pomace as sole carbon source for production of laccase. The culture of P. ostreatus revealed a peak of laccase activity (147 U/L of fermentation broth) on the 4th day of culture with a specific activity of 2.8 U/mg protein. Differential chromatographic behaviour of laccase was investigated on affinity chromatographic matrices containing either urea, acetamide, ethanolamine or IDA as affinity ligands. Laccase exhibited retention on such affinity matrices and it was purified on a Sepharose 6B-BDGE-urea column with final enzyme recoveries of about 60%, specific activity of 6.0 and 18.0 U/mg protein and purification factors in the range of 14-46. It was also possible to demonstrate that metal-free laccase did not adsorb to Sepharose 6B-BDGE-urea column which suggests that adsorption of native laccase on this affinity matrix was apparently due to the specific interaction of carbonyl groups available on the matrix with the active site Cu (II) ions of laccase. The kinetic parameters (V(max), K(m), K(cat), and K(cat)/K(m)) of the purified enzyme for several substrates were determined as well as laccase stability and optimum pH and temperature of enzyme activity. This is the first report describing the production of laccase from P. ostreatus grown on tomato pomace and purification of this enzyme based on affinity matrix containing urea as affinity ligand. PMID:22806800

  1. Organic Compounds Produced by Photolysis of Realistic Interstellar and Cometary Ice Analogs Containing Methanol

    Science.gov (United States)

    Bernstein, Max P.; Sandford, Scott A.; Allamandola, Louis J.; Chang, Sherwood; Scharberg, Maureen A.

    1995-11-01

    The infrared (IR) spectra of ultraviolet (UV) and thermally processed, methanol-containing interstellar/ cometary ice analogs at temperatures from 12 to 300 K are presented. Infrared spectroscopy, 1H and 13C nuclear magnetic resonance (NMR) spectroscopy, and gas chromatography-mass spectrometry indicate that CO (carbon monoxide), CO2 (carbon dioxide), CH4 (methane), HCO (the formyl radical), H2CO (formaldehyde), CH3CH2OH (ethanol), HC(=O)NH2 (formamide), CH3C(=O)NH2 (acetamide), and R-C=-N (nitriles) are formed. In addition, the organic materials remaining after photolyzed ice analogs have been warmed to room temperature contain (in rough order of decreasing abundance), (1) hexamethylenetetramine (HMT, C6H12N4), (2) ethers, alcohols, and compounds related to polyoxymethylene {POM, ( CH2O )n}, and (3) ketones {R-C(=O)-R'} and amides {H2NC(=O)-R}. Most of the carbon in these residues is thought to come from the methanol in the original ice. Deuterium and 13C isotopic labeling demonstrates that methanol is definitely the source of carbon in HMT. High concentrations of HMT in interstellar and cometary ices could have important astrophysical consequences. The ultraviolet photolysis of HMT frozen in H2O ice readily produces the "XCN" band observed in the spectra of protostellar objects and laboratory ices, as well as other nitriles. Thus, HMT may be a precursor of XCN and a source of CN in comets and the interstellar medium. Also, HMT is known to hydrolyze under acidic conditions to yield ammonia, formaldehyde, and amino acids. Thus, HMT may be a significant source of prebiogenic compounds on asteroidal parent bodies. A potential mechanism for the radiative formation of HMT in cosmic ices is outlined.

  2. 18F-EF5 PET Is Predictive of Response to Fractionated Radiotherapy in Preclinical Tumor Models.

    Science.gov (United States)

    Ali, Rehan; Apte, Sandeep; Vilalta, Marta; Subbarayan, Murugesan; Miao, Zheng; Chin, Frederick T; Graves, Edward E

    2015-01-01

    We evaluated the relationship between pre-treatment positron emission tomography (PET) using the hypoxic tracer 18F-[2-(2-nitro-1-H-imidazol-1-yl)-N-(2,2,3,3,3- pentafluoropropyl) acetamide] (18F-EF5) and the response of preclinical tumor models to a range of fractionated radiotherapies. Subcutaneous HT29, A549 and RKO tumors grown in nude mice were imaged using 18F-EF5 positron emission tomography (PET) in order to characterize the extent and heterogeneity of hypoxia in these systems. Based on these results, 80 A549 tumors were subsequently grown and imaged using 18F-EF5 PET, and then treated with one, two, or four fraction radiation treatments to a total dose of 10-40 Gy. Response was monitored by serial caliper measurements of tumor volume. Longitudinal post-treatment 18F-EF5 PET imaging was performed on a subset of tumors. Terminal histologic analysis was performed to validate 18F-EF5 PET measures of hypoxia. EF5-positive tumors responded more poorly to low dose single fraction irradiation relative to EF5-negative tumors, however both groups responded similarly to larger single fraction doses. Irradiated tumors exhibited reduced 18F-EF5 uptake one month after treatment compared to control tumors. These findings indicate that pre- treatment 18F-EF5 PET can predict the response of tumors to single fraction radiation treatment. However, increasing the number of fractions delivered abrogates the difference in response between tumors with high and low EF5 uptake pre-treatment, in agreement with traditional radiobiology. PMID:26431331

  3. 18F-EF5 PET Is Predictive of Response to Fractionated Radiotherapy in Preclinical Tumor Models.

    Directory of Open Access Journals (Sweden)

    Rehan Ali

    Full Text Available We evaluated the relationship between pre-treatment positron emission tomography (PET using the hypoxic tracer 18F-[2-(2-nitro-1-H-imidazol-1-yl-N-(2,2,3,3,3- pentafluoropropyl acetamide] (18F-EF5 and the response of preclinical tumor models to a range of fractionated radiotherapies. Subcutaneous HT29, A549 and RKO tumors grown in nude mice were imaged using 18F-EF5 positron emission tomography (PET in order to characterize the extent and heterogeneity of hypoxia in these systems. Based on these results, 80 A549 tumors were subsequently grown and imaged using 18F-EF5 PET, and then treated with one, two, or four fraction radiation treatments to a total dose of 10-40 Gy. Response was monitored by serial caliper measurements of tumor volume. Longitudinal post-treatment 18F-EF5 PET imaging was performed on a subset of tumors. Terminal histologic analysis was performed to validate 18F-EF5 PET measures of hypoxia. EF5-positive tumors responded more poorly to low dose single fraction irradiation relative to EF5-negative tumors, however both groups responded similarly to larger single fraction doses. Irradiated tumors exhibited reduced 18F-EF5 uptake one month after treatment compared to control tumors. These findings indicate that pre- treatment 18F-EF5 PET can predict the response of tumors to single fraction radiation treatment. However, increasing the number of fractions delivered abrogates the difference in response between tumors with high and low EF5 uptake pre-treatment, in agreement with traditional radiobiology.

  4. Characterization of Disopyramide derivative ADD424042 as a non-cardiotoxic neuronal sodium channel blocker with broad-spectrum anticonvulsant activity in rodent seizure models.

    Science.gov (United States)

    Król, Marek; Ufnal, Marcin; Szulczyk, Bartłomiej; Podsadni, Piotr; Drapała, Adrian; Turło, Jadwiga; Dawidowski, Maciej

    2016-01-01

    It was reported that antiarrhythmic drugs (AADs) can be useful in controlling refractory seizures in humans or in enhancing the action of antiepileptic drugs (AEDs) in animal models. Disopyramide phosphate (DISO) is an AAD that blocks sodium channels in cardiac myocytes. We evaluated a DISO derivative, 2-(2-chlorophenyl)-2-(pyridin-2-yl)acetamide (ADD424042) for its anticonvulsant activity in a battery of rodent models of epileptic seizures. The compound displayed a broad spectrum of activity in the 'classical' models as well as in the models of pharmacoresistant seizures. Furthermore, ADD424042 showed good therapeutic indices between the anticonvulsant activity and the motor impairment. On the contrary, no anticonvulsant effects but severe lethality were observed in the primary anticonvulsant testing of the parent DISO. By performing the whole-cell voltage-clamp experiments in dispersed cortical neurons we demonstrated that ADD424042 decreased the maximal amplitude of voltage-gated sodium channels with an IC50 value in nM range. Moreover, the compound enhanced use-dependent block and decreased excitability in pyramidal neurons in the current-clamp experiments in cortical slices. Importantly, we found that ADD424042 possessed either no, or very small cardiotoxic effect. In contrast to DISO, ADD424042 did not produce any apparent changes in electrocardiogram (ECG) and arterial blood pressure recordings. ADD424042 had no effect on QT and corrected QT intervals, at a dose which was 15 times higher than ED50 for the anticonvulsant effect in the MES model. Taken together, these data suggest that ADD424042 has the potential to become a lead structure for novel broadly acting AEDs with wide margin of cardiac safety. PMID:26441377

  5. Atmospheric pressure ionization-tandem mass spectrometry of the phenicol drug family.

    Science.gov (United States)

    Alechaga, Élida; Moyano, Encarnación; Galceran, M Teresa

    2013-11-01

    In this work, the mass spectrometry behaviour of the veterinary drug family of phenicols, including chloramphenicol (CAP) and its related compounds thiamphenicol (TAP), florfenicol (FF) and FF amine (FFA), was studied. Several atmospheric pressure ionization sources, electrospray (ESI), atmospheric pressure chemical ionization and atmospheric pressure photoionization were compared. In all atmospheric pressure ionization sources, CAP, TAP and FF were ionized in both positive and negative modes; while for the metabolite FFA, only positive ionization was possible. In general, in positive mode, [M + H](+) dominated the mass spectrum for FFA, while the other compounds, CAP, TAP and FF, with lower proton affinity showed intense adducts with species present in the mobile phase. In negative mode, ESI and atmospheric pressure photoionization showed the deprotonated molecule [M-H](-), while atmospheric pressure chemical ionization provided the radical molecular ion by electron capture. All these ions were characterized by tandem mass spectrometry using the combined information obtained by multistage mass spectrometry and high-resolution mass spectrometry in a quadrupole-Orbitrap instrument. In general, the fragmentation occurred via cyclization and losses or fragmentation of the N-(alkyl)acetamide group, and common fragmentation pathways were established for this family of compounds. A new chemical structure for the product ion at m/z 257 for CAP, on the basis of the MS(3) and MS(4) spectra is proposed. Thermally assisted ESI and selected reaction monitoring are proposed for the determination of these compounds by ultra high-performance liquid chromatography coupled to tandem mass spectrometry, achieving instrumental detection limits down to 0.1 pg.

  6. DMAC and NMP as Electrolyte Additives for Li-Ion Cells

    Science.gov (United States)

    Smart, Marshall; Bugga, Ratnakumar; Lucht, Brett

    2008-01-01

    Dimethyl acetamide (DMAC) and N-methyl pyrrolidinone (NMP) have been found to be useful as high-temperature-resilience-enhancing additives to a baseline electrolyte used in rechargeable lithium-ion electrochemical cells. The baseline electrolyte, which was previously formulated to improve low-temperature performance, comprises LiPF6 dissolved at a concentration of 1.0 M in a mixture comprising equal volume proportions of ethylene carbonate, diethyl carbonate, and dimethyl carbonate. This and other electrolytes comprising lithium salts dissolved in mixtures of esters (including alkyl carbonates) have been studied in continuing research directed toward extending the lower limits of operating temperatures and, more recently, enhancing the high-temperature resilience of such cells. This research at earlier stages, and the underlying physical and chemical principles, were reported in numerous previous NASA Tech Briefs articles. Although these electrolytes provide excellent performance at low temperatures (typically as low as -40 C), when the affected Li-ion cells are subjected to high temperatures during storage and cycling, there occur irreversible losses of capacity accompanied by power fade and deterioration of low-temperature performance. The term "high-temperature resilience" signifies, loosely, the ability of a cell to resist such deterioration, retaining as much as possible of its initial charge/discharge capacity during operation or during storage in the fully charged condition at high temperature. For the purposes of the present development, a temperature is considered to be high if it equals or exceeds the upper limit (typically, 30 C) of the operating-temperature range for which the cells in question are generally designed.

  7. Degradation of 2,6-di-tert-butylphenol by an isolated high-efficiency bacterium strain

    Institute of Scientific and Technical Information of China (English)

    ZHANG Ya-lei; FANG Zhen-wei; XU De-qiang; XIAO Yi-ping; ZHAO Jian-fu; QIANG Zhi-min

    2005-01-01

    An aerobic bacterium strain, F-3-4, capable of effectively degrading 2,6-di-tert-butylphenol (2, 6-DTBP), was isolated and screened out from an acrylic fiber wastewater and the biofilm in the wastewater treatment facilities. This strain was identified as Alcaligenes sp. through morphological, physiological and biochemical examinations. After cultivation, the strain was enhanced by 26.3% in its degradation capacity for 2,6-DTBP. Results indicated that the strain was able to utilize 2,6-DTBP, lysine, lactamine, citrate, n-utenedioic acid and maiic acid as the sole carbon and energy source, alkalinize acetamide, asparagine, L-histidine, acetate, citrate and propionate,but failed to utilize glucose, D-fructose, D-seminose, D-xylose, serine and phenylalanine as the sole carbon and energy source. The optimal growth conditions were determined to be: temperature 37 ℃, pH 7.0, inoculum size 0.1% and shaker rotary speed 250 r/min.Under the optimal conditions, the degradation kinetics of 2,6-DTBP with an initial concentration of 100 mg/L was studied. Results indicated that 62.4% of 2,6-DTBP was removed after 11 d. The degradation kinetics could be expressed by Eckenfelder equation with a half life of 9.38 d. In addition, the initial concentration of 2,6-DTBP played an important role on the degradation ability of the strain. The maximum initial concentration of 2,6-DTBP was determined to be 200 mg/L. Above this level, the strain was overloaded and exhibited significant inhibition.

  8. Optically transparent hydrogels from an auxin-amino-acid conjugate super hydrogelator and its interactions with an entrapped dye.

    Science.gov (United States)

    Reddy, Amarendar; Sharma, Aashish; Srivastava, Aasheesh

    2012-06-11

    Low-molecular-weight organic hydrogelators (LMHGs) that can rigidify water into soft materials are desirable in various applications. Herein, we report the excellent hydrogelating properties of a simple synthetic auxin-amino-acid conjugate, naphthalene-1-acetamide of L-phenylalanine (1-NapF, M(w)=333.38 Da), which gelated water even at 0.025 wt %, thereby making it the most-efficient LMHG known. Optically transparent gels that exhibited negligible scattering in the range 350-900 nm were obtained. A large shift from the theoretical pK(a) value of the gelator was observed. The dependence of the minimum gelator concentration (MGC) and the gel-melting temperatures on the pH value indicated the importance of H-bonding between the carboxylate groups on adjacent phenylalanine molecules in the gelator assembly. FTIR spectroscopy of the xerogels showed a β-sheet-like assembly of the gelator. Variable-temperature (1)H NMR spectroscopy demonstrated that π stacking of the aromatic residues was also partly involved in the gelator assembly. TEM of the xerogel showed the presence of a dense network of thin, high-aspect-ratio fibrillar assemblies with diameters of about 5 nm and lengths that exceeded a few microns. Rheology studies showed the formation of stable gels. The entrapment of water-soluble dyes afforded extremely fluorescent gels that involved the formation of J-aggregates by the dye within gel. A strong induced-CD band established that the RhoB molecules were interacting closely with the chiral gelator aggregates. H-bonding and electrostatic interactions, rather than intercalation, seemed to be involved in RhoB binding. The addition of chaotropic reagents, as well as increasing the pH value, disassembled the gel and promoted the release of the entrapped dye with zero-order kinetics. PMID:22532500

  9. Revealing the biotechnological potential of Delftia sp. JD2 by a genomic approach

    Directory of Open Access Journals (Sweden)

    María A. Morel

    2016-04-01

    Full Text Available Delftia sp. JD2 is a chromium-resistant bacterium that reduces Cr(VI to Cr(III, accumulates Pb(II, produces the phytohormone indole-3-acetic acid and siderophores, and increases the plant growth performance of rhizobia in co-inoculation experiments. We aimed to analyze the biotechnological potential of JD2 using a genomic approach. JD2 has a genome of 6.76Mb, with 6,051 predicted protein coding sequences and 93 RNA genes (tRNA and rRNA. The indole-acetamide pathway was identified as responsible for the synthesis of indole-3-acetic acid. The genetic information involved in chromium resistance (the gene cluster, chrBACF, was found. At least 40 putative genes encoding for TonB-dependent receptors, probably involved in the utilization of siderophores and biopolymers, and genes for the synthesis, maturation, exportation and uptake of pyoverdine, and acquisition of Fe-pyochelin and Fe-enterobactin were also identified. The information also suggests that JD2 produce polyhydroxybutyrate, a carbon reserve polymer commonly used for manufacturing petrochemical free bioplastics. In addition, JD2 may degrade lignin-derived aromatic compounds to 2-pyrone-4,6-dicarboxylate, a molecule used in the bio-based polymer industry. Finally, a comparative genomic analysis of JD2, Delftia sp. Cs1-4 and Delftia acidovorans SPH-1 is also discussed. The present work provides insights into the physiology and genetics of a microorganism with many potential uses in biotechnology.

  10. Dielectric relaxation of binary polar liquid mixture measured in benzene at 10 GHz frequency

    Indian Academy of Sciences (India)

    S Sahoo; K Dutta; S Acharyya; S K Sit

    2008-03-01

    The dielectric relaxation times 's and dipole moments 's of the binary () polar liquid mixture of N,N-dimethyl acetamide (DMA) and acetone (Ac) dissolved in benzene (i) are estimated from the measured real ′ and imaginary ″ parts of complex high frequency conductivity * of the solution for different weight fractions 's of 0.0, 0.3, 0.5, 0.7 and 1.0 mole fractions of Ac and temperatures (25, 30, 35 and 40°C) respectively under 9.88 GHz electric field. 's are obtained from the ratio of slopes of ″ - and ′ - curves at → 0 as well as linear slope of ″ - ′ curves of the existing method (Murthy et al, 1989) in order to eliminate polar-polar interaction in the latter case. The calculated 's are in excellent agreement with the reported 's due to Gopalakrishna's method. 's are also estimated from slopes 's of total conductivity - curves at → 0 and the values agree well with the reported 's from G.K. method. The variation of 's and 's with of Ac reveals that solute-solute molecular association occurs within 0.0-0.3 of Ac beyond which solute-solvent molecular association is predicted. The theoretical dipole moments theo's are calculated from bond angles and bond moments to have exact 's only to show the presence of inductive, mesomeric and electromeric effects in the substituent polar groups. The thermodynamic energy parameters are estimated from ln () against 1/ linear curve from Eyring's rate theory to know the molecular dynamics of the system and to establish the fact that the mixture obeys the Debye-Smyth relaxation mechanism.

  11. About the detection of urea in the interstellar medium: the energetic aspect

    Science.gov (United States)

    Fourré, I.; Rosset, L.; Chevreau, H.; Ellinger, Y.

    2016-05-01

    Context. The results of an observational search for gas phase urea, (NH2)2CO toward the Sgr B2-LMH region, have been reported recently. In spite of strong presumptions, whether it is urea or another species (for example an isomer) seems to remain a pending question. Aims: In this note, we consider the energetic aspect of this would-be detection by addressing the relative stabilities of the 22 isomers that can possibly be formed with the CH4N2O set of atoms. By extension, we also consider the 22 sulphur analogues of CH4N2S chemical formula. Methods: The question was first addressed by means of quantum density functional theory (DFT) simulations. The hybrid B3LYP functional was used throughout. The geometries of the 44 molecules part of this survey were fully optimized and verified to be real minima by vibrational analysis. The lowest isomers found this way were then reconsidered in higher level post Hartree-Fock MP2 and coupled cluster CCSD and CCSD(T) calculations to derive more accurate energy differences and dipole moments, whose knowledge is crucial for interpreting micro- and millimetre-wave spectra. Results: We found that urea and thio-urea are the most stable compounds in their respective families. The closest isomers on the energy scale are the iminol tautomeric forms, HN=COH-NH2 and HN=CSH-NH2, whose rotational constants and dipole moments have also been determined. Conclusions: That urea is the lowest energy isomer possibly formed is a strong argument making the detection of this species more than probable. After formamide and acetamide, this result confirms the greatest stability of the -[NH-C=O]- linkage, underlining the interest of the minimum energy criterion as a tool for the primary search of target molecules. Additionally, thio-urea should the analogue to search for.

  12. Comparison of field-scale herbicide runoff and volatilization losses: an eight-year field investigation.

    Science.gov (United States)

    Gish, Timothy J; Prueger, John H; Daughtry, Craig S T; Kustas, William P; McKee, Lynn G; Russ, Andrew L; Hatfield, Jerry L

    2011-01-01

    An 8-yr study was conducted to better understand factors influencing year-to-year variability in field-scale herbicide volatilization and surface runoff losses. The 21-ha research site is located at the USDA-ARS Beltsville Agricultural Research Center in Beltsville, MD. Site location, herbicide formulations, and agricultural management practices remained unchanged throughout the duration of the study. Metolachlor [2-chloro--(2-ethyl-6-methylphenyl)--(2-methoxy-1-methylethyl) acetamide] and atrazine [6-chloro--ethyl--(1-methylethyl)-1,3,5-triazine-2,4-diamine] were coapplied as a surface broadcast spray. Herbicide runoff was monitored from a month before application through harvest. A flux gradient technique was used to compute volatilization fluxes for the first 5 d after application using herbicide concentration profiles and turbulent fluxes of heat and water vapor as determined from eddy covariance measurements. Results demonstrated that volatilization losses for these two herbicides were significantly greater than runoff losses ( < 0.007), even though both have relatively low vapor pressures. The largest annual runoff loss for metolachlor never exceeded 2.5%, whereas atrazine runoff never exceeded 3% of that applied. On the other hand, herbicide cumulative volatilization losses after 5 d ranged from about 5 to 63% of that applied for metolachlor and about 2 to 12% of that applied for atrazine. Additionally, daytime herbicide volatilization losses were significantly greater than nighttime vapor losses ( < 0.05). This research confirmed that vapor losses for some commonly used herbicides frequently exceeds runoff losses and herbicide vapor losses on the same site and with the same management practices can vary significantly year to year depending on local environmental conditions.

  13. DIRECT DETECTION OF COMPLEX ORGANIC PRODUCTS IN ULTRAVIOLET (Lyα) AND ELECTRON-IRRADIATED ASTROPHYSICAL AND COMETARY ICE ANALOGS USING TWO-STEP LASER ABLATION AND IONIZATION MASS SPECTROMETRY

    International Nuclear Information System (INIS)

    As discovery of complex molecules and ions in our solar system and the interstellar medium has proliferated, several groups have turned to laboratory experiments in an effort to simulate and understand these chemical processes. So far only infrared (IR) and ultraviolet (UV) spectroscopy has been able to directly probe these reactions in ices in their native, low-temperature states. Here we report for the first time results using a complementary technique that harnesses two-step two-color laser ablation and ionization to measure mass spectra of energetically processed astrophysical and cometary ice analogs directly without warming the ices—a method for hands-off in situ ice analysis. Electron bombardment and UV irradiation of H2O, CH3OH, and NH3 ices at 5 K and 70 K led to complex irradiation products, including HCO, CH3CO, formamide, acetamide, methyl formate, and HCN. Many of these species, whose assignment was also strengthened by isotope labeling studies and correlate with IR-based spectroscopic studies of similar irradiated ices, are important ingredients for the building blocks of life. Some of them have been detected previously via astronomical observations in the interstellar medium and in cometary comae. Other species such as CH3CO (acetyl) are yet to be detected in astrophysical ices or interstellar medium. Our studies suggest that electron and UV photon processing of astrophysical ice analogs leads to extensive chemistry even in the coldest reaches of space, and lend support to the theory of comet-impact-induced delivery of complex organics to the inner solar system

  14. Interactions between polyacrylonitrile and solvents: density functional theory study and two-dimensional infrared correlation analysis.

    Science.gov (United States)

    Wu, Qing-Yun; Chen, Xiao-Na; Wan, Ling-Shu; Xu, Zhi-Kang

    2012-07-19

    Polyacrylonitrile (PAN) is a semicrystalline polymer with high polarity and is usually processed from solutions. Selected solvents for processing influence both the structure and properties of PAN products. We describe the interactions between PAN and various solvents by theoretical calculation based on density functional theories (DFT), and by experimental methods of Fourier transform infrared (FTIR) spectra and two-dimensional infrared (2D-IR) correlation analysis. The selected solvents include dimethyl sulfone (DMSO2), dimethyl sulfoxide (DMSO), ethylene carbonate (EC), propylene carbonate (PC), N,N-dimethyl formamide (DMF), and N,N-dimethyl acetamide (DMAc). Calculation results show that the PAN model monomer (PAN') interacts with each solvent through dipole-dipole interaction and formed PAN'-solvent complexes. Each complex displays an antiparallel alignment of interacting pair between the C≡N group of PAN' and the polar group of solvent molecule (S═O or C═O group). The calculated binding energies (ΔE) reveal that PAN' preferentially interacts with solvent in the order of DMSO2 > DMSO > EC > PC > DMF > DMAc. Red shifts of vibration frequencies are observed for C≡N, S═O, and C═O stretching bands. The C≡N stretching band shifts from 2245 cm(-1) in PAN to 2240, 2242, and 2241 cm(-1) in PAN-DMSO, PAN-EC, and PAN-DMF mixtures, respectively, indicating the existence of PAN-solvent interactions. Moreover, 2D-IR correlation analysis shows that as the PAN content increases, DMSO molecules vary prior to PAN-DMSO complexes, and change earlier than PAN bulk. However, PAN-EC and PAN-DMF mixtures follow the order of PAN bulk > PAN-solvent complexes > solvent molecules. This combination of theoretical simulation and experimental characterization is useful in selection of solvents for PAN or even other polar polymers and can provide an insight into the physical behavior of PAN-solvent complexes. PMID:22702536

  15. Calcium-activated potassium channels in insect pacemaker neurons as unexpected target site for the novel fumigant dimethyl disulfide.

    Science.gov (United States)

    Gautier, Hélène; Auger, Jacques; Legros, Christian; Lapied, Bruno

    2008-01-01

    Dimethyl disulfide (DMDS), a plant-derived insecticide, is a promising fumigant as a substitute for methyl bromide. To further understand the mode of action of DMDS, we examined its effect on cockroach octopaminergic neurosecretory cells, called dorsal unpaired median (DUM) neurons, using whole-cell patch-clamp technique, calcium imaging and antisense oligonucleotide strategy. At low concentration (1 microM), DMDS modified spontaneous regular spike discharge into clear bursting activity associated with a decrease of the amplitude of the afterhyperpolarization. This effect led us to suspect alterations of calcium-activated potassium currents (IKCa) and [Ca(2+)](i) changes. We showed that DMDS reduced amplitudes of both peak transient and sustained components of the total potassium current. IKCa was confirmed as a target of DMDS by using iberiotoxin, cadmium chloride, and pSlo antisense oligonucleotide. In addition, we showed that DMDS induced [Ca(2+)](i) rise in Fura-2-loaded DUM neurons. Using calcium-free solution, and (R,S)-(3,4-dihydro-6,7-dimethoxy-isoquinoline-1-yl)-2-phenyl-N,N-di-[2-(2,3,4-trimethoxy-phenyl)ethyl]-acetamide (LOE 908) [an inhibitor of transient receptor potential (TRP)gamma], we demonstrated that TRPgamma initiated calcium influx. By contrast, omega-conotoxin GVIA (an inhibitor of N-type high-voltage-activated calcium channels), did not affect the DMDS-induced [Ca(2+)](i) rise. Finally, the participation of the calcium-induced calcium release mechanism was investigated using thapsigargin, caffeine, and ryanodine. Our study revealed that DMDS-induced elevation in [Ca(2+)](i) modulated IKCa in an unexpected bell-shaped manner via intracellular calcium. In conclusion, DMDS affects multiple targets, which could be an effective way to improve pest control efficacy of fumigation. PMID:17942746

  16. Study on the polyimide film and fiber%聚酰亚胺薄膜及纤维的探索研究

    Institute of Scientific and Technical Information of China (English)

    潘晓娣; 钱明球; 虞鑫海; 赵炯心

    2015-01-01

    The high viscous polyamic acid solution was prepared by the polycondensation reaction with pyrom-ellitic dianhydride (PMDA), 4,4′-diaminodiphenyl ether (4,4′-ODA) and homemade monomer in the strong po-lar aprotic organic solvent N, N-dimethyl acetamide ( DMAc) , and the corresponding transparent polyimide film which has good tensile strength and good elongation was obtained by thermal imidization of PAA thin layer.Mean-while, the PAA solution was spun into PAA fiber by wet spinning process, and finally the PI fibers whose fracture intensity can reach 3.67 cN/dtex was also obtained by thermal imidization and hot drawing.%利用均苯四甲酸二酐(PMDA)、4,4′-二氨基二苯醚(4,4′-ODA)和自制三单体在强极性非质子有机溶剂 N, N-二甲基乙酰胺( DMAc)中进行共缩聚反应,制得高粘度的聚酰胺酸( PAA)溶液,经涂膜、热亚胺化,得到坚韧透明的聚酰亚胺( PI)薄膜,其具有较好的拉伸断裂强度和合适的伸长率;同时将得到的PAA溶液进行湿法纺丝,制成 PAA纤维,采用热亚胺化和高温拉伸的方法制得PI纤维,其断裂强度能达到3.67 cN/dtex。

  17. Pharmacokinetics and Disposition of the Thiouracil Derivative PF-06282999, an Orally Bioavailable, Irreversible Inactivator of Myeloperoxidase Enzyme, Across Animals and Humans.

    Science.gov (United States)

    Dong, Jennifer Q; Varma, Manthena V; Wolford, Angela; Ryder, Tim; Di, Li; Feng, Bo; Terra, Steven G; Sagawa, Kazuko; Kalgutkar, Amit S

    2016-02-01

    The thiouracil derivative PF-06282999 [2-(6-(5-chloro-2-methoxyphenyl)-4-oxo-2-thioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamide] is an irreversible inactivator of myeloperoxidase and is currently in clinical trials for the potential treatment of cardiovascular diseases. Concerns over idiosyncratic toxicity arising from bioactivation of the thiouracil motif to reactive species in the liver have been largely mitigated through the physicochemical (molecular weight, lipophilicity, and topological polar surface area) characteristics of PF-06282999, which generally favor elimination via nonmetabolic routes. To test this hypothesis, pharmacokinetics and disposition studies were initiated with PF-06282999 using animals and in vitro assays, with the ultimate goal of predicting human pharmacokinetics and elimination mechanisms. Consistent with its physicochemical properties, PF-06282999 was resistant to metabolic turnover from liver microsomes and hepatocytes from animals and humans and was devoid of cytochrome P450 inhibition. In vitro transport studies suggested moderate intestinal permeability and minimal transporter-mediated hepatobiliary disposition. PF-06282999 demonstrated moderate plasma protein binding across all of the species. Pharmacokinetics in preclinical species characterized by low to moderate plasma clearances, good oral bioavailability at 3- to 5-mg/kg doses, and renal clearance as the projected major clearance mechanism in humans. Human pharmacokinetic predictions using single-species scaling of dog and/or monkey pharmacokinetics were consistent with the parameters observed in the first-in-human study, conducted in healthy volunteers at a dose range of 20-200 mg PF-06282999. In summary, disposition characteristics of PF-06282999 were relatively similar across preclinical species and humans, with renal excretion of the unchanged parent emerging as the principal clearance mechanism in humans, which was anticipated based on its physicochemical properties and

  18. Antithrombotic properties of SSR182289A, a new, orally active thrombin inhibitor.

    Science.gov (United States)

    Lorrain, J; Millet, L; Lechaire, I; Lochot, S; Ferrari, P; Visconte, C; Sainte-Marie, M; Lunven, C; Berry, C N; Schaeffer, P; Herbert, J-M; O'Connor, S E

    2003-02-01

    N-[3-[[[(1S)-4-(5-Amino-2-pyridinyl)-1-[[4-difluoromethylene)-1-piperidinyl]carbonyl]butyl]amino]sulfonyl][1,1'-biphenyl]-2-yl]acetamide hydrochloride (SSR182289A) is a novel, potent, and selective thrombin inhibitor. We have examined the antithrombotic properties of SSR182289A administered by i.v. and p.o. routes in several different animal thrombosis models in comparison with reference antithrombotic agents. Oral administration of SSR182289A produced dose-related antithrombotic effects in the following models; rat venous thrombosis (ED(50) 0.9 mg/kg p.o.), rat silk thread arterio-venous (AV) shunt (ED(50) 3.8 mg/kg p.o.), rat thromboplastin-induced AV shunt (ED(50) 3.1 mg/kg p.o.), rat carotid artery thrombosis (ED(200) 5.9 mg/kg p.o.), and rabbit venous thrombosis (ED(50) 7.5 mg/kg p.o.). Administered as an i.v. bolus, SSR182289A showed antithrombotic activity in the above models with ED(50)/ED(200) values in the range of 0.2 to 1.9 mg/kg i.v. SSR182289A increased rat tail transection bleeding time at doses > or =10 mg/kg p.o. In the rat thromboplastin-induced AV shunt model, SSR182289A 10 mg/kg p.o. produced marked antithrombotic effects at 30, 60, 120, and 240 min after administration. Hence, SSR182289A demonstrates potent oral antithrombotic properties in animal venous, AV-shunt, and arterial thrombosis models.

  19. Synthesis, Density Functional Theory (DFT, Urease Inhibition and Antimicrobial Activities of 5-Aryl Thiophenes Bearing Sulphonylacetamide Moieties

    Directory of Open Access Journals (Sweden)

    Mnaza Noreen

    2015-11-01

    Full Text Available A variety of novel 5-aryl thiophenes 4a–g containing sulphonylacetamide (sulfacetamide groups were synthesized in appreciable yields via Pd[0] Suzuki cross coupling reactions. The structures of these newly synthesized compounds were determined using spectral data and elemental analysis. Density functional theory (DFT studies were performed using the B3LYP/6-31G (d, p basis set to gain insight into their structural properties. Frontier molecular orbital (FMOs analysis of all compounds 4a–g was computed at the same level of theory to get an idea about their kinetic stability. The molecular electrostatic potential (MEP mapping over the entire stabilized geometries of the molecules indicated the reactive sites. First hyperpolarizability analysis (nonlinear optical response were simulated at the B3LYP/6-31G (d, p level of theory as well. The compounds were further evaluated for their promising antibacterial and anti-urease activities. In this case, the antibacterial activities were estimated by the agar well diffusion method, whereas the anti-urease activities of these compounds were determined using the indophenol method by quantifying the evolved ammonia produced. The results revealed that all the sulfacetamide derivatives displayed antibacterial activity against Bacillus subtiles, Escherichia coli, Staphylococcus aureus, Shigella dysenteriae, Salmonella typhae, Pseudomonas aeruginosa at various concentrations. Furthermore, the compound 4g N-((5-(4-chlorophenylthiophen-2-ylsulfonyl acetamide showed excellent urease inhibition with percentage inhibition activity ~46.23 ± 0.11 at 15 µg/mL with IC50 17.1 µg/mL. Moreover, some other compounds 4a–f also exhibited very good inhibition against urease enzyme.

  20. Semi- and thiosemicarbazide Mn(II) complexes: Characterization, DFT and biological studies

    Science.gov (United States)

    Yousef, T. A.; Alduaij, O. K.; Ahmed, Sara F.; Abu El-Reash, G. M.; El-Gammal, O. A.

    2016-09-01

    One NO and two NOS donor ligands have been prepared by addition ethanolic suspension of 2-hydrazino-2-oxo-N-phenyl-acetamide to phenyl isocyanate (H2PAPS), phenyl isothiocyanate (H2PAPT) and benzoyl isothiocyanate (H2PABT). The Mn (II) complexes were prepared from the chloride salt and characterized by conventional techniques. The isolated complexes were assigned the formulaes, [Mn(HPAPS)2], [Mn(HPAPT)Cl] and [Mn(HPABT)Cl(H2O)2], respectively. The IR study of ligands and their complexes shows that H2PAPS behaves as a mononegative tridentate via both CO of hydrazide moiety in keto and deprotonated enol form and CN (azomethine) due to enolization of CO cyanate moiety without deprotonation. H2PAPT behaves as mononegative tridentate via CO of hydrazide moiety, deprotonated thiol CS and NH group. Finally H2PABT behaves as mononegative tridentate via deprotonated enolized CO of hydrazide moiety, CO of benzoyl moiety and NH group. The IR spectra of ligands from DFT calculations are compared with those obtained experimentally. Also, HOMO, LUMO, the bond lengths, bond angles, and dipole moments have been calculated. The calculated HOMO-LUMO energy gap reveals that charge transfer occurs within the molecule. The binding energy values display the high stability of complexes. The kinetic and thermodynamic parameters were determined by Coats-Redfern and Horowitz-Metzger methods. The antibacterial activities were also tested against Bacillus subtilis and Escherichia coli bacteria. Finally, the antitumor activities of the Ligands and their Mn(II) complexes have been evaluated against liver (HePG2) and breast (MCF-7) cancer cells.

  1. Synthesis and properties of optically active nanostructured polymers bearing amino acid moieties by direct polycondensation of 4,4'-thiobis(2-tert-butyl-5-methylphenol) with chiral diacids.

    Science.gov (United States)

    Mallakpour, Shadpour; Soltanian, Samaneh

    2012-06-01

    Four derivatives of N-trimellitylimido-L-amino acid (4a-4d) were prepared by the reaction of trimellitic anhydride (1) with the L-amino acids (2a-2d) in acetic acid as diacid monomers and were used with the aim to obtain a new family of amino acid based poly(ester-imide)s (PEI)s. The polymerization was performed by direct polycondensation of chiral diacids (4a-4d) with 4,4'-thiobis(2-tert-butyl-5-methylphenol) (5) in the presence of tosyl chloride (TsCl), pyridine and N,N-dimethyl formamide (DMF). Step-growth polymerization was carried out by varying the time of heating and the molar ratio of TsCl/diacid and the optimum conditions were achieved. The synthesized polymers were characterized by means of specific rotation experiments, FT-IR, 1H-NMR, X-ray diffraction techniques and elemental analysis. The surface morphology of the obtained polymers was studied by field emission scanning electron microscopy. The result showed nanostructure morphology of the resulting polymers. The obtained PEIs were soluble in polar aprotic solvents such as DMF, N,N-dimethyl acetamide, dimethyl sulfoxide, N-methyl-2-pyrrolidone and protic solvents such as sulfuric acid. Thermal stability and the weight-loss behavior of the PEIs were studied by thermal gravimetric analysis (TGA) techniques. TGA showed that the 10% weight loss temperature in a nitrogen atmosphere was more than 402°C, therefore they had useful levels of thermal stability associated with excellent solubility. PMID:21691754

  2. The Thiol Reductase Activity of YUCCA6 Mediates Delayed Leaf Senescence by Regulating Genes Involved in Auxin Redistribution.

    Science.gov (United States)

    Cha, Joon-Yung; Kim, Mi R; Jung, In J; Kang, Sun B; Park, Hee J; Kim, Min G; Yun, Dae-Jin; Kim, Woe-Yeon

    2016-01-01

    Auxin, a phytohormone that affects almost every aspect of plant growth and development, is biosynthesized from tryptophan via the tryptamine, indole-3-acetamide, indole-3-pyruvic acid, and indole-3-acetaldoxime pathways. YUCCAs (YUCs), flavin monooxygenase enzymes, catalyze the conversion of indole-3-pyruvic acid (IPA) to the auxin (indole acetic acid). Arabidopsis thaliana YUC6 also exhibits thiol-reductase and chaperone activity in vitro; these activities require the highly conserved Cys-85 and are essential for scavenging of toxic reactive oxygen species (ROS) in the drought tolerance response. Here, we examined whether the YUC6 thiol reductase activity also participates in the delay in senescence observed in YUC6-overexpressing (YUC6-OX) plants. YUC6 overexpression delays leaf senescence in natural and dark-induced senescence conditions by reducing the expression of SENESCENCE-ASSOCIATED GENE 12 (SAG12). ROS accumulation normally occurs during senescence, but was not observed in the leaves of YUC6-OX plants; however, ROS accumulation was observed in YUC6-OX(C85S) plants, which overexpress a mutant YUC6 that lacks thiol reductase activity. We also found that YUC6-OX plants, but not YUC6-OX(C85S) plants, show upregulation of three genes encoding NADPH-dependent thioredoxin reductases (NTRA, NTRB, and NTRC), and GAMMA-GLUTAMYLCYSTEINE SYNTHETASE 1 (GSH1), encoding an enzyme involved in redox signaling. We further determined that excess ROS accumulation caused by methyl viologen treatment or decreased glutathione levels caused by buthionine sulfoximine treatment can decrease the levels of auxin efflux proteins such as PIN2-4. The expression of PINs is also reduced in YUC6-OX plants. These findings suggest that the thiol reductase activity of YUC6 may play an essential role in delaying senescence via the activation of genes involved in redox signaling and auxin availability. PMID:27242830

  3. Involvement of the Cytochrome P450 System EthBAD in the N-Deethoxymethylation of Acetochlor by Rhodococcus sp. Strain T3-1

    Science.gov (United States)

    Wang, Fei; Zhou, Jie; Li, Zhoukun; Dong, Weiliang; Hou, Ying; Huang, Yan

    2015-01-01

    Acetochlor [2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-acetamide] is a widely applied herbicide with potential carcinogenic properties. N-Deethoxymethylation is the key step in acetochlor biodegradation. N-Deethoxymethylase is a multicomponent enzyme that catalyzes the conversion of acetochlor to 2′-methyl-6′-ethyl-2-chloroacetanilide (CMEPA). Fast detection of CMEPA by a two-enzyme (N-deethoxymethylase–amide hydrolase) system was established in this research. Based on the fast detection method, a three-component enzyme was purified from Rhodococcus sp. strain T3-1 using ammonium sulfate precipitation and hydrophobic interaction chromatography. The molecular masses of the components of the purified enzyme were estimated to be 45, 43, and 11 kDa by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE). Based on the results of peptide mass fingerprint analysis, acetochlor N-deethoxymethylase was identified as a cytochrome P450 system, composed of a cytochrome P450 oxygenase (43-kDa component; EthB), a ferredoxin (45 kDa; EthA), and a reductase (11 kDa; EthD), that is involved in the degradation of methyl tert-butyl ether. The gene cluster ethABCD was cloned by PCR amplification and expressed in Escherichia coli BL21(DE3). Resting cells of a recombinant E. coli strain showed deethoxymethylation activity against acetochlor. Subcloning of ethABCD showed that ethABD expressed in E. coli BL21(DE3) has the activity of acetochlor N-deethoxymethylase and is capable of converting acetochlor to CMEPA. PMID:25595756

  4. A polarizable QM/MM approach to the molecular dynamics of amide groups solvated in water.

    Science.gov (United States)

    Schwörer, Magnus; Wichmann, Christoph; Tavan, Paul

    2016-03-21

    The infrared (IR) spectra of polypeptides are dominated by the so-called amide bands. Because they originate from the strongly polar and polarizable amide groups (AGs) making up the backbone, their spectral positions sensitively depend on the local electric fields. Aiming at accurate computations of these IR spectra by molecular dynamics (MD) simulations, which derive atomic forces from a hybrid quantum and molecular mechanics (QM/MM) Hamiltonian, here we consider the effects of solvation in bulk liquid water on the amide bands of the AG model compound N-methyl-acetamide (NMA). As QM approach to NMA we choose grid-based density functional theory (DFT). For the surrounding MM water, we develop, largely based on computations, a polarizable molecular mechanics (PMM) model potential called GP6P, which features six Gaussian electrostatic sources (one induced dipole, five static partial charge distributions) and, therefore, avoids spurious distortions of the DFT electron density in hybrid DFT/PMM simulations. Bulk liquid GP6P is shown to have favorable properties at the thermodynamic conditions of the parameterization and beyond. Lennard-Jones (LJ) parameters of the DFT fragment NMA are optimized by comparing radial distribution functions in the surrounding GP6P liquid with reference data obtained from a "first-principles" DFT-MD simulation. Finally, IR spectra of NMA in GP6P water are calculated from extended DFT/PMM-MD trajectories, in which the NMA is treated by three different DFT functionals (BP, BLYP, B3LYP). Method-specific frequency scaling factors are derived from DFT-MD simulations of isolated NMA. The DFT/PMM-MD simulations with GP6P and with the optimized LJ parameters then excellently predict the effects of aqueous solvation and deuteration observed in the IR spectra of NMA. As a result, the methods required to accurately compute such spectra by DFT/PMM-MD also for larger peptides in aqueous solution are now at hand. PMID:27004884

  5. Researchers Use NRAO Telescope to Study Formation Of Chemical Precursors to Life

    Science.gov (United States)

    2006-08-01

    percent dust. The GBT discoveries have been made in just two prototypical interstellar clouds. The molecules acetamide (CH3CONH2), cyclopropenone (H2C3O), propenal (CH2CHCHO), propanal (CH3CH2CHO), and ketenimine (CH2CNH) were found in a cloud called Sagittarius B2(N), which is near the center of our Milky Way Galaxy some 26,000 light years from Earth. This star-forming region is the largest repository of complex interstellar molecules known. The molecules methyl-cyano-diacetylene (CH3C5N), methyl-triacetylene (CH3C6H), and cyanoallene (CH2CCHCN) were found in the Taurus Molecular Cloud (TMC-1), which is relatively nearby at a distance of 450 light years. The starless TMC-1 cloud is dark and cold with a temperature of only 10 degrees above absolute zero and may eventually evolve into a star-forming region. "The discovery of these large organic molecules in the coldest regions of the interstellar medium has certainly changed the belief that large organic molecules would only have their origins in hot molecular cores. It has forced us to rethink the paradigms of interstellar chemistry," said Anthony Remijan of the NRAO. These large molecules found with the GBT are built up from smaller ones, the scientists say, by two principal mechanisms. In the first, simple chemical reactions add an atom to a molecular structure residing on the surface of a dust grain. As an example of this process, the researchers cite a molecule called cyclopropenylidene (c-C3H2, where "c-" means cyclic), which contains three carbon atoms in a ring. Cyclopropenylidene was discovered in interstellar space in 1987, and is known to be highly reactive. In 2005, using the GBT, scientists discovered another molecule, cyclopropenone (c-H2C3O), which can be produced by adding an oxygen atom to cyclopropenylidene. The second method for constructing larger molecules from smaller ones involves neutral-radical reactions that can occur within the gas in an interstellar cloud. For example, in 2006, the scientists

  6. Imaging micro-glial/macrophage activation in spinal cords of experimental autoimmune encephalomyelitis rats by Positron Emission Tomography using the mitochondrial 18 kDa translocator protein radioligand [18F]DPA-714

    International Nuclear Information System (INIS)

    Multiple sclerosis (MS) is an inflammatory demyelinating disease of the CNS. Activated micro-glia/macrophages play a key role in the immuno-pathogenesis of MS and its corresponding animal models, experimental autoimmune encephalomyelitis (EAE). Micro-glia activation begins at early stages of the disease and is associated with elevated expression of the 18 kDa mitochondrial translocator protein (TSPO). Thus, positron emission tomography (PET) imaging of micro-glial activation using TSPO-specific radioligands could be valuable for monitoring disease-associated neuro-inflammatory processes. EAE was induced in rats using a fragment of myelin basic protein, yielding acute clinical disease that reflects extensive spinal cord inflammation. Enhanced TSPO expression in spinal cords of EAE rats versus those of controls was confirmed by Western blot and immunohistochemistry. Biodistribution studies in control and EAE rats were performed using the TSPO radioligand [18F]DPA-714 [N,N-diethyl-2-(2-(4-(2-fluoroethoxy)phenyl)-5,7-dimethylpyrazolo[1,5- a]pyrimidin-3-yl)acetamide]. At 1 h after injection, almost fivefold higher levels of [18F]DPA-714 were measured in spinal cords of EAE rats versus controls. The specific binding of [18F]DPA-714 to TSPO in spinal cords was confirmed in competition studies, using unlabeled (R,S)-PK11195 [(R,S)-N-methyl-N-(1-methylpropyl)-1-(2-chlorophenyl) - isoquinoline-3-carboxamide)] or DPA-714 in excess. MicroPET studies affirm that this differential radioactivity uptake in spinal cords of EAE versus control rats could be detected and quantified. Using [18F]DPA-714, neuro-inflammation in spinal cords of EAE-induced rats could be visualized by PET, offering a sensitive technique for monitoring neuro-inflammatory lesions in the CNS and particularly in the spinal cord. In addition to current MRI protocols, this approach could provide molecular images of neuro-inflammation for detection, monitoring, and research in MS. (authors)

  7. Isolation and Fermentation Optimization of a ( + )γ-Lactamase-producing Strain%高产(+)γ-内酰胺酶菌株的筛选与发酵产酶研究

    Institute of Scientific and Technical Information of China (English)

    陈红干; 倪晔; 孙志浩

    2012-01-01

    从土壤中筛选获得高产(+)γ-内酰胺酶的微生物菌株,并鉴定和保藏为Delftia sp.CGMCC No.5755.对该Delfiia sp菌株的发酵产酶条件进行了研究,结果表明,最适发酵培养基为:蔗糖30 g/L,蛋白胨30 g/L,牛肉膏25 g/L,乙酰胺5 g/L,MgS04 1 g/L;最适发酵温度及初始pH分别为32℃和pH 7.0.该菌株在上述条件下发酵培养20 h,菌体生物量为16.0 g/L,(+)γ-内酰胺酶的酶活为692 U/L.采用Delftia sp.静息细胞对100 g/L的外消旋底物2-氮杂二环-[2.2.1]-庚烷-5-烯-3-酮(简称(±)γ-内酰胺)的水解拆分反应中,产物(-)γ-内酰胺光学纯度大于99.9%e.e.,转化率为53.7%.研究为生物催化法高效制备光学纯(+)γ-内酰胺提供了可行的途径.%A ( + )γ-lactamase-producing microorganisms with high enantioselectivity was isolated from soil, and was identified and deposited as Delftia sp. CGMCC No. 5755. The optimized fermentation medium consists of; 30 g/L sucrose, 30 g/L peptone, 25 g/L beef extract, 5 g/L acetamide, and 1 g/L MgSO4; and the optimum temperature and initial pH are 32 ℃ and pH 7.0, respectively. Under the optimized conditions, 15.6 g/L of Delftia cells and 687 U/L of ( + ) γ-lactamase were obtained after 20 h of fermentation. Biotransformation using Delftia resting cells was carried out at 100 g/L of ( ± )γ-lactam substrate, the optical purify of product (-) γ-lactam reached over 99. 9%e. e. , and the conversion rate was 53.7% after 12h. The study provides a feasible approach for the biocatalytic preparation of ( -) γ-lactam.

  8. Synthesis and evaluation of two novel 2-nitroimidazole derivatives as potential PET radioligands for tumor imaging

    Energy Technology Data Exchange (ETDEWEB)

    Zha Zhihao; Zhu Lin [Key Laboratory of Radiopharmaceuticals, Beijing Normal University, Ministry of Education, Beijing 100875 (China); Department of Radiology, University of Pennsylvania, Philadelphia, PA 19014 (United States); Liu Yajing; Du Fenghua; Gan Hongmei; Qiao Jinping [Key Laboratory of Radiopharmaceuticals, Beijing Normal University, Ministry of Education, Beijing 100875 (China); Kung, Hank F., E-mail: kunghf@gmail.co [Key Laboratory of Radiopharmaceuticals, Beijing Normal University, Ministry of Education, Beijing 100875 (China); Department of Radiology, University of Pennsylvania, Philadelphia, PA 19014 (United States)

    2011-05-15

    Introduction: Nitroimidazole (azomycin) derivatives labeled with radioisotopes have been developed as cancer imaging and radiotherapeutic agents based on the oncological hypoxic mechanism. By attaching nitroimidazole core with different functional groups, we synthesized new nitroimidazole derivatives and evaluated their potentiality as tumor imaging agents. Methods: Starting with commercially available 2-nitroimidazole, 2-fluoro-N-(2-(2-nitro-1H-imidazol-1-yl)ethyl)acetamide (NEFA, [{sup 19}F]7) and 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl 2-fluoroacetate (NEFT, [{sup 19}F]8), as well as radiolabeling precursors, the bromo-substituted analogs were quickly synthesized through a three-step synthetic pathway. The precursors were radiolabeled with [{sup 18}F]F{sup -}/18-crown-6/KHCO{sub 3} in dimethyl sulfoxide at 90{sup o}C for 10 min followed by purification with an Oasis HLB cartridge. Biodistribution studies were carried out in EMT-6 tumor-bearing mice. The uptake (%ID/g) in tumors and normal tissues were measured at 30 min postinjection. Liquid chromatography-electrospray ionization mass spectrometry (LC/MS) was used to distinguish metabolites from parent drugs in urine and plasma of rat injected with 'cold' NEFA ([{sup 19}F]7) and NEFT ([{sup 19}F]8). Results: Two radiotracers, [{sup 18}F]NEFA ([{sup 18}F]7) and [{sup 18}F]NEFT ([{sup 18}F]8), were prepared with average yields of 6%-7% and 9%-10% (not decay corrected). Radiochemical purity for both tracers was >95% as determined by HPLC. Biodistribution studies in EMT-6 tumor-bearing mice indicated that the tumor to blood and tumor to liver ratios of both [{sup 18}F]7 (0.96, 0.61) and [{sup 18}F]8 (0.98, 1.10) at 30 min were higher than those observed for [{sup 18}F]FMISO (1) (0.91, 0.59), a well-investigated azomycin-type hypoxia radiotracer. Liquid chromatography-electrospray ionization mass spectrometry analysis demonstrated that fluoroacetate was the main in vivo metabolite for both NEFA ([{sup 19

  9. Runoff and leaching of metolachlor from Mississippi River alluvial soil during seasons of average and below-average rainfall.

    Science.gov (United States)

    Southwick, Lloyd M; Appelboom, Timothy W; Fouss, James L

    2009-02-25

    The movement of the herbicide metolachlor [2-chloro-N-(2-ethyl-6-methylphenyl)-N-(2-methoxy-1-methylethyl)acetamide] via runoff and leaching from 0.21 ha plots planted to corn on Mississippi River alluvial soil (Commerce silt loam) was measured for a 6-year period, 1995-2000. The first three years received normal rainfall (30 year average); the second three years experienced reduced rainfall. The 4-month periods prior to application plus the following 4 months after application were characterized by 1039 +/- 148 mm of rainfall for 1995-1997 and by 674 +/- 108 mm for 1998-2000. During the normal rainfall years 216 +/- 150 mm of runoff occurred during the study seasons (4 months following herbicide application), accompanied by 76.9 +/- 38.9 mm of leachate. For the low-rainfall years these amounts were 16.2 +/- 18.2 mm of runoff (92% less than the normal years) and 45.1 +/- 25.5 mm of leachate (41% less than the normal seasons). Runoff of metolachlor during the normal-rainfall seasons was 4.5-6.1% of application, whereas leaching was 0.10-0.18%. For the below-normal periods, these losses were 0.07-0.37% of application in runoff and 0.22-0.27% in leachate. When averages over the three normal and the three less-than-normal seasons were taken, a 35% reduction in rainfall was characterized by a 97% reduction in runoff loss and a 71% increase in leachate loss of metolachlor on a percent of application basis. The data indicate an increase in preferential flow in the leaching movement of metolachlor from the surface soil layer during the reduced rainfall periods. Even with increased preferential flow through the soil during the below-average rainfall seasons, leachate loss (percent of application) of the herbicide remained below 0.3%. Compared to the average rainfall seasons of 1995-1997, the below-normal seasons of 1998-2000 were characterized by a 79% reduction in total runoff and leachate flow and by a 93% reduction in corresponding metolachlor movement via these routes

  10. Preparation and characterization of PSf microporous membranes by PSf-DMAc-PEG systems with low critical solution temperatures%低临界共溶温度PSf-DMAc-PEG体系微孔膜及其性能表征

    Institute of Scientific and Technical Information of China (English)

    许振良; 蒋福四; 魏永明; 刘敏

    2013-01-01

    Polysulfone (PSf)-N,N-dimethyl acetamide(DMAc)-polyethylene glycol (PEG200,PEG400 and PEG600) systems with low critical solution temperatures (LCST) were discussed.PSf-DMAc-PEG systems with LCST were confirmed by theory and experiments.PSf microporous membranes were fabricated by thermally induced phase separation with lower critical solution temperature (LCST-TIPS or reverse thermally induced phase separation,RTIPS).The effects of coagulation bath temperatures,membrane preparing methods and compositions of casting solutions on morphologies and performances of PSf microporous membranes were discussed.Comprehensive mechanical properties of the membrane prepared by the mechanism of RTIPS were better than that by nonsolvent induced phase separation (NIPS).When the mass ratio of PEG400/DMAc was 1.1 and coagulation bath temperature was 60 ℃,the membrane permeability and mechanical property were better as follows:the membrane flux was 670 L/(m2 · h · bar),the average pore size was 0.060μm and the break strength was 5.62 MPa.%讨论了聚砜(PSf)-N,N-二甲基乙酰胺(DMAc)-聚乙二醇(PEG200、PEG400和PEG600)低临界共溶温度(LCST)体系;通过理论和实验验证了其LCST体系的存在,利用LCST的热致相分离(LCST-TIPS或Reverse thermally induced phase separation,简称RTIPS)法制备了PSf微孔膜,讨论了凝胶浴温度、制膜方法、铸膜液组成对PSf微孔膜的结构及性能影响.通过RTIPS机理所成膜综合力学性能优于非溶剂致相分离(NIPS)法所制备的膜,当PEG400:DMAc质量比为1.1∶1,成膜水浴温度60℃时,膜渗透性能和机械性能较好,其膜通量670 L/(m2·h·bar)(1 bar=0.1 MPa),平均孔径0.060 μm,断裂强度5.62MPa.

  11. Preservation of Bone-Marrow Cells, Leucocytes and Platelets at Low Temperatures. A Review

    International Nuclear Information System (INIS)

    associated with slow freezing and fast thawing and followed by very careful deglycerolization procedures yields a product with 23% of the original activity. This is clinically acceptable perhaps, but biologically it leaves much to be desired. Studies with rat platelets and combinations of various protective agents such as dextrose and DMSO and dextrose and dimethyl acetamide are encouraging, but toxicity problems may prove difficult in human studies. (4) The evidence from many different bacterial and animal cell studies indicates that -79°C is not low enough for long-term preservation. Temperatures below -130°C should be used whenever possible and precautions taken to exclude radiation from natural and cosmic sources when preservation in terms of years is considered. (author)

  12. SELF-ASSEMBLY CE OXIDE/ORGANOPOLYSILOXANE COMPOSITE COATINGS.

    Energy Technology Data Exchange (ETDEWEB)

    SUGAMA,T.; SABATINI,R.; GAWLIK,K.

    2005-01-01

    A self-assembly composite synthesis technology was used to put together a Ce(OH){sub 3}-dispersed poly-acetamide-acetoxyl methyl-propylsiloxane (PAAMPA) organometallic polymer. Three spontaneous reactions were involved; condensation, amidation, and acetoxylation, between the Ce acetate and aminopropylsilane triol (APST) at 150 C. An increase in temperature to 200 C led to the in-situ phase transformation of Ce(OH){sub 3} into Ce{sub 2}O{sub 3} in the PAAMPA matrix. A further increase to 250 C caused oxidative degradation of the PAAMPA, thereby generating copious fissures in the composite. We assessed the potential of Ce(OH){sub 3}/ and Ce{sub 2}O{sub 3}/ PAAMPA composite materials as corrosion-preventing coatings for carbon steel and aluminum. The Ce{sub 2}O{sub 3} composite coating displayed better performance in protecting both metals against NaCl-caused corrosion than did the Ce(OH){sub 3} composite. Using this coating formed at 200 C, we demonstrated that the following four factors played an essential role in further mitigating the corrosion of the metals: First was a minimum susceptibility of coating's surface to moisture; second was an enhanced densification of the coating layer; third was the retardation of the cathodic oxygen reduction reaction at the metal's corrosion sites due to the deposition of Ce{sub 2}O{sub 3} as a passive film over the metal's surface; and, fourth was its good adherence to metals. The last two factors contributed to minimizing the cathodic delamination of coating film from the metal's surface. We also noted that the affinity of the composite with the surface of aluminum was much stronger than that with steel. Correspondingly, the rate of corrosion of aluminum was reduced as much as two orders of magnitude by a nanoscale thick coating. In contrast, its ability to reduce the corrosion rate of steel was lower than one order of magnitude.

  13. 人血清白蛋白在乳酸克鲁维酵母中的表达%Expression of human serum albumin in Kluyveromyces lactis

    Institute of Scientific and Technical Information of China (English)

    付莉莉; 关波; 雷楗勇; 段作营; 陈蕴; 金坚; 李华钟

    2012-01-01

    The secretory expression of human serum albumin (HSA) in Kluyveromyces lactis GG799 was investigated. The HSA gene was amplified by PCR using pPIC9k-HSA as template and primers with Xho Ⅰ and Not Ⅰ restriction sites, respectively, and then cloned into the expression vector pKLACl by Xho Ⅰ and Not. Recombinant plasmid pKLACl-HSA was linearized by Sal Ⅱ and transformed into Kluyveromyces lactis strain GG799 by electroporation. Recombinants were screened by YCB plates containing 5 mmol/L acetamide. The genomic DNA of transformants was isolated to identify the positive ones by PCR. The transformants were fermented in shake flask and the expression products were confirmed by SDS-PAGE and Western blot. The effect of YNB in culture medium on expression of HSA in Kluyveromyces lactis were also investigated. The results indicated that HSA was expressed by the Kluyveromyces lactis GG799 expression system and the average yield was 81 μg/mL.%以乳酸克鲁维酵母(Kluyveromyces lactis,K.lactis)GG799为宿主对人血清白蛋白(HSA)进行分泌表达.以pPIC9k-HSA为模板,采用带有Xho Ⅰ和NotⅠ酶切位点的引物PCR扩增获得HSA基因,经XhoI和NotI双酶切后插入pKLAC1,构建表达载体pKLAC1 -HSA.经SalⅡ线性化后,电击转化K.lactis GG799,用含5 mmol/L乙酰胺的YCB平板筛选阳性转化子.提取基因组DNA,采用PCR方法对转化子鉴定后进行摇瓶发酵.十二烷基硫酸钠-聚丙烯酰胺凝胶电泳(SDS-PAGE)及Western blot分析发酵上清液中的表达产物,并初步分析酵母基础N源(YNB)对HSA在K.lactis GG799中表达的影响.结果表明,HSA成功在K.lactis GG799中分泌表达,表达量为81μg/mL,遗传稳定性好.

  14. 杀结核菌素的全合成研究%An Improved Total Synthesis of Tubercidin

    Institute of Scientific and Technical Information of China (English)

    黄海洋; 阮志忠; 胡韬; 肖强

    2014-01-01

    Tubercidin is a naturally occurring pyrrolo[2,3-d]pyrimidine nucleoside with significantly biological activities, such as anti-schistosomal, antibacterial and antitumor. An improved total synthesis of tubercidin is reported using microwave promoted Vorbrüggen glycosylation as the key step. Thus, tubercidin was synthesized in 3 steps with 74%overal yield using 6-chloro-7-bromo-pyrrolo[2,3-d]pyrimidine and 1-O-acetyl-2,3,5-O-tribenzoyl-β-D-ribose as starting materials. The applica-tion of micromave irridated one-pot reaction is also reported in the synthesis of 7-deazapurine nucleosides using potassium nonafluoro-1-butanesulfonate, trimethylsilyl chloride and silylation reagent [hexamethyldisilazane or N,O-bis(trimethyl-silyl)acetamide].%杀结核菌素是一个吡咯[2,3-d]嘧啶核苷天然产物,具有显著的抗血吸虫感染、抗菌和抗肿瘤活性。报道了以微波促进的Vorbrüggen糖基化反应为关键步骤,以6-氯-7-溴-吡咯[2,3-d]嘧啶和1-O-乙酰基-2,3,5-O-三苯甲酰基-β-D-呋喃核糖为原料,经过3步反应以74%的总收率完成了杀结核菌素的全合成。同时研究了以全氟丁基磺酸钾、三甲基氯硅烷和硅基化试剂[六甲基二硅胺烷或者N,O-双(三甲基硅基)乙酰胺]在微波加热下一锅法合成7-去氮嘌呤核苷的方法。

  15. Strategy for improved [11C]DAA1106 radiosynthesis and in vivo peripheral benzodiazepine receptor imaging using microPET, evaluation of [11C]DAA1106

    International Nuclear Information System (INIS)

    Introduction: The peripheral benzodiazepine receptor (PBR) has shown considerable potential as a clinical marker of neuroinflammation and tumour progression. [11C]DAA1106 ([11C]N-(2,5-dimethoxybenzyl)-N-(5-fluoro-2-phenoxyphenyl)-acetamide) is a promising positron emission tomography (PET) radioligand for imaging PBRs. Methods: A four-step synthetic route was devised to prepare DAA1123, the precursor for [11C]DAA1106. Two robust, high yielding methods for radiosynthesis based on [11C]-O-methylation of DAA1123 were developed and implemented on a nuclear interface methylation module, producing [11C]DAA1106 with up to 25% radiochemical yields at end-of-synthesis based on [11C]CH3I trapped. Evaluation of [11C]DAA1106 for in vivo imaging was performed in a rabbit model with microPET, and the presence of PBR receptor in the target organ was further corroborated by immunohistochemistry. Results: The standard solution method produced 2.6-5.2 GBq (n=19) of [11C]DAA1106, whilst the captive solvent method produced 1.6-6.3 GBq (n=10) of [11C]DAA1106. Radiochemical purities obtained were 99% and specific radioactivity at end-of-synthesis was up to 200 GBq/μmol for both methods. Based on radiochemical product, shorter preparation times and simplicity of synthesis, the captive solvent method was chosen for routine productions of [11C]DAA1106. In vivo microPET [11C]DAA1106 scans of rabbit kidney demonstrated high levels of binding in the cortex. The subsequent introduction of nonradioactive DAA1106 (0.2 μmol) produced considerable displacement of the radioactive signal in this region. The presence of PBR in kidney cortex was further corroborated by immunohistochemistry. Conclusions: A robust, high yielding captive solvent method of [11C]DAA1106 production was developed which enabled efficacious in vivo imaging of PBR expressing tissues in an animal model

  16. Strategy for improved [{sup 11}C]DAA1106 radiosynthesis and in vivo peripheral benzodiazepine receptor imaging using microPET, evaluation of [{sup 11}C]DAA1106

    Energy Technology Data Exchange (ETDEWEB)

    Probst, Katrin C. [Wolfson Brain Imaging Centre, Department of Clinical Neurosciences, University of Cambridge, Addenbrooke' s Hospital, CB2 2QQ Cambridge (United Kingdom)]|[BHF Carotid Imaging Group, University of Cambridge, Addenbrooke' s Hospital, CB2 2QQ Cambridge (United Kingdom)]. E-mail: kp296@wbic.cam.ac.uk; Izquierdo, David [Wolfson Brain Imaging Centre, Department of Clinical Neurosciences, University of Cambridge, Addenbrooke' s Hospital, CB2 2QQ Cambridge (United Kingdom)]|[BHF Carotid Imaging Group, University of Cambridge, Addenbrooke' s Hospital, CB2 2QQ Cambridge (United Kingdom); Bird, Joseph L.E. [BHF Carotid Imaging Group, University of Cambridge, Addenbrooke' s Hospital, CB2 2QQ Cambridge (United Kingdom)]|[Department of Medicine, Cardiovascular Medicine Division, University of Cambridge, Addenbrooke' s Hospital, CB2 2QQ Cambridge (United Kingdom); Brichard, Laurent; Franck, Dominic; Fryer, Tim D.; Clark, John C. [Wolfson Brain Imaging Centre, Department of Clinical Neurosciences, University of Cambridge, Addenbrooke' s Hospital, CB2 2QQ Cambridge (United Kingdom); Davies, John R. [Cardiovascular Medicine Division, University of Cambridge, Addenbrooke' s Hospital, CB2 2QQ Cambridge (United Kingdom); Richards, Hugh K. [Neurology Unit, University of Cambridge, Addenbrooke' s Hospital, CB2 2QQ Cambridge (United Kingdom); Davenport, Anthony P. [Clinical Pharmacology Unit, University of Cambridge, Addenbrooke' s Hospital, CB2 2QQ Cambridge (United Kingdom); Weissberg, Peter L. [Cardiovascular Medicine Division, University of Cambridge, Addenbrooke' s Hospital, CB2 2QQ Cambridge (United Kingdom); Warburton, Elizabeth A. [BHF Carotid Imaging Group, University of Cambridge, Addenbrooke' s Hospital, CB2 2QQ Cambridge (United Kingdom)]|[Department of Clinical Neurosciences, University of Cambridge, Addenbrooke' s Hospital, CB2 2QQ Cambridge (United Kingdom)

    2007-05-15

    Introduction: The peripheral benzodiazepine receptor (PBR) has shown considerable potential as a clinical marker of neuroinflammation and tumour progression. [{sup 11}C]DAA1106 ([{sup 11}C]N-(2,5-dimethoxybenzyl)-N-(5-fluoro-2-phenoxyphenyl)-acetamide) is a promising positron emission tomography (PET) radioligand for imaging PBRs. Methods: A four-step synthetic route was devised to prepare DAA1123, the precursor for [{sup 11}C]DAA1106. Two robust, high yielding methods for radiosynthesis based on [{sup 11}C]-O-methylation of DAA1123 were developed and implemented on a nuclear interface methylation module, producing [{sup 11}C]DAA1106 with up to 25% radiochemical yields at end-of-synthesis based on [{sup 11}C]CH{sub 3}I trapped. Evaluation of [{sup 11}C]DAA1106 for in vivo imaging was performed in a rabbit model with microPET, and the presence of PBR receptor in the target organ was further corroborated by immunohistochemistry. Results: The standard solution method produced 2.6-5.2 GBq (n=19) of [{sup 11}C]DAA1106, whilst the captive solvent method produced 1.6-6.3 GBq (n=10) of [{sup 11}C]DAA1106. Radiochemical purities obtained were 99% and specific radioactivity at end-of-synthesis was up to 200 GBq/{mu}mol for both methods. Based on radiochemical product, shorter preparation times and simplicity of synthesis, the captive solvent method was chosen for routine productions of [{sup 11}C]DAA1106. In vivo microPET [{sup 11}C]DAA1106 scans of rabbit kidney demonstrated high levels of binding in the cortex. The subsequent introduction of nonradioactive DAA1106 (0.2 {mu}mol) produced considerable displacement of the radioactive signal in this region. The presence of PBR in kidney cortex was further corroborated by immunohistochemistry. Conclusions: A robust, high yielding captive solvent method of [{sup 11}C]DAA1106 production was developed which enabled efficacious in vivo imaging of PBR expressing tissues in an animal model.

  17. Metabolism and quantification of [18F]DPA-714, a new TSPO positron emission tomography radioligand

    International Nuclear Information System (INIS)

    [18F]DPA-714 [N,N-diethyl-2-(2-(4-(2[18F]-fluoroethoxy)phenyl) 5,7-dimethyl-pyrazolo[1,5a]pyrimidin-3-yl)acetamide] is a new radioligand currently used for imaging the 18-kDa translocator protein in animal models of neuro-inflammation and recently in humans. The biodistribution by positron emission tomography (PET) in baboons and the in vitro and in vivo metabolism of [18F]DPA-714 were investigated in rats, baboons, and humans. Whole-body PET experiments showed a high uptake of radioactivity in the kidneys, heart, liver, and gallbladder. The liver was a major route of elimination of [18F]DPA-714, and urine was a route of excretion for radio-metabolites. In rat and baboon plasma, high-performance liquid chromatography (HPLC) metabolic profiles showed three major radio-metabolites accounting for 85% and 89% of total radioactivity at 120 minutes after injection, respectively. Rat microsomal incubations and analyses by liquid chromatography-mass spectrometry (LC-MS) identified seven metabolites, characterized as O-de-ethyl, hydroxyl, and N-de-ethyl derivatives of nonradioactive DPA-714, two of them having the same retention times than those detected in rat and baboon plasma. The third plasma radio-metabolite was suggested to be a carboxylic acid compound that accounted for 15% of the rat brain radioactivity. O-de-ethylation led to a nonradioactive compound and [18F] fluoroacetic acid. Human CYP3A4 and CYP2D6 were shown to be involved in the oxidation of the radioligand. Finally an easy, rapid, and accurate method-indispensable for PET quantitative clinical studies - for quantifying [18F]DPA-714 by solid-phase extraction was developed. In vivo, an extensive metabolism of [18F]DPA-714 was observed in rats and baboons, identified as [18F]de-ethyl, [18F]hydroxyl, and [18F]carboxylic acid derivatives of [18F]DPA-714. The main route of excretion of the unchanged radioligand in baboons was hepatobiliary while that of radio-metabolites was the urinary system. (authors)

  18. Structural properties of dissolved organic carbon in deep horizons of an arable soil.

    Science.gov (United States)

    Lavaud, A.; Croué, Jp; Berwick, L.; Steffens, M.; Chabbi, A.

    2010-05-01

    , results supported by the data of 13C NMR, FT-IR and Micro Scale Sealed Vessel / pyrolysis GC / MS. Flash pyrolysis GC / MS chromatogram highlight the presence of phenol and alkyl phenols, generally attributed to structures polyhydroxyaromatic structures. Acetamide, a pyrolysis product of amino sugars constituents of microbial cell wall is also significantly present. The thermochimiolysis (TMAH)/GC/ MS confirmed the presence of hydroxy aromatic structures in the extracts; however, their precise origin (lignin, tannins ...) remains uncertain.

  19. Removal and Degradation Pathways of Sulfamethoxazole Present in Synthetic Municipal Wastewater via an Anaerobic Membrane Bioreactor

    KAUST Repository

    Sanchez Huerta, Claudia

    2016-05-01

    capacity of the anaerobic bacteria. Along the AnMBR process, 7 TPs were identified and possible degradation pathways were proposed. At low influent SMX concentrations (<10ppb), the only TPs detected was (1) Benzene sulfonamide N-Butyl. However, as the influent SMX concentration increased, it was possible to identify (2) Sulfanilamide, (3) Sulfisomidine and (4) 4-Aminothiophenol. Further degradation of compounds 2, 3 and 4 were detected after 9 hours of biological reaction in a batch test, producing three new intermediate products: (5) Aniline, (6) 4-Pyrimidinamine, 2,6-dimethyl and (7) Acetamide, N-(4-mercaptophenyl). Most of the detected TPs present a less complex structure than SMX, which can be associates with a lower toxicity.

  20. Functional sorbents for selective capture of plutonium, americium, uranium, and thorium in blood.

    Science.gov (United States)

    Yantasee, Wassana; Sangvanich, Thanapon; Creim, Jeffery A; Pattamakomsan, Kanda; Wiacek, Robert J; Fryxell, Glen E; Addleman, R Shane; Timchalk, Charles

    2010-09-01

    Self-assembled monolayer on mesoporous supports (SAMMS) are hybrid materials created from attachment of organic moieties onto very high surface area mesoporous silica. SAMMS with surface chemistries including three isomers of hydroxypyridinone, diphosphonic acid, acetamide phosphonic acid, glycinyl urea, and diethylenetriamine pentaacetate (DTPA) analog were evaluated for chelation of actinides ((239)Pu, (241)Am, uranium, thorium) from blood. Direct blood decorporation using sorbents does not have the toxicity or renal challenges associated with traditional chelation therapy and may have potential applications for critical exposure cases, reduction of nonspecific dose during actinide radiotherapy, and for sorbent hemoperfusion in renal insufficient patients, whose kidneys clear radionuclides at a very slow rate. Sorption affinity (K(d)), sorption rate, selectivity, and stability of SAMMS were measured in batch contact experiments. An isomer of hydroxypyridinone (3,4-HOPO) on SAMMS demonstrated the highest affinity for all four actinides from blood and plasma and greatly outperformed the DTPA analog on SAMMS and commercial resins. In batch contact, a fifty percent reduction of actinides in blood was achieved within minutes, and there was no evidence of protein fouling or material leaching in blood after 24 h. The engineered form of SAMMS (bead format) was further evaluated in a 100-fold scaled-down hemoperfusion device and showed no blood clotting after 2 h. A 0.2 g quantity of SAMMS could reduce 50 wt.% of 100 ppb uranium in 50 mL of plasma in 18 min and that of 500 dpm mL(-1) in 24 min. 3,4-HOPO-SAMMS has a long shelf-life in air and at room temperature for at least 8 y, indicating its feasibility for stockpiling in preparedness for an emergency. The excellent efficacy and stability of SAMMS materials in complex biological matrices suggest that SAMMS can also be used as orally administered drugs and for wound decontamination. By changing the organic groups of

  1. Steric and Electronic Influence on Proton-Coupled Electron-Transfer Reactivity of a Mononuclear Mn(III)-Hydroxo Complex.

    Science.gov (United States)

    Rice, Derek B; Wijeratne, Gayan B; Burr, Andrew D; Parham, Joshua D; Day, Victor W; Jackson, Timothy A

    2016-08-15

    A mononuclear hydroxomanganese(III) complex was synthesized utilizing the N5 amide-containing ligand 2-[bis(pyridin-2-ylmethyl)]amino-N-2-methyl-quinolin-8-yl-acetamidate (dpaq(2Me) ). This complex is similar to previously reported [Mn(III)(OH)(dpaq(H))](+) [Inorg. Chem. 2014, 53, 7622-7634] but contains a methyl group adjacent to the hydroxo moiety. This α-methylquinoline group in [Mn(III)(OH)(dpaq(2Me))](+) gives rise to a 0.1 Å elongation in the Mn-N(quinoline) distance relative to [Mn(III)(OH)(dpaq(H))](+). Similar bond elongation is observed in the corresponding Mn(II) complex. In MeCN, [Mn(III)(OH)(dpaq(2Me))](+) reacts rapidly with 2,2',6,6'-tetramethylpiperidine-1-ol (TEMPOH) at -35 °C by a concerted proton-electron transfer (CPET) mechanism (second-order rate constant k2 of 3.9(3) M(-1) s(-1)). Using enthalpies and entropies of activation from variable-temperature studies of TEMPOH oxidation by [Mn(III)(OH)(dpaq(2Me))](+) (ΔH(‡) = 5.7(3) kcal(-1) M(-1); ΔS(‡) = -41(1) cal M(-1) K(-1)), it was determined that [Mn(III)(OH)(dpaq(2Me))](+) oxidizes TEMPOH ∼240 times faster than [Mn(III)(OH)(dpaq(H))](+). The [Mn(III)(OH)(dpaq(2Me))](+) complex is also capable of oxidizing the stronger O-H and C-H bonds of 2,4,6-tri-tert-butylphenol and xanthene, respectively. However, for these reactions [Mn(III)(OH)(dpaq(2Me))](+) displays, at best, modest rate enhancement relative to [Mn(III)(OH)(dpaq(H))](+). A combination of density function theory (DFT) and cyclic voltammetry studies establish an increase in the Mn(III)/Mn(II) reduction potential of [Mn(III)(OH)(dpaq(2Me))](+) relative to [Mn(III)(OH)(dpaq(H))](+), which gives rise to a larger driving force for CPET for the former complex. Thus, more favorable thermodynamics for [Mn(III)(OH)(dpaq(2Me))](+) can account for the dramatic increase in rate with TEMPOH. For the more sterically encumbered substrates, DFT computations suggest that this effect is mitigated by unfavorable steric interactions between the

  2. Comparative plasma pharmacokinetics of ceftiofur sodium and ceftiofur crystalline-free acid in neonatal calves.

    Science.gov (United States)

    Woodrow, J S; Caldwell, M; Cox, S; Hines, M; Credille, B C

    2016-06-01

    The objective of this study was to compare the plasma pharmacokinetic profile of ceftiofur crystalline-free acid (CCFA) and ceftiofur sodium in neonatal calves between 4 and 6 days of age. In one group (n = 7), a single dose of CCFA was administered subcutaneously (SQ) at the base of the ear at a dose of 6.6 mg/kg of body weight. In a second group (n = 7), a single dose of ceftiofur sodium was administered SQ in the neck at a dose of 2.2 mg/kg of body weight. Concentrations of desfuroylceftiofur acetamide (DCA) in plasma were determined by HPLC. Median time to maximum DCA concentration was 12 h (range 12-48 h) for CCFA and 1 h (range 1-2 h) for ceftiofur sodium. Median maximum plasma DCA concentration was significantly higher for calves given ceftiofur sodium (5.62 μg/mL; range 4.10-6.91 μg/mL) than for calves given CCFA (3.23 μg/mL; range 2.15-4.13 μg/mL). AUC0-∞ and Vd/F were significantly greater for calves given CCFA than for calves given ceftiofur sodium. The median terminal half-life of DCA in plasma was significantly longer for calves given CCFA (60.6 h; range 43.5-83.4 h) than for calves given ceftiofur sodium (18.1 h; range 16.7-39.7 h). Cl/F was not significantly different between groups. The duration of time median plasma DCA concentrations remained above 2.0 μg/mL was significantly longer in calves that received CCFA (84.6 h; range 48-103 h) as compared to calves that received ceftiofur sodium (21.7 h; range 12.6-33.6 h). Based on the results of this study, CCFA administered SQ at a dose of 6.6 mg/kg in neonatal calves provided plasma concentrations above the therapeutic target of 2 μg/mL for at least 3 days following a single dose. It is important to note that the use of ceftiofur-containing products is restricted by the FDA and the use of CCFA in veal calves is strictly prohibited. PMID:26542633

  3. Spectral Properties and Monosaccharides Compositon Analysis of Polysaccharide from Potentilla anserina L%藏药蕨麻多糖的光谱性质及单糖组成分析

    Institute of Scientific and Technical Information of China (English)

    夏莲; 孙志伟; 李国梁; 索有瑞; 尤进茂

    2011-01-01

    The polysaccharide of Potentilla anserine L was extracted and purified,and its contents was determined as 98.4% by phenyl-sulfuric acid method. The polysaccharide was identified by IR spectrum and UV scanning spectrum. The IR spectrum indicates that the characteristic absorption peaks at 3600-3200,3200-2800,1400-1200,1200-1000 cm-1,and 845 cm-1 belonged the characteristic peak of α-pyranose. In addition,the peak at 1630 cm-1 assigned to the C = O of acetamide moiety stretching vibration meant that amino sugars exited in the polysaccharide. A method was developed for the separation of derivatized carbohydrates of Potentilla anserine L. using 1-naphthyl-3-methyl-5-pyrazolone (NMP) as derivatization reagent by capillary zone electrophoresis, and the results shows that the monosaccharides compositions of the polysaccharide from Potentilla anserine L. are xylose, arabinose, glucose, rhamnose, mannose, fucose, galactose, glucuronic acid and galacturonic acid with contents of 3. 945,77. 445,17.568,17.646,3. 942,2. 165,65. 268,13. 037 μg/mg,and 33. 484 μg/mg,respectively,which are consistent with the results carried out by GC-MS.%本研究对藏药蕨麻多糖进行了分离提纯,并测定其水溶性多糖含量为99.4%;通过紫外光谱与红外光谱分析表明,蕨麻多糖为分子量较小的α-吡比喃糖,并含有氨基糖;蕨麻多糖的水解单糖经过NMP衍生后进行毛细管电泳分析,测得其单糖组成为木糖、阿拉伯糖、葡萄糖、鼠李糖、甘露糖、岩藻糖、半乳糖、葡萄糖醛酸和半乳糖醛酸,含量分别为3.945、77.445、17.568、17.646、3.942、2.165、65.268、13.037 μg/mg和33.484μg/mg,与GC-MS的定性分析结果一致.

  4. Transmembrane potential polarization, calcium influx, and receptor conformational state modulate the sensitivity of the imidacloprid-insensitive neuronal insect nicotinic acetylcholine receptor to neonicotinoid insecticides.

    Science.gov (United States)

    Bodereau-Dubois, Béatrice; List, Olivier; Calas-List, Delphine; Marques, Olivier; Communal, Pierre-Yves; Thany, Steeve H; Lapied, Bruno

    2012-05-01

    Neonicotinoid insecticides act selectively on insect nicotinic acetylcholine receptors (nAChRs). Recent studies revealed that their efficiency was altered by the phosphorylation/dephosphorylation process and the intracellular signaling pathway involved in the regulation of nAChRs. Using whole-cell patch-clamp electrophysiology adapted for dissociated cockroach dorsal unpaired median (DUM) neurons, we demonstrated that intracellular factors involved in the regulation of nAChR function modulated neonicotinoid sensitivity. DUM neurons were known to express two α-bungarotoxin-insensitive nAChR subtypes: nAChR1 and nAChR2. Whereas nAChR1 was sensitive to imidacloprid, nAChR2 was insensitive to this insecticide. Here, we demonstrated that, like nicotine, acetamiprid and clothianidin, other types of neonicotinoid insecticides, acted as agonists on the nAChR2 subtype. Using acetamiprid, we revealed that both steady-state depolarization and hyperpolarization affected nAChR2 sensitivity. The measurement of the input membrane resistance indicated that change in the acetamiprid-induced agonist activity was related to the receptor conformational state. Using cadmium chloride, ω-conotoxin GVIA, and (R,S)-(3,4-dihydro-6,7-dimethoxy-isoquinoline-1-yl)-2-phenyl-N,N-di-acetamide (LOE 908), we found that inhibition of calcium influx through high voltage-activated calcium channels and transient receptor potential γ (TRPγ) activated by both depolarization and hyperpolarization increased nAChR2 sensitivity to acetamiprid. Finally, using N-(6-aminohexyl)-5-chloro-1-naphthalenesulfonamide hydrochloride (W7), forskolin, and cAMP, we demonstrated that adenylyl cyclase sensitive to the calcium/calmodulin complex regulated internal cAMP concentration, which in turn modulated TRPγ function and nAChR2 sensitivity to acetamiprid. Similar TRPγ-induced modulatory effects were also obtained when clothianidin was tested. These findings bring insights into the signaling pathway modulating

  5. Detection and Quantification of Nitrogen Compounds in Martian Solid Samples by the Sample Analysis at Mars (SAM) Instrument Suite

    Science.gov (United States)

    Stern, Jennifer C.; Navarro-Gonzalez, Rafael; Freissinet, Caroline; McKay, Christopher P.; Archer, Paul Douglas; Buch, Arnaud; Eigenbrode, Jennifer L.; Franz, Heather; Glavin, Daniel Patrick; Ming, Douglas W/; Steele, Andrew; Szopa, Cyril; Wray, James J.; Conrad, Pamela Gales; Mahaffay, Paul R.

    2013-01-01

    The Sample Analysis at Mars (SAM) instrument suite on the Mars Science Laboratory (MSL) Curiosity Rover detected both reduced and oxidized nitrogen-bearing compounds during the pyrolysis of surface materials from three sites at Gale Crater. Preliminary detections of nitrogen species include NO, HCN, ClCN, CH3CN, and TFMA (trifluoro-Nmethyl-acetamide). On Earth, nitrogen is a crucial bio-element, and nitrogen availability controls productivity in many environments. Nitrogen has also recently been detected in the form of CN in inclusions in the Martian meteorite Tissint, and isotopically heavy nitrogen (delta N-15 approx +100per mille) has been measured during stepped combustion experiments in several SNC meteorites. The detection of nitrogen-bearing compounds in Martian regolith would have important implications for the habitability of ancient Mars. However, confirmation of indigenous Martian nitrogen bearing compounds will require ruling out their formation from the terrestrial derivatization reagents (e.g. N-methyl-N-tert-butyldimethylsilyl-trifluoroacetamide, MTBSTFA and dimethylformamide, DMF) carried for SAM's wet chemistry experiment that contribute to the SAM background. The nitrogen species we detect in the SAM solid sample analyses can also be produced during laboratory pyrolysis experiments where these reagents are heated in the presence of perchlorate, a compound that has also been identified by SAM in Mars solid samples. However, this does not preclude a Martian origin for some of these compounds, which are present in nanomolar concentrations in SAM evolved gas analyses. Analysis of SAM data and laboratory breadboard tests are underway to determine whether nitrogen species are present at higher concentrations than can be accounted for by maximum estimates of nitrogen contribution from MTBSTFA and DMF. In addition, methods are currently being developed to use GC Column 6, (functionally similar to a commercial Q-Bond column), to separate and identify

  6. Comparison of yttrium and indium complexes of DOTA-BA and DOTA-MBA: models for (90)Y- and (111)In-labeled DOTA-biomolecule conjugates.

    Science.gov (United States)

    Liu, Shuang; Pietryka, John; Ellars, Charles E; Edwards, D Scott

    2002-01-01

    Yttrium and indium complexes of 1,4,7,10-tetraaza-4,7,10-tris(carboxymethyl)-1-cyclododecylacetylbenzylamine (DOTA-BA) and 1,4,7,10-tetraaza-4,7,10-tris(carboxymethyl)-1-cyclododecylacetyl-R-(+)-alpha-methylbenzylamine (DOTA-MBA) were prepared in order to study solution structures of (90)Y- and (111)In-labeled DOTA-biomolecule conjugates. (90)Y and (111)In complexes M(L) (M = (90)Y and (111)In; L = DOTA-BA and DOTA-MBA) were prepared from the reaction of MCl(3) with DOTA-BA and DOTA-MBA, respectively, in ammonium acetate buffer. A reverse phase HPLC method revealed that both (90)Y and (111)In complexes show only one radiometric peak in their radio-HPLC chromatograms. It was also found that (111)In(DOTA-BA) and (111)In(DOTA-MBA) are more hydrophilic than their corresponding (90)Y analogues, suggesting different coordination spheres in (111)In and (90)Y complexes of the same DOTA conjugate. Complexes M(L) (M = Y and In; L = DOTA-BA and DOTA-MBA) were prepared and characterized by HPLC, LC-MS, and NMR ((1)H and (13)C) methods. The HPLC concordance experiments for (90)Y(DOTA-MBA)/Y(DOTA-MBA) and (111)In(DOTA-MBA)/In(DOTA-MBA) show that the same complex is prepared at both tracer and macroscopic levels. The NMR data ((1)H and (13)C) clearly demonstrates that Y(DOTA-BA) and Y(DOTA-MBA) exist in solution as one predominant isomer. VT NMR data ((1)H and (13)C) show that In(DOTA-BA) and In(DOTA-MBA) are fluxional at room temperature while Y(DOTA-BA) and Y(DOTA-MBA) become fluxional only at elevated temperatures. The fluxionality of these complexes is due to rapid rotation of acetate/acetamide chelating arms and inversion of ethylenic groups of the macrocyclic ring.

  7. 抗痴呆药物CPI-1189的合成工艺改进%Improved synthesis of anti-dementia drug CPI-1189

    Institute of Scientific and Technical Information of China (English)

    赵金会; 王亚楼; 魏臻

    2013-01-01

    4-Acetamide-N-(tert-butyl)benzamide(CPI-1189) treatment of dementia,associated with AIDS virus(HIV-l) infection was synthesized from 4-nitrobenzoic acid via 4-step reactions, including chlorina-tion, amidation, reduction and N-acylation. The 4-nitrobenzoic acid reacted with thionyl chloride to give 4-ni-trobenzoyl chloride, which was condensed with tert-butyl amine to give N-( tert-butyl) 4-nitrobenzamide (2). The nitro group of compound2 was then reduced to amino group[4-amino-N(tert-butyl)benzamide, 3] by transfer hydrogenation with hydrazine and 5% Pd/C. Finally, acylation of amino group compound 3 with acetyl chloride provided the title compound. The overall yield of the target compound was 67. 9% ,and its structure was confirmed by elemental analysis,MS,and 'H-NMR. In comparison with the reported procedure , the improved process has the advantage of low cost, simple operation, short reaction time and aptness for industrial production.%目的 合成抗痴呆药物4-乙酰氨基-N-(叔丁基)苯甲酰胺(CPI-1189)并优化其合成工艺.方法 以4-硝基苯甲酸为起始原料,经过酰氯化、酰胺化、催化转移氢化和N-乙酰化4步反应合成目标化合物.结果 目标化合物的总收率为67.9%,其化学结构经元素分析、1H-NMR、MS谱确证.结论 与文献报道的方法相比较,本工艺以氯化亚砜为氯化剂,降低了成本,并改进了硝基还原反应工艺,缩短了反应时间,使操作条件更为简单、实用.

  8. 生长素合成途径的研究进展%Research Advances in Auxin Biosynthesis

    Institute of Scientific and Technical Information of China (English)

    王家利; 刘冬成; 郭小丽; 张爱民

    2012-01-01

    This review focuses on recent advances in the study of auxin biosynthesis. Auxins are compounds with an aromatic ring and a carboxylic acid group that play an important role in many aspects of plant growth and development. Both plants and some pathogens can produce indole-3-acetic acid (IAA), the most abundant naturally occurring auxin, to modulate plant growth. Recently, several key genes involved in IAA biosynthesis have been identified and characterized. Advances in auxin biology provide novel insights into auxin biosynthesis. Genetic and biochemical studies have revealed two major pathways: Trp-dependent and independent pathways. Intermediates produced during IAA synthesis have led to the proposal of four pathways for biosynthesis of IAA from Trp in plants: indole-3-acetaldoxime, indole-3-pyruvic acid, tryptamine, and indole-3-acetamide pathways.%生长素是一类含有一个不饱和芳香族环和一个乙酸侧链的内源激素,参与植物生长发育的许多过程.植物和一些侵染植物的病原微生物都可以通过改变生长素的合成来调节植株的生长.吲哚-3-乙酸(IAA)是天然植物生长素的主要活性成分.近年来,随着IAA生物合成过程中一些关键调控基因的克隆和功能分析,人们对IAA的生物合成途径有了更加深入的认识.IAA的生物合成有依赖色氨酸和非依赖色氨酸两条途径.依据IAA合成的中间产物不同,依赖色氨酸的生物合成过程通常又划分成4条支路:吲哚乙醛肟途径、吲哚丙酮酸途径、色胺途径和吲哚乙酰胺途径.该文综述了近几年在IAA生物合成方面取得的新进展.

  9. Analysis of Volatile Metabolites Released by Staphylococcus Aureus using Gas Chromatography-Mass Spectrometry and Determination of its Antifungal Activity

    Directory of Open Access Journals (Sweden)

    Hayfaa Hussein Jaddoa

    2016-08-01

    Full Text Available Bacterial volatile organic compounds (VOCs have been considered as sensitive and specific biomarkers for bacterial detection in human specimens and culture media. The possibility of using VOCs markers as one of the largest groups of bacterial metabolites would open a new frontier for developing more efficient techniques in the diagnosis of bacterial infections. The aims of this research were analysis of the bioactive chemical products and evaluation of antibacterial and antifungal activity. Bioactives (chemical compounds often referred to as secondary metabolites were analyzed using gas chromatography-mass spectroscopy (GC-MS techniques, then the in vitro antibacterial and antifungal activity of the methanolic extract was evaluated. Thirty five bioactive compounds were identified in the methanolic extract of Staphylococcus aureus. GC-MS analysis of Staphylococcus aureus revealed the existence of the: Hexanoic acid , 2-methyl, 12,15-Octadecadiynoic acid , methyl ester, 1-Aminononadecane ,N-trifluoroacetyl-, N-[3-[N-Aziridyl]propylidene]hexylamine, N-(2,5-Dicyano-3,4-dihydro-2H-pyrrol-2-yl-acetamide, 3-Cyclohex-3-enyl-propionic acid, 1-Methyl-4-[nitromethyl]-4-piperidinol, 3-Azonia-5-hexyn-1-ol , N,N-dimethyl-O-acetyl-,bromide, 1-Hexadecanol -2-methyl-, 1-Propyl-3,6-diazahomoadamantan, 9-Borabicyclo[3.3.1]nonane , 9-mercapto-, Benzyl methyl ketone, L-Aspartic acid ,N-glycyl-, Aminoacetamide , N-methyl-N-[4-(1-pyrrolidinyl-2-butynyl]-, Tertbutyloxyformamide , N-methyl-N-[4-(1-pyrrolidinyl-2-butyn, 5,7-Dodecadiyn-1,12-diol, Deoxyspergualin, D-Streptamine , O-6-deoxy-α-D-glucopyranosyl-(1-4, dl-Citrulline, N-[3-Diethylaminopropyl]-4-oxo-1,2,3,4,5,6,7,8-octahydroqui, N-Propionyl-D-glucoseamine, Cystine, 3,4-Dihydrocoumarin ,6-fluoro-4,4-dimethyl-, 4-(2,5-Dihydro-3-methoxyphenylbutylamine, 3-methoxy-2-(1-methylethyl-5-(2-methylpropylpyrazine, Uric acid, Thiocyanic acid 4-methoxy-2,6-dimethyl-3-pyridyl ester, 12-Dimethylamino-10-oxododecanoic acid

  10. Isolation and Denitrification Characteristics of a Heterotrophic Nitrification Bacterium%一株异养硝化细菌的分离鉴定和脱氮特性研究

    Institute of Scientific and Technical Information of China (English)

    王洁; 蓝江林; 刘波

    2013-01-01

    筛选对高浓度NH3-N养殖废水具有高效硝化能力的菌株,研究其硝化性能.通过比较几种已报道的筛选方法和不同生境中异养硝化细菌筛选效果,确定了以乙酰胺为唯一碳源和氮源,从高氨氮生境中可以筛选到高效的异养硝化细菌;进一步通过富集培养分离,从沼气池出水口水中分离到一株异养硝化细菌,并根据部分长度的16S rDNA序列进行了系统发育分析.该菌株具有高效异养硝化功能,在初始氨氮浓度为104 mg· L-1的异养氨化培养基中培养12h后,氨氮和总氮去除率分别达81.7%和53.7%,最终氨氮和总氮去除率可达90.1%和61.3%,且培养液中无明显的硝酸盐氮和亚硝酸盐氮累积.16S rDNA的序列分析鉴定,该菌株与Paracoccus denitrificars具有99%相似性,结合生理生化分析认定该菌株是一株脱氮副球菌,命名为Paracoccus denitrificans FJAT-14899.筛选出的菌株Paracocc us denitrificans FJAT-14899对氨氮具有高效的去除率,显示了良好的应用前景.%The present paper dealt with isolation and denitrification characteristics of a heterotrophic nitrification bacterium,which isolated from the high NH3-N swine wastewater.Based on the screening methods published by some scientists,a isolating method in the study was put forward to used an acetamide as a sole carbon and nitrogen source to screen a heterotrophic nitrifying bacterium from the swine wastewater.An efficient heterotrophic nitrification bacterium was isolated and identified with 16S rDNA sequence.The phylogenetic analysis of the strain was performed based on the 16S rDNA sequence.The efficiency of heterotrophic nitrification was detected for the strain.The strain FJAT-14899 was identified to be Paracoccus denitrificans with the aid of 16S rDNA sequencing.The removal rates for the total concentrations of nitrogen and NH4-N were 81.7% and 53.7% in 12 h cultural time.The final removal rates of the total nitrogen and NH4

  11. Rhodococcus sp.BX2菌对乙腈的降解特性及降解途径研究%Characteristics and pathway of acetonitrile degradation by Rhodococcus sp.BX2

    Institute of Scientific and Technical Information of China (English)

    孙晶; 熊明华; 成小松; 李悦; 臧海莲; 李春艳

    2012-01-01

    对Rhodococcus sp.BX2菌降解乙腈的特性及其降解途径进行了研究.结果显示,在底物浓度为800mg·L-1,接种量为1.0%,培养温度为35℃,环境pH为7.5的条件下,16h时Rhodococcus sp.BX2菌对乙腈的降解率为95.98%;添加葡萄糖可在培养初期加快Rhodococcus sp.BX2菌的生长和对乙腈的降解,蔗糖、乙酰胺和尿素对其影响不大.将BX2菌接种到含有高乙腈浓度(25000mg·L-1)的合成废水中,培养180h后,乙腈降解率可达88.59%.在催化反应60min后,Rhodococcus sp.BX2腈水合酶与腈水解酶的总酶活可达到422.81U·mL-1,对其相关基因序列的分析结果表明,Rhodococcus sp.BX2中同时存在腈水解酶基因和腈水合酶基因,因此,确定乙腈的降解主要由腈水合酶途径完成,可能同时存在腈水解酶的降解途径.%The characteristics and pathway of acetonitrile degradation by Rhodococcus sp.BX2 were investigated in this study. Results showed that with the initial acetonitrile concentration of 800 mg · L-1, the degradation rate was 95.98% in 16 hours under the condition of inoculum 1.0%, 35 ℃ and pH value 7.5.Glucose could accelerate the degradation of acetonitrile in the initial period, while sucrose, acetamide and urea had slight impact. The degradation rate could reach 88.59% when BX2 was cultured in the synthetic wastewater with high concentration of acetonitrile (25000 mg · L-1) for 180 hours. Total enzyme activities was 422.81 U · mL-1 when incubated for 60 minutes. The results of related genes sequence showed that Rhodococcus sp BX2 had both nitrile hydrolase gene and nitrile hydratase gene. The degradation pathway of acetonitrile by Rhodococcus sp. BX2 was mainly nitrile hydratase (NHase), with possible pathway of the nitrile hydrolase.

  12. Interactions of Plutonium and Lanthanides with Ordered Mesoporous Materials

    Science.gov (United States)

    Parsons-Moss, Tashi

    Pu(IV), Pu(VI), Eu(III), Ce(III), and Zr(IV). The acetamide phosphonate functionalized silica called Ac-Phos-SBA-15 required more extensive synthesis than the other three functionalized silica materials. Development of functionalized mesoporous silica extractants for actinides is contingent on their synthesis and hydrolytic stability, and these two aspects of the Ac-Phos-SBA-15 material are discussed. This material showed the highest binding affinity for all of the target ions, and the sorption and desorption of Pu(VI) to Ac-Phos-SBA-15 was extensively investigated. Ordered mesoporous carbons are attractive as sorbents because of their extremely high surface areas and large pore volumes, and could be suitable substrates for the development of actinide sensors based on their electrochemical properties. Three different mesoporous carbon materials were synthesized by collaborators to test their application as radionuclide sorbent materials. The first is called CMK (carbons mesostructured by Korea Advanced Institute of Science and Technology), and was synthesized using a hard silica template with 3D-bicontinuous ordered mesostructure. Highly ordered body-centered cubic mesoporous carbon was synthesized by self-assembly of a phenol resin around a soft polymer template, and this material is known as FDU-16 (Fudan University). Etching of the silica portion of mesoporous carbon-silica composites created the 2D-hexagonal mesoporous carbon called C-CS (carbon from carbon-silica nanocomposites) with a bimodal pore size distribution. The as-synthesized nanocast mesoporous carbon in this work is called UN CMK, and the same material after oxidation treatment with nitric acid is called OX CMK. A portion of both FDU-16-type and C-CS-type ordered mesoporous carbons were oxidized with acidic ammonium persulfate, which created the oxidized carbon materials called FDU-16-COOH and C-CS-COOH, respectively. The mesoporous carbons were characterized by scanning electron microscopy to view

  13. Multifaceted metabolomics approaches for characterization of lignocellulosic biomass degradation products formed during ammonia fiber expansion pretreatment

    Science.gov (United States)

    Vismeh, Ramin

    Lignocellulosic biomass represents a rather unused resource for production of biofuels, and it offers an alternative to food sources including corn starch. However, structural and compositional impediments limit the digestibility of sugar polymers in biomass cell walls. Thermochemical pretreatments improve accessibility of cellulose and hemicellulose to hydrolytic enzymes. However, most pretreatment methods generate compounds that either inhibit enzymatic hydrolysis or exhibit toxicity to fermentive microorganisms. Characterization and quantification of these products are essential for understanding chemistry of the pretreatment and optimizing the process efficiency to achieve higher ethanol yields. Identification of oligosaccharides released during pretreatment is also critical for choosing hydrolases necessary for cost-effective hydrolysis of cellulose and hemicellulose to fermentable monomeric sugars. Two chapters in this dissertation describe new mass spectrometry-based strategies for characterization and quantification of products that are formed during ammonia fiber expansion (AFEX) pretreatment of corn stover. Comparison of Liquid Chromatography Mass Spectrometry (LC/MS) profiles of AFEX-treated corn stover (AFEXTCS) and untreated corn stover (UTCS) extract shows that ammonolysis of lignin carbohydrate ester linkages generates a suite of nitrogenous compounds that are present only in the AFEXTCS extract and represent a loss of ammonia during processing. Several of these products including acetamide, feruloyl, coumaroyl and diferuloyl amides were characterized and quantified in the AFEXTCS extracts. The total amount of characterized and uncharacterized phenolic amides measured 17.4 mg/g AFEXTCS. Maillard reaction products including pyrazines and imidazoles were also identified and measured in the AFEXTCS extract totaling almost 1 mg/g AFEXTCS. The total of quantified nitrogenous products that are formed during AFEX was 43.4 mg/g AFEXTCS which was equivalent

  14. 耐碱放线菌Streptomyces sindenensis OUCMDZ-1368的次生代谢产物研究%Secondary metabolites of alkalitolerant Streptomyces sindenensis OUCMDZ-1368

    Institute of Scientific and Technical Information of China (English)

    廖庆云; 王智颖; 李文均; 朱伟明

    2015-01-01

    目的 研究碱胁迫对放线菌次生代谢产物的影响,寻找结构新颖并具有抗菌和肿瘤细胞毒活性的化合物.方法 采用化学和生物活性相结合的集成筛选方法,从耐碱放线菌中筛选获得代谢产物丰富并具有生物活性的目标菌株;通过碱胁迫目标菌株,利用硅胶柱色谱、凝胶柱色谱和高效液相色谱等方法对发酵产物进行分离和纯化,运用波谱学和钼靶X-射线单晶衍射分析方法鉴定化合物的结构.结果 筛选到一株高产吩嗪生物碱的耐碱放线菌OUCMDZ-1368,鉴定为链霉菌Streptomyces sindenensis;该菌株在pH9的培养基中的次生代谢产物的产量最大,从其发酵产物中分离鉴定了11个化合物,其结构分别为phenazine-1-carboxamide(1,主产物)、phenazine-1-carboxylic acid(2,主产物)、(E)-2-non-l-en-l-yl-4(1H)quinolone (3)、2-methyl-4(1H)quinolone (4)、2-heptyl-4(1H)quinolone (5)、2-nonyl-4(1H)quinolone (6)、2-undecyl-4(1H) quinolone (7)、2-heptyl-3-hydroxy-4(1H)quinolone (8)、2-nonyl-3-hydroxyl-4(1H)quinolone (9)、S-methyl-2,4-dihydroxy-3,5-dimethyl-6-isopropylbenzothioate (10)和N-[2-(4-hydroxyphenyl)ethyl] acetamide (11);化合物1和2对A549细胞有中等程度抑制活性,IC50分别为4.9和5.0μmol/L,化合物1-10分别对金黄色葡萄球菌、枯草杆菌、铜绿假单孢菌、产气杆菌以及白念珠菌表现出不同程度的抑制作用(MIC 17~45tmol/L).结论 培养基的pH值影响放线菌的次生代谢产物,通过碱调节可以诱导微生物产生不同的活性代谢产物.

  15. Azospirillum, a free-living nitrogen-fixing bacterium closely associated with grasses: genetic, biochemical and ecological aspects.

    Science.gov (United States)

    Steenhoudt, O; Vanderleyden, J

    2000-10-01

    nitrogen-status. NifL was found to be a redox-sensitive flavoprotein. The relief of NifL inhibition on NifA activity, in response to N-limitation, is suggested to involve a P(II)-like protein. Moreover, nitrogenase activity is regulated according to the intracellular nitrogen and O(2) level. In A. brasilense and Azospirillum lipoferum posttranslational control of nitrogenase, in response to ammonium and anaerobiosis, involves ADP-ribosylation of the nitrogenase iron protein, mediated by the enzymes DraT and DraG. At least three pathways for indole-3-acetic acid (IAA) biosynthesis in A. brasilense exist: two Trp-dependent (the indole-3-pyruvic acid and presumably the indole-3-acetamide pathway) and one Trp-independent pathway. The occurrence of an IAA biosynthetic pathway not using Trp (tryptophan) as precursor is highly unusual in bacteria. Nevertheless, the indole-3-pyruvate decarboxylase encoding ipdC gene is crucial in the overall IAA biosynthesis in Azospirillum. A number of genes essential for Trp production have been isolated in A. brasilense, including trpE(G) which codes for anthranilate synthase, the key enzyme in Trp biosynthesis. The relevance of each of these four aspects for plant growth promotion by Azospirillum is discussed. PMID:10978548

  16. Long-term existence of cerebral hypoxic tissue in a rat model of cerebral ischemia/reperfusion injury

    Institute of Scientific and Technical Information of China (English)

    Yidong Wang; Jingrui Pan; Yu Qiu; Xiangpen Li; Mei Li; Ying Peng

    2009-01-01

    BACKGROUND: Hypoxic tissue surrounding the ischemic core may represent the ischemic penumbra following cerebral infarction. However, some studies have shown that the duration of ischemic tissue is longer than previously believed.OBJECTIVE: To clarify whether cerebral hypoxic tissue could survive long-term and whether it is altered in rats following cerebral infarction; to establish an ischemia/reperfusion model in which hypoxic tissue exists for extended periods of time.DESIGN, TIME AND SETTING: A completely randomized grouping and controlled experiment was performed at the Experimental Animal Center of Sun Yat-sen University and Medical Research Center, the Second Affiliated Hospital of Sun Yat-sen University between June and December 2008. MATERIALS: 4,9-diaza-3,3,10,10-tetramethyldodecan-2, 11-dione dioxime (BnAO) (HL91), used as the hypoxic marker for autoradiography, was supplied by the Beijing Syncor Star Medicinal, China, and the flesh eluent Na99TcmO4 to mark HL91 was supplied by Guangzhou Medical Isotope Center of the China Institute of Atomic Energy. 2-(2-nitro-1H-imidazole-1-yl)-N-(2,2,3,3,3-pentafluoropropyl) acetamide (EF5) and its antibody ELK3-51, used as a hypoxic marker for immunofluorescence, were supplied by the University of Pennsylvania, USA.METHODS: Male Sprague Dawley rats were randomly divided into four groups: 1.5-hour ischemia/reperfusion group (1.5 h IR), 2-hour ischemia/reperfusion group (2 h IR), 3-hour ischemia/reperfusion group (3 h IR), and permanent ischemia (PI) group, with 21 rats in each group. The middle cerebral artery occlusion model was established using the intraluminal suture method, while reperfusion was performed by removing the suture at each observation time point. However, in the PI group, the suture was left in the artery.MAIN OUTCOME MEASURES: Area and average absorbance of fluorescence, representing hypoxic tissue, were measured by image-analysis.RESULTS: Autoradiography revealed positive hypoxia at days 1 and 14

  17. Absorption of CO2 in a novel ternary deep eutectic solvent%三元低共熔离子液体中CO2的吸收

    Institute of Scientific and Technical Information of China (English)

    李桂花; 单海芳; 艾宁; 邓东顺

    2015-01-01

    由 N,N-二甲基乙酰胺、氯化胆碱、乙二醇或丙三醇以不同的摩尔比(1:1:3,1:1:4)合成了一系列三元低共熔离子液体(nDMA:nCC:nethylene glycol=1:1:3,1:1:4,nDMA:nCC:nglycerol=1:1:3,1:1:4).在293.15~323.15 K温度下,间隔10℃,0~600.0 kPa压力范围内,用等温饱和法测量了CO2在三元体系中的溶解度.CO2在体系中的溶解度随压力增大呈线性增大趋势,随温度升高而减小.计算了亨利常数,结果表明,CO2在由N,N-二甲基乙酰胺,氯化胆碱,乙二醇以摩尔比1:1:3合成的三元体系,温度为293.15 K下,亨利常数最小,最小值为2.174 MPa·kg·mol?1.报道了关于 CO2吸收的热动力学性质,包括焓变、熵变、Gibbs 自由能变.其中,焓变为负值,说明此吸收为放热过程.%A series of novel ternary deep eutectic solvents (TDESs) were synthesized fromN,N-dimethyl acetamide (DMA), choline chloride (CC) and ethylene glycol or glycerol with different mole ratios (nDMA:nCC:nethylene glycol=1:1:3, 1:1:4,nDMA:nCC:nglycerol=1:1:3, 1:1:4). Solubilities of CO2 in TDESs were determined in the temperature rangeT=293.15—323.15 K with 10℃ intervals under pressure ranging from 0 to 600.0 kPa using the isochoric saturation method. The solubility of CO2 in the liquids increased linearly with increasing pressure and decreased with increasing temperature. Henry's constants were calculated, while TDES obtained from DMA, CC and ethylene glycol with mole ratio 1:1:3 showing the lowest value of 2.174 MPa·kg·mol?1 at 293.15 K. Thermodynamics of CO2 absorption were also calculated, including enthalpy, entropy, Gibbs free energy. The negative enthalpy demonstrated that the process was exothermic.

  18. Azospirillum, a free-living nitrogen-fixing bacterium closely associated with grasses: genetic, biochemical and ecological aspects.

    Science.gov (United States)

    Steenhoudt, O; Vanderleyden, J

    2000-10-01

    nitrogen-status. NifL was found to be a redox-sensitive flavoprotein. The relief of NifL inhibition on NifA activity, in response to N-limitation, is suggested to involve a P(II)-like protein. Moreover, nitrogenase activity is regulated according to the intracellular nitrogen and O(2) level. In A. brasilense and Azospirillum lipoferum posttranslational control of nitrogenase, in response to ammonium and anaerobiosis, involves ADP-ribosylation of the nitrogenase iron protein, mediated by the enzymes DraT and DraG. At least three pathways for indole-3-acetic acid (IAA) biosynthesis in A. brasilense exist: two Trp-dependent (the indole-3-pyruvic acid and presumably the indole-3-acetamide pathway) and one Trp-independent pathway. The occurrence of an IAA biosynthetic pathway not using Trp (tryptophan) as precursor is highly unusual in bacteria. Nevertheless, the indole-3-pyruvate decarboxylase encoding ipdC gene is crucial in the overall IAA biosynthesis in Azospirillum. A number of genes essential for Trp production have been isolated in A. brasilense, including trpE(G) which codes for anthranilate synthase, the key enzyme in Trp biosynthesis. The relevance of each of these four aspects for plant growth promotion by Azospirillum is discussed.

  19. Field measurements of trace gases and aerosols emitted by peat fires in Central Kalimantan, Indonesia, during the 2015 El Niño

    Science.gov (United States)

    Stockwell, Chelsea E.; Jayarathne, Thilina; Cochrane, Mark A.; Ryan, Kevin C.; Putra, Erianto I.; Saharjo, Bambang H.; Nurhayati, Ati D.; Albar, Israr; Blake, Donald R.; Simpson, Isobel J.; Stone, Elizabeth A.; Yokelson, Robert J.

    2016-09-01

    of the EFs for CO2 (-8 %), CH4 (-55 %), NH3 (-86 %), CO (+39 %), and other gases compared with widely used recommendations for tropical peat fires based on a lab study of a single sample published in 2003. BTEX compounds (benzene, toluene, ethylbenzene, xylenes) are important air toxics and aerosol precursors and were emitted in total at 1.5 ± 0.6 g kg-1. Formaldehyde is probably the air toxic gas most likely to cause local exposures that exceed recommended levels. The field results from Kalimantan were in reasonable agreement with recent lab measurements of smoldering Kalimantan peat for "overlap species," lending importance to the lab finding that burning peat produces large emissions of acetamide, acrolein, methylglyoxal, etc., which were not measurable in the field with the deployed equipment and implying value in continued similar efforts. The aerosol optical data measured include EFs for the scattering and absorption coefficients (EF Bscat and EF Babs, m2 kg-1 fuel burned) and the single scattering albedo (SSA) at 870 and 405 nm, as well as the absorption Ångström exponents (AAE). By coupling the absorption and co-located trace gas and filter data we estimated black carbon (BC) EFs (g kg-1) and the mass absorption coefficient (MAC, m2 g-1) for the bulk organic carbon (OC) due to brown carbon (BrC). Consistent with the minimal flaming, the emissions of BC were negligible (0.0055 ± 0.0016 g kg-1). Aerosol absorption at 405 nm was ˜ 52 times larger than at 870 nm and BrC contributed ˜ 96 % of the absorption at 405 nm. Average AAE was 4.97 ± 0.65 (range, 4.29-6.23). The average SSA at 405 nm (0.974 ± 0.016) was marginally lower than the average SSA at 870 nm (0.998 ± 0.001). These data facilitate modeling climate-relevant aerosol optical properties across much of the UV/visible spectrum and the high AAE and lower SSA at 405 nm demonstrate the dominance of absorption by the organic aerosol. Comparing the Babs at 405 nm to the simultaneously measured OC mass