Catalytic Production of Ethanol from Biomass-Derived Synthesis Gas

Energy Technology Data Exchange (ETDEWEB)

Trewyn, Brian G. [Colorado School of Mines, Golden, CO (United States); Smith, Ryan G. [Iowa State Univ., Ames, IA (United States)

2016-06-01

Heterogeneous catalysts have been developed for the conversion of biomass-derived synthetic gas (syngas) to ethanol. The objectives of this project were to develop a clean synthesis gas from biomass and develop robust catalysts with high selectivity and lifetime for C₂ oxygenate production from biomass-derived syngas and surrogate syngas. During the timeframe for this project, we have made research progress on the four tasks: (1) Produce clean bio-oil generated from biomass, such as corn stover or switchgrass, by using fast pyrolysis system, (2) Produce clean, high pressure synthetic gas (syngas: carbon monoxide, CO, and hydrogen, H₂) from bio-oil generated from biomass by gasification, (3) Develop and characterize mesoporous mixed oxide-supported metal catalysts for the selective production of ethanol and other alcohols, such as butanol, from synthesis gas, and (4) Design and build a laboratory scale synthesis gas to ethanol reactor system evaluation of the process. In this final report, detailed explanations of the research challenges associated with this project are given. Progress of the syngas production from various biomass feedstocks and catalyst synthesis for upgrading the syngas to C₂-oxygenates is included. Reaction properties of the catalyst systems under different reaction conditions and different reactor set-ups are also presented and discussed. Specifically, the development and application of mesoporous silica and mesoporous carbon supports with rhodium nanoparticle catalysts and rhodium nanoparticle with manganese catalysts are described along with the significant material characterizations we completed. In addition to the synthesis and characterization, we described the activity and selectivity of catalysts in our micro-tubular reactor (small scale) and fixed bed reactor (larger scale). After years of hard work, we are proud of the work done on this project, and do believe that this work will provide a solid

Microwave-Assisted Synthesis of Phenothiazine and Quinoline Derivatives

Science.gov (United States)

Găină, Luiza; Cristea, Castelia; Moldovan, Claudia; Porumb, Dan; Surducan, Emanoil; Deleanu, Călin; Mahamoud, Abdalah; Barbe, Jacques; Silberg, Ioan A.

2007-01-01

Application of a dynamic microwave power system in the chemical synthesis of some phenothiazine and quinoline derivatives is described. Heterocyclic ring formation, aromatic nucleophilic substitution and heterocyclic aldehydes/ketones condensation reactions were performed on solid support, or under solvent free reaction conditions. The microwave-assisted Duff formylation of phenothiazine was achieved. Comparison of microwave-assisted synthesis with the conventional synthetic methods demonstrates advantages related to shorter reaction times and in some cases better reaction yields.

Microwave-Assisted Synthesis of Phenothiazine and Qinoline Derivatives

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Ioan A. Silberg

2007-02-01

Full Text Available Application of a dynamic microwave power system in the chemical synthesis ofsome phenothiazine and quinoline derivatives is described. Heterocyclic ring formation,aromatic nucleophilic substitution and heterocyclic aldehydes/ketones condensationreactions were performed on solid support, or under solvent free reaction conditions. Themicrowave-assisted Duff formylation of phenothiazine was achieved. Comparison ofmicrowave-assisted synthesis with the conventional synthetic methods demonstratesadvantages related to shorter reaction times and in some cases better reaction yields.

Synthesis and Biological Evaluation of Resveratrol Derivatives as Melanogenesis Inhibitors

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Qing Liu

2015-09-01

Full Text Available Resveratrol (1, a naturally occurring stilbene compound, has been suggested as a potential whitening agent with strong inhibitory activity on melanin synthesis. However, the use of resveratrol in cosmetics has been limited due to its chemical instability and poor bioavailability. Therefore, resveratrol derivatives were prepared to improve bioavailability and anti-melanogenesis activity. Nine resveratrol derivatives including five alkyl ether derivatives with C2H5, C4H9, C5H11, C6H13, and C8H17 (2a–2e and four ester derivatives with CH3, CH=C(CH32, CH(C2H5C4H9, C7H15 (3a–3d were newly synthesized and their effect on melanin synthesis were assessed. All the synthetic derivatives efficiently reduced the melanin content in α-MSH stimulated B16F10 melanoma cells. Further investigation showed that the inhibitory effect of 2a on melanin synthesis was achieved not by the inhibition of tyrosinase activity but by the inhibition of melanogenic enzyme expressions such as tyrosinase and tyrosinase-related protein (TRP-1. Our synthetic resveratrol derivatives have more lipophilic properties than resveratrol by the addition of alkyl or acyl chains to free hydroxyl moiety of resveratrol; thus, they are expected to show better bioavailability in skin application. Therefore, we suggest that our synthetic resveratrol derivatives might be promising candidates for better practical application to skin-whitening cosmetics.

Molecular design, synthesis and physical properties of novel Cytisine-derivatives - Experimental and theoretical study

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Ivanova, Bojidarka; Spiteller, Michael

2013-02-01

The paper presented a comprehensive theoretical and experimental study on the molecular drugs-design, synthesis, isolation, physical spectroscopic and mass spectrometric elucidation of novel functionalization derivatives of Cytisine (Cyt), using nucleosidic residues. Since these alkaloids have established biochemical profile, related the binding affinity of the nicotinic acetylcholine receptors (nAChRs), particularly α7 sub-type, the presented correlation between the molecular structure and properties allowed to evaluated the highlights of the biochemical hypothesises related the Schizophrenia. The anticancer activity of α7 subtype agonists and the crucial role of the nucleoside-based medications in the cancer therapy provided opportunity for further study on the biochemical relationship between Schizophrenia and few kinds of cancers, which has been hypothesized recently. The physical electronic absorptions (EAs), circular dichroic (CD) and Raman spectroscopic (RS) properties as well as mass spectrometric (MS) data, obtained using electrospray ionization (ESI) and atmospheric-pressure chemical ionization (APCI) methods under the positive single (MS) and tandem (MS/MS) modes of operation are discussed. Taking into account reports on a fatal intoxication of Cyt, the presented data would be of interest in the field of forensic chemistry, through development of highly selective and sensitive analytical protocols. Quantum chemical method is used to predict the physical properties of the isolated alkaloids, their affinity to the receptor loop and gas-phase stabilized species, observed mass spectrometrically.

Design, Synthesis and Antitumor Activity of Novel 4-Methyl-(3'S,4'S-cis-khellactone Derivatives

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Taigang Liang

2013-04-01

Full Text Available An asymmetric synthesis of a series of novel 4-methyl-(3'S,4'S-cis-khellactone derivatives 3a–o is reported for the first time. Their structures were confirmed by 1H-NMR, 13C-NMR and MS. Their cytotoxic activity was evaluated by the MTT assay against three selected human cancer cell lines: HEPG-2 (human liver carcinoma, SGC-7901 (human gastric carcinoma, LS174T (human colon carcinoma. Some compounds showed high inhibitory activity against these human cancer cell lines. Among them, compound 3a exhibited strong cytotoxicity, with IC50 values ranging from 8.51 to 29.65 μM. The results showed that 4-methyl-cis-khellactone derivatives with S,S configuration could be a potential antitumor agents.

Design, Synthesis, and Biological Evaluation of Vanillin Hydroxamic Acid Derivatives as Novel Peptide Deformylase Inhibitors.

Science.gov (United States)

Gao, Jian; Qiu, Shengzhi; Liang, Li; Hao, Zhixiang; Zhou, Qianqian; Wang, Fanfan; Mou, Jie; Lin, Qisi

2018-01-01

Infectious disease is increasingly hampering human health, which challenge the discovery of new antibacterial target. Peptide deformylase (PDF), a metalloenzyme responsible for catalyzing the removal of the N-formyl group from nascent proteins, was considered as an important target in antibacterial drug discovery. Reported here are the design, synthesis and biological evaluation of vanillin hydroxamic acid derivatives. Analysis of the structure-activity relationships lead to the discovery of compound 8, which exhibits promising antibacterial activity against Escherichia coli, Staphylococcus aureus, Aspergillus oryzae, and Aspergillus foetidus with the MIC value of 0.32 µg/ml, 0.32 µg/ml, 0.16 µg/ml and 0.16 µg/ml, respectively. Furthermore, molecular docking study was applied to elucidate binding interaction between compound 8 and PDF, which indicate that compound 8 not only shares the same binding pocket with actinonin, but also has a similar binding pattern. In silico pharmacokinetic and toxicity prediction studies also suggested that compound 8 has a relatively high drug score of 0.80, and has no risk of toxicity. Compound 8 might represent a promising scaffold for the further development of novel antibacterial drugs. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

Proficient synthesis of bioactive annulated pyrimidine derivatives: A review

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Ajmal R. Bhat

2017-11-01

Full Text Available Syntheses of bioactive annulated pyrimidine derivatives are the most significant tasks in N-heterocyclic chemistry because these compounds have proved to be very attractive and useful for the design of new molecular frameworks of potential drugs with varying pharmacological activities. This review paper summarizes the one-pot multicomponent synthesis of annulated nitrogen- and oxygen-containing heterocycles, such as pyrano[2,3-d]pyrimidines, pyrido[2,3-d]pyrimidines and pyrido[2,3-d;5-6-d]dipyrimidines. The synthetic procedure is based on the chemistry of the domino Knoevenagel-Michael addition mechanism. Keywords: Pyrano[2,3-d]pyrimidines, Pyrido[2,3-d]pyrimidines, Pyrido[2,3-d;5-6-d]dipyrimidines, Barbituric acid/Thio-barbituric acid, Aromatic aldehydes, 6-aminouracil

Design, Synthesis and Fungicidal Activities of Some Novel Pyrazole Derivatives

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Xue-Ru Liu

2014-09-01

Full Text Available In order to discover new compounds with good fungicidal activities, 32 pyrazole derivatives were designed and synthesized. The structures of the target compounds were confirmed by 1H-NMR, 13C-NMR, and high-resolution electrospray ionization mass spectrometry (HR-ESI-MS, and their fungicidal activities against Botrytis cinerea, Rhizoctonia solani Kuhn, Valsa mali Miyabe et Yamada, Thanatephorus cucumeris (Frank Donk, Fusarium oxysporum (S-chl f.sp. cucumerinum Owen, and Fusarium graminearum Schw were tested. The bioassay results indicated that most of the derivatives exhibited considerable antifungal activities, especially compound 26 containing a p-trifluoromethyl- phenyl moiety showed the highest activity, with EC50 values of 2.432, 2.182, 1.787, 1.638, 6.986, and 6.043 μg/mL against B. cinerea, R. solani, V. mali, T. cucumeris, F. oxysporum, and F. graminearum, respectively. Moreover, the activities of compounds such as compounds 27–32 were enhanced by introducing isothiocyanate and carboxamide moieties to the 5-position of the pyrazole ring.

Design, Synthesis, and Insecticidal Activity of Some Novel Diacylhydrazine and Acylhydrazone Derivatives

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Jialong Sun

2015-03-01

Full Text Available In this study a series of diacylhydrazine and acylhydrazone derivatives were designed and synthesized according to the method of active group combination and the principles of aromatic group bioisosterism. The structures of the novel derivatives were determined on the basis on 1H-NMR, IR and ESI-MS spectral data. All of the compounds were evaluated for their in vivo insecticidal activity against the third instar larvae of Spodoptera exigua Hiibner, Helicoverpa armigera Hubner, Plutella xyllostella Linnaeus and Pieris rapae Linne, respectively, at a concentration of 10 mg/L. The results showed that all of the derivatives displayed high insecticidal activity. Most of the compounds presented higher insecticidal activity against S. exigua than the reference compounds tebufenozide, metaflumizone and tolfenpyrad, and approximately identical insecticidal activity against H. armigera, P. xyllostella and P. rapae as the references metaflumizone and tolfenpyrad.

An exploration on the synthesis and bio-applications of derivatives ...

African Journals Online (AJOL)

Keeping in view of the importance of this organic moiety in the field of medicine and biology here an attempt has been made to review the synthesis and biological importance of heterocyclic Mannich base derivatives. Keywords: Amines, β-amino carbonyl compounds, Biological activity, Heterocyclic Mannich base derivative ...

Gold-Catalyzed Cyclizations of Alkynol-Based Compounds: Synthesis of Natural Products and Derivatives

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Pedro Almendros

2011-09-01

Full Text Available The last decade has witnessed dramatic growth in the number of reactions catalyzed by gold complexes because of their powerful soft Lewis acid nature. In particular, the gold-catalyzed activation of propargylic compounds has progressively emerged in recent years. Some of these gold-catalyzed reactions in alkynes have been optimized and show significant utility in organic synthesis. Thus, apart from significant methodology work, in the meantime gold-catalyzed cyclizations in alkynol derivatives have become an efficient tool in total synthesis. However, there is a lack of specific review articles covering the joined importance of both gold salts and alkynol-based compounds for the synthesis of natural products and derivatives. The aim of this Review is to survey the chemistry of alkynol derivatives under gold-catalyzed cyclization conditions and its utility in total synthesis, concentrating on the advances that have been made in the last decade, and in particular in the last quinquennium.

Application of a novel design paradigm to generate general nonpeptide combinatorial templates mimicking beta-turns: synthesis of ligands for melanocortin receptors.

Science.gov (United States)

Webb, Thomas R; Jiang, Luyong; Sviridov, Sergey; Venegas, Ruben E; Vlaskina, Anna V; McGrath, Douglas; Tucker, John; Wang, Jian; Deschenes, Alain; Li, Rongshi

2007-01-01

We report the further application of a novel approach to template and ligand design by the synthesis of agonists of the melanocortin receptor. This design method uses the conserved structural data from the three-dimensional conformations of beta-turn peptides to design rigid nonpeptide templates that mimic the orientation of the main chain C-alpha atoms in a peptide beta-turn. We report details on a new synthesis of derivatives of template 1 that are useful for the synthesis of exploratory libraries. The utility of this technique is further exemplified by several iterative rounds of high-throughput synthesis and screening, which result in new partially optimized nonpeptide agonists for several melanocortin receptors.

Synthesis and molecular docking of new hydrazones derived from ...

African Journals Online (AJOL)

Synthesis and molecular docking of new hydrazones derived from ethyl isonipecotate and their biological activities. A Munir, Aziz-ur Rehman, M.A. Abbasi, S.Z. Siddiqui, A Nasir, S.G. Khan, S Rasool, S.A.A. Shah ...

Design, Synthesis and Antifungal/Insecticidal Evaluation of Novel Cinnamide Derivatives

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Yanjun Xu

2011-10-01

Full Text Available Twenty novel cinnamamide derivatives were designed and synthesized using as lead compound pyrimorph, whose morpholine moiety was replaced by β-phenylethylamine. All the compounds were characterized by their spectroscopic data. The fungicidal and insecticidal activities were also evaluated. The preliminary results showed that all the title compounds had certain fungicidal activities against seven plant pathogens at a concentration of 50 μg/mL, and compounds 11a and 11l showed inhibition ratios of up to 90% against R. solani. Most of the title compounds exhibited moderate nematicidal activities. In general, the morpholine ring may be replaced by other amines and a chlorine atom in the pyridine ring is helpful to fungicidal activity.

Synthesis of new oxovanadium (IV) complexes of potential insulinmimetic activity with coumarin-3-carboxylic acid ligands and substituted derivatives

International Nuclear Information System (INIS)

Salas Fernandez, Paloma; Alvino de la Sota, Nora; Galli Rigo-Righi, Carla

2013-01-01

This work comprises the design and synthesis of four new oxovanadium (IV) complexes, a metal which possesses insulin-mimetic action. Coumarin-3-carboxylic acid and three of its 6 -and 6,8- derivatives were used as ligands. Coumarins are of interest due to their well-known biological properties and pharmacological applications; these include the insulino-sensibilizing effect of certain alcoxy-hydroxy-derivatives which might lead to the eventual existence of a synergetic effect with the active metal center. The synthesis of the vanadyl complexes was preceded by the synthesis of the coumarin-3-carboxylic acid and its 6-bromo- derivative, as well as the syntheses of three derivatives not previously reported: 6-bromo-8-metoxi-, 6-bromo-8-nitro-, and 6-bromo-8-hydroxy-, which were prepared by a Knoevenagel condensation reaction. The complexes, on their part, were prepared by a metathesis reaction between VOSO 4 and the corresponding ligands, on the basis of methods reported for other vanadyl complexes and under strict pH control. The coumarin-3-carboxylic ligands and the derivatives were characterized by 1 H-NMR-, FTIR- and UV-Vis-spectroscopy. In the case of the complexes, their paramagnetic character did not allow for NMR characterization, being thus identified by FT-IR-spectroscopy and by the quantitative determination of their vanadium contents. (author)

Design, synthesis, and structure–activity relationships of 2-benzylidene-1-indanone derivatives as anti-inflammatory agents for treatment of acute lung injury

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Xiao S

2018-04-01

Full Text Available Siyang Xiao,1,* Wenxin Zhang,1,* Hongjin Chen,1 Bo Fang,1 Yinda Qiu,2 Xianxin Chen,1 Lingfeng Chen,1 Sheng Shu,1 Yunjie Zhao,1 Zhiguo Liu,1 Guang Liang1 1Chemical Biology Research Center, School of Pharmaceutical Sciences, Wenzhou Medical University, Wenzhou, Zhejiang, China; 2College of Life and Environmental Science, Wenzhou University, Wenzhou, Zhejiang, China *These authors contributed equally to this work Purpose: The purpose of this study was to design and synthesize novel 2-benzylidene-1-indanone derivatives for treatment of acute lung injury. Methods: A series of 39 novel 2-benzylidene-indanone structural derivatives were synthesized and evaluated for anti-inflammatory activity in lipopolysaccharide (LPS-stimulated murine primary macrophages. Results: Most of the obtained compounds effectively inhibited the LPS-induced expression of IL-6 and TNF-α. The most active compound, 8f, was found to significantly reduce LPS-induced pulmonary inflammation, as reflected by reductions in the concentration of total protein, inflammatory cell count, as well as the lung wet/dry ratio in bronchoalveolar lavage (BAL fluid. Furthermore, 8f effectively inhibited mRNA expression of several inflammatory cytokines after LPS challenge in vitro and in vivo. Administration of 8f also blocked LPS-induced activation of the proinflammatory NF-κB/MAPK signaling pathway. Conclusion: The simple synthetic preparation and biological properties of these derivatives make these 2-benzylidene-indanone scaffolds promising new entities for the development of anti-inflammatory therapeutics for the treatment of acute lung injury. Keywords: indanone, acute lung injury, drug design, anti-inflammation, synthesis

Computer-assisted spectral design and synthesis

Science.gov (United States)

Vadakkumpadan, Fijoy; Wang, Qiqi; Sun, Yinlong

2005-01-01

In this paper, we propose a computer-assisted approach for spectral design and synthesis. This approach starts with some initial spectrum, modifies it interactively, evaluates the change, and decides the optimal spectrum. Given a requested change as function of wavelength, we model the change function using a Gaussian function. When there is the metameric constraint, from the Gaussian function of request change, we propose a method to generate the change function such that the result spectrum has the same color as the initial spectrum. We have tested the proposed method with different initial spectra and change functions, and implemented an interactive graphics environment for spectral design and synthesis. The proposed approach and graphics implementation for spectral design and synthesis can be helpful for a number of applications such as lighting of building interiors, textile coloration, and pigment development of automobile paints, and spectral computer graphics.

Advancements in rationally designed PGM-free fuel cell catalysts derived from metal–organic frameworks

International Nuclear Information System (INIS)

Barkholtz, Heather M.; Liu, Di-Jia

2016-01-01

Over the past several years, metal-organic framework (MOF)-derived platinum group metal free (PGM-free) electrocatalysts have gained considerable attention due to their high efficiency and low cost as potential replacement for platinum in catalyzing oxygen reduction reaction (ORR). In this review, we summarize the recent advancements in design, synthesis and characterization of MOF-derived ORR catalysts and their performances in acidic and alkaline media. As a result, we also discuss the key challenges such as durability and activity enhancement critical in moving forward this emerging electrocatalyst science.

Synthesis and solar-cell applications of novel furanyl-substituted anthracene derivatives

Science.gov (United States)

Kivrak, Arif; Er, Ömer Faruk; Kivrak, Hilal; Topal, Yasemin; Kuş, Mahmut; Çamlısoy, Yesim

2017-11-01

At present, novel furanyl-substituted anthracene derivatives; namely 9,10-di(furan-2-yl)anthracene (DFA), 5,5‧-(anthracene-9,10-diyl)bis(furan-2-carbaldehyde) (DAFA) and 2,2‧-((5,5‧-(anthracene-9,10-diyl)bis(furan-5,2-diyl))bis(methanylylidene))dimalononitrile (DCNFA) were designed and synthesized successfully by employing Stille Cross-Coupling, Vilsmeier-Haack and Knoevenagel condensation reactions, respectively. This methodology provides a practical new route for the synthesis of furanyl-substituted anthracene derivatives bearing strong electron-withdrawing groups. The electrochemical and electro-optical properties of these novel furanyl-substituted anthracene derivatives were also examined with strong acceptor-π-donor-π-acceptor interactions. Furthermore, Highest occupied molecular orbital (HOMO), Lowest Unoccupied molecular orbital (LUMO), and band gap (Eg) values were investigated by using spectroscopic methods. Electrochemical and electro-optical properties were calculated and compared to DFA, DAFA and DCNFA. Eg was found as 2.85, 2.71, and 2.33 eV, respectively. Consequently, Organic Solar Cells (OSC) were fabricated to investigate their solar cell performances. The strong electron withdrawing groups did not increase the solar cell performance of furanyl-anthracenes. Surprisingly, DFA was found to exhibit the best OSCs performance (Efficiency = 3.36). As a result, one could note that these novel furanyl-substituted anthracene derivatives are good candidate for the applications of the OSCs. Our results might help in the development of new materials with important electrochemical functions by giving the advantage of designing and further derivatization of new generation small organic molecules for photovoltaic device applications.

Synthesis of the Insecticide Prothrin and Its Analogues from Biomass-Derived 5-(Cloromethyl)furfural

Science.gov (United States)

2013-12-19

Synthesis of the Insecticide Prothrin and Its Analogues from Biomass-Derived 5‑(Chloromethyl) furfural Fei Chang,† Saikat Dutta,† James J. Becnel...derived platform chemical 5- (chloromethyl) furfural in six steps and overall 65% yield. Two structural analogues of prothrin were also prepared following...insecticidal activities. KEYWORDS: biomass, furans, pyrethroids, synthesis, 5-(chloromethyl) furfural ■ INTRODUCTION Previously, we have described the

Measurement of local cerebral protein synthesis in vivo: influence of recycling of amino acids derived from protein degradation

International Nuclear Information System (INIS)

Smith, C.B.; Deibler, G.E.; Eng, N.; Schmidt, K.; Sokoloff, L.

1988-01-01

A quantitative autoradiographic method for the determination of local rates of protein synthesis in brain in vivo is being developed. The method employs L-[1- 14 C]leucine as the radiolabeled tracer. A comprehensive model has been designed that takes into account intracellular and extracellular spaces, intracellular compartmentation of leucine, and the possibility of recycling of unlabeled leucine derived from steady-state degradation of protein into the precursor pool for protein synthesis. We have evaluated the degree of recycling by measuring the ratio of the steady-state precursor pool distribution space for labeled leucine to that of unlabeled leucine. The values obtained were 0.58 in whole brain and 0.47 in liver. These results indicate that there is significant recycling of unlabeled amino acids derived from steady-state protein degradation in both tissues. Any method for the determination of rates of cerebral protein synthesis in vivo with labeled tracers that depends on estimation of precursor pool specific activity in tissue from measurements in plasma must take this recycling into account

Synthesis and Antitumor Evaluation of Novel Bis-Triaziquone Derivatives

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Yuh-Ling Lin

2009-06-01

Full Text Available Aziridine-containing compounds have been of interest as anticancer agents since late 1970s. The design, synthesis and study of triaziquone (TZQ analogues with the aim of obtaining compounds with enhanced efficacy and reduced toxicity are an ongoing research effort in our group. A series of bis-type TZQ derivatives has been prepared and their cytotoxic activities were investigated. The cytotoxicity of these bis-type TZQ derivatives were tested on three cancer lines, including breast cancer (BC-M1, oral cancer (OEC-M1, larynx epidermal cancer (Hep2 and one normal skin fibroblast (SF. Most of these synthetic derivatives displayed significant cytotoxic activities against human carcinoma cell lines, but weak activities against SF. Among tested analogues the bis-type TZQ derivative 1a showed lethal effects on larynx epidermal carcinoma cells (Hep2, with an LC50 value of 2.02 mM, and also weak cytotoxic activity against SF cells with an LC50 value over 10 mM for 24 hr treatment. Comparing the viability of normal fibroblast cells treated with compound 1a and TZQ, the LC50 value of the latter was 2.52 mM, indicating more toxicity than compound 1a. This significantly decreased cytotoxicity of compound 1a towards normal SF cells, while still maintaining the anticancer activity towards Hep2 cells is an interesting feature. Among the seven compounds synthesized, compound 1c has similar toxicity effects on the three cancer cell lines and SF normal cells as the TZQ monomer.

Green synthesis of chalcones derivatives as intermediate of flavones and their antibacterial activities

Energy Technology Data Exchange (ETDEWEB)

VH, Elfi Susanti, E-mail: elsantivh@yahoo.com; Redjeki, Tri, E-mail: tri-redjeki@yahoo.com [Universitas Sebelas Maret, Ir Sutami 36A Surakarta Indonesia, 57126 (Indonesia); Matsjeh, Sabirin, E-mail: sabirin-mara@yahoo.com; Wahyuningsih, Tutik Dwi, E-mail: mustofajogya@yahoo.co.id [Department of Chemistry FMJPA Universitas Gadjah Mada, Jl Sekip Utara, Yogyakarta Indonesia 55281 (Indonesia); Mustofa, E-mail: tutikdw@hotmail.com [Faculty of Medicine, Universitas Gadjah Mada, Yogyakarta Jl. Sekip Utara Yogyakarta Indonesia, 55281 (Indonesia)

2016-02-08

Four chalcones derivatives have been synthesized from 3,4-dimethoxybenzaldehyde and acetophenone derivatives (2-hydroxy acetophenone, 2,4-dihydroxy acetophenone, 2,5-dihydroxy acetophenone and 2,6-dihydroxy acetophenone). The synthesis of these chalcones were conducted by Claisen-Schmidt condensation using grinding techniques at room temperature in the absence of solvents. The chalcones were prepared by grinding together equivalent amount of the approriate hydroxyacetophenone and 3,4-dimethoxybenzaldehyde in the presence of solid sodium hydroxide. Grinding techniques for synthesis of the chalcones derivatives is simple, efficient and environmentally benign compared to conventional methods. Then, the four chalcones derivatives undergo cyclization reactions to produce four flavones after reacted with iodine. The synthesized compounds were characterized by spectrometry (IR, {sup 1}H-NMR, {sup 13}C-NMR and MS)

Ultrasound mediated, iodine catalyzed green synthesis of novel 2-amino-3-cyano-4H-pyran derivatives.

Science.gov (United States)

Tabassum, Sumaiya; Govindaraju, Santhosh; Khan, Riyaz-ur-Rahaman; Pasha, Mohamed Afzal

2015-05-01

An efficient synthesis of a novel series of twelve substituted 2-amino-3-cyano-4H-pyran derivatives was achieved by a one-pot three-component cyclocondensation reaction of heteroaryl aldehydes, malononitrile and active methylene compounds catalyzed by iodine in aqueous medium under ultrasound irradiation. In comparison with conventional methods, our protocol is convenient and offers several advantages, such as shorter reaction time, higher yields, milder conditions and environmental friendliness. We have herein successfully demonstrated the synergistic outcome of multi-component reaction (MCR) and sonication to offer a facile route for the design of these derivatives. Copyright © 2014 Elsevier B.V. All rights reserved.

Design, Synthesis, and Applications of Carbon Nanohoops

Science.gov (United States)

2016-05-23

rings via one electron reduction reactions was feasible. Therefore, the synthesis and spectroscopic investigations of these ring systems by reducing...Release; Distribution Unlimited UU UU UU UU 23-05-2016 15-Feb-2012 14-Feb-2016 Final Report: Design, Synthesis , and Applications of Carbon Nanohoops The...Office P.O. Box 12211 Research Triangle Park, NC 27709-2211 Caron Nanohoops, paracyclophanes, carbon nanotubes, organic synthesis REPORT

Lanthanide nitrates as Lewis acids in the one-pot synthesis of 1,2,4-oxadiazole derivatives

Energy Technology Data Exchange (ETDEWEB)

Vale, Juliana A.; Faustino, Wagner M., E-mail: julianadqf@yahoo.com.br [Departamento de Quimica, Universidade Federal da Paraiba, Joao Pessoa, PB (Brazil); Zampieri, Davila de S.; Moran, Paulo J.S.; Rodrigues, Jose A.R. [Instituto de Quimica, Universidade Estadual de Campinas, SP (Brazil); Sa, Gilberto F. de [Departamento de Quimica Fundamental, CCEN, Universidade Federal de Pernambuco, Recife, PE (Brazil)

2012-08-15

In this work we report the use of lanthanide nitrates [Ln(NO{sub 3}){sub 3}] acting as catalyst in direct one pot synthesis of 3-benzoyl- and 3-acetyl-1,2,4-oxadiazoles derivatives from ketones, nitriles and nitric acid. This is the first example of one-pot synthesis of benzoyl- and acetyl 1,2,4-oxadiazoles derivatives preparation using acetophenones derivates with electron-donator groups. (author)

Microwave-assisted synthesis and antioxidant properties of hydrazinyl thiazolyl coumarin derivatives

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Osman Hasnah

2012-04-01

Full Text Available Abstract Background Coumarin derivatives exhibit a wide range of biological properties including promising antioxidant activity. Furthermore, microwave-assisted organic synthesis has delivered rapid routes to N- and O-containing heterocycles, including coumarins and thiazoles. Combining these features, the use of microwave-assisted processes will provide rapid access to a targeted coumarin library bearing a hydrazino pharmacophore for evaluation of antioxidant properties Results Microwave irradiation promoted 3 of the 4 steps in a rapid, convergent synthesis of a small library of hydrazinyl thiazolyl coumarin derivatives, all of which exhibited significant antioxidant activity comparable to that of the natural antioxidant quercetin, as established by DPPH and ABTS radical assays Conclusions Microwave dielectric heating provides a rapid and expedient route to a series of hydrazinyl thiazolyl coumarins to investigate their radical scavenging properties. Given their favourable properties, in comparison with known antioxidants, these coumarin derivatives are promising leads for further development and optimization.

Synthesis of a 2-Furylpyrazoline Derivative Using Microwave Irradiation

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Suban Syed Shafi

2009-08-01

Full Text Available A simple method for the synthesis of pyrazoline derivative containing furan moiety was developed. Thus, 5-(6-bromo-1,3-benzodioxol-5-yl-3-(2-furyl-1-(3-methyl-phenyl-4,5-dihydro-1H-pyrazole was synthesized using microwave irradiation and it was characterized by NMR, IR, and LCMS.

Design, synthesis, α-glucosidase inhibitory activity, molecular docking and QSAR studies of benzimidazole derivatives

Science.gov (United States)

Dinparast, Leila; Valizadeh, Hassan; Bahadori, Mir Babak; Soltani, Somaieh; Asghari, Behvar; Rashidi, Mohammad-Reza

2016-06-01

In this study the green, one-pot, solvent-free and selective synthesis of benzimidazole derivatives is reported. The reactions were catalyzed by ZnO/MgO containing ZnO nanoparticles as a highly effective, non-toxic and environmentally friendly catalyst. The structure of synthesized benzimidazoles was characterized using spectroscopic technics (FT-IR, 1HNMR, 13CNMR). Synthesized compounds were evaluated for their α-glucosidase inhibitory potential. Compounds 3c, 3e, 3l and 4n were potent inhibitors with IC50 values ranging from 60.7 to 168.4 μM. In silico studies were performed to explore the binding modes and interactions between enzyme and synthesized benzimidazoles. Developed linear QSAR model based on density and molecular weight could predict bioactivity of newly synthesized compounds well. Molecular docking studies revealed the availability of some hydrophobic interactions. In addition, the bioactivity of most potent compounds had good correlation with estimated free energy of binding (ΔGbinding) which was calculated according to docked best conformations.

Salicylic acid derivatives: synthesis, features and usage as therapeutic tools.

Science.gov (United States)

Ekinci, Deniz; Sentürk, Murat; Küfrevioğlu, Ömer İrfan

2011-12-01

In the field of medicinal chemistry, there is a growing interest in the use of small molecules. Although acetyl salicylic acid is well known for medical applications, little is known about other salicylic acid derivatives, and there is serious lack of data and information on the effects and biological evaluation that connect them. This review covers the synthesis and drug potencies of salicylic acid derivatives. After a brief overview of the information on salicylic acid and its features, a detailed review of salicylic acids as drugs and prodrugs, usage as cyclooxygenase inhibitors, properties in plants, synthesis and recent patents, is developed. Salicylic acid research is still an important area and innovations continue to arise, which offer hope for new therapeutics in related fields. It is anticipated that this review will guide the direction of long-term drug/nutraceutical safety trials and stimulate ideas for future research.

An efficient synthesis of tetramic acid derivatives with extended conjugation from L-Ascorbic Acid

Directory of Open Access Journals (Sweden)

Bisht Surendra S

2006-12-01

Full Text Available Abstract Background Tetramic acids with polyenyl substituents are an important class of compounds in medicinal chemistry. Both solid and solution phase syntheses of such molecules have been reported recently. Thiolactomycin, a clinical candidate for treatment of tuberculosis has led to further explorations in this class. We have recently developed an efficient synthesis of tetramic acids derivatives from L- ascorbic acid. In continuation of this work, we have synthesised dienyl tetramic acid derivatives. Results 5,6-O-Isopropylidene-ascorbic acid on reaction with DBU led to the formation of tetronolactonyl allyl alcohol, which on oxidation with pyridinium chlorochromate gave the respective tetranolactonyl allylic aldehydes. Wittig olefination followed by reaction of the resulting tetranolactonyl dienyl esters with different amines resulted in the respective 5-hydroxy lactams. Subsequent dehydration of the hydroxy lactams with p-toluene sulphonic acid afforded the dienyl tetramic acid derivatives. All reactions were performed at ambient temperature and the yields are good. Conclusion An efficient and practical method for the synthesis of dienyl tetramic acid derivatives from inexpensive and easily accessible ascorbic acid has been developed. The compounds bear structural similarities to the tetramic acid based polyenic antibiotics and thus this method offers a new and short route for the synthesis of tetramic acid derivatives of biological significance.

Finite element design for the HPHT synthesis of diamond

Science.gov (United States)

Li, Rui; Ding, Mingming; Shi, Tongfei

2018-06-01

The finite element method is used to simulate the steady-state temperature field in diamond synthesis cell. The 2D and 3D models of the China-type cubic press with large deformation of the synthesis cell was established successfully, which has been verified by situ measurements of synthesis cell. The assembly design, component design and process design for the HPHT synthesis of diamond based on the finite element simulation were presented one by one. The temperature field in a high-pressure synthetic cavity for diamond production is optimized by adjusting the cavity assembly. A series of analysis about the influence of the pressure media parameters on the temperature field are examined through adjusting the model parameters. Furthermore, the formation mechanism of wasteland was studied in detail. It indicates that the wasteland is inevitably exists in the synthesis sample, the distribution of growth region of the diamond with hex-octahedral is move to the center of the synthesis sample from near the heater as the power increasing, and the growth conditions of high quality diamond is locating at the center of the synthesis sample. These works can offer suggestion and advice to the development and optimization of a diamond production process.

New algorithms derived from the synthesis method. Application to diffusion problems

International Nuclear Information System (INIS)

Rouzaud, Philippe.

1976-05-01

Two algorithms to compute the neutron distribution in a nuclear reactor are presented. These algorithms, the iterative synthesis method (MSI) and the synthesis method by deflation (MSD), are derived from the classical synthesis method (MSC). They retain the most important advantages of MSC (computing time and memory storage reduced with regard to finite difference methods) and avoid its drawbacks: choice of trial functions; choice of weighting functions; choice of the number of terms (for MSD only). Extensive numerical checks of the three methods (MSC, MSI, MSD) were carried out on two fast reactor configurations described in plane geometry (X,Y). Monoenergetic and multigroup theories were successively used. The use of MSI and MSD allows a significant reduction of the discrepancies between the finite difference method and the synthesis method for the reactivity values and the flux distribution [fr

N-arylmethylideneaminophthalimide: Design, synthesis and evaluation as analgesic and anti-inflammatory agents.

Science.gov (United States)

Banarouei, Nasimossadat; Davood, Asghar; Shafaroodi, Hamed; Saeedi, Ghazaleh; Shafiee, Abbas

2018-04-23

N-aryl derivatives of phthalimide and 4-nitro phthalimide have demonstrated cyclooxygenase inhibitory activity. Also they possess an excellent analgesic and anti-inflammatory activity. In this work, a new series of N-arylmethylideneamino derivatives of phthalimide and 4-nitro phthalimide were designed and synthesized. The designed compounds were synthesized by condensation of the appropriate aldehyde and N-aminophthalimide in ethanol at room temperature at PH around 3. Their analgesic and anti-inflammatory activity were evaluated by acetic acid-induced pain test and carrageenan-induced paw edema test in mice and rats, respectively. The details of the synthesis and chemical characterization of the analogs are described. In vivo screening showed compounds 3a, 3b, 3f and 3h were the most potent analgesic compounds. In addition compounds 3a, 3c, 3d, 3e and 3j indicated comparable anti-inflammatory activity to indomethacin as reference drug. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

Synthesis and X-ray structure of the dysprosium(III) complex derived ...

African Journals Online (AJOL)

Synthesis and X-ray structure of the dysprosium(III) complex derived from the ligand 5-chloro-1 ... Bulletin of the Chemical Society of Ethiopia ... synthesized and its crystal structure determined by single X-ray diffraction at room temperature.

Tritium labelled steroids, preparation process and application to synthesis of tritium labelled estrane derivatives

International Nuclear Information System (INIS)

1978-01-01

Process for preparing new steroids labelled with tritium in 6.7 and comprising in 3 a blocked ketonic group as ketal, thioketal or derivatives. Application of these products to the synthesis of tritium labelled estrane derivatives [fr

Method for innovative synthesis-design of chemical process flowsheets

DEFF Research Database (Denmark)

Kumar Tula, Anjan; Gani, Rafiqul

Chemical process synthesis-design involve the identification of the processing route to reach a desired product from a specified set of raw materials, design of the operations involved in the processing route, the calculations of utility requirements, the calculations of waste and emission...... to the surrounding and many more. Different methods (knowledge-based [1], mathematical programming [2], hybrid, etc.) have been proposed and are also currently employed to solve these synthesis-design problems. D’ Anterroches [3] proposed a group contribution based approach to solve the synthesis-design problem...... of chemical processes, where, chemical process flowsheets could be synthesized in the same way as atoms or groups of atoms are synthesized to form molecules in computer aided molecular design (CAMD) techniques [4]. That, from a library of building blocks (functional process-groups) and a set of rules to join...

Synthesis of Alkyne and Alkene Ketal Derivatives of Pentacyclo[5.4 ...

African Journals Online (AJOL)

NICO

2013-11-04

phenyl-pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8-11-one can be easily accomplished by using the alcohols of various alkynes and alkenes. Generally the synthesis of terminal alkyne and cyclic alkene ketal derivatives were ...

Development and optimization of the synthesis of new thiazolidin-4-one derivatives of ibuprofen.

Science.gov (United States)

Vasincu, Ioana; Apotrosoaei, Maria; Panzariu, Andreea; Buron, F; Routier, S; Profire, Lenuta

2014-01-01

Ibuprofen, an important nonsteroidal anti-inflammatory agent, is one of the most prescribed drugs for the treatment of pain and inflammation from various rheumatic diseases, but some side effects can occur on long-term use. The method for synthesis optimization of new derivatives of Ibuprofen with thiazolidin-4-one moiety, with improved pharmacological and toxicological profile. To optimize the derivatization method of free carboxyl group of Ibuprofen (2-(4-isobutylphenyl)propionic acid) the reaction conditions were varied (reagent ratio, catalyst, reaction medium). The most favorable method was proved to be the reaction between ibuprofen hydrazone and mercaptoacetic acid, in excess, at 80-85 degrees C, for 6 h with 96% conversion rate. The synthesis of 2-phenyl-3-[2-(4-(isobutyl)phenyl)-2-methyl]acetamido-thiazolidin-4-one derivative was optimized in view of applying it as a general procedure for the synthesis of other derivatives with related structure. The chemical structure and molecular weight of the synthesized compound were confirmed by spectral methods (IR, 1H NMR, 13C NMR, HR-MS).

Synthesis and preliminary biological evaluations of (+)-isocampholenic acid-derived amides.

Science.gov (United States)

Grošelj, Uroš; Golobič, Amalija; Knez, Damijan; Hrast, Martina; Gobec, Stanislav; Ričko, Sebastijan; Svete, Jurij

2016-08-01

The synthesis of two novel (+)-isocampholenic acid-derived amines has been realized starting from commercially available (1S)-(+)-10-camphorsulfonic acid. The novel amines as well as (+)-isocampholenic acid have been used as building blocks in the construction of a library of amides using various aliphatic, aromatic, and amino acid-derived coupling partners using BPC and CDI as activating agents. Amide derivatives have been assayed against several enzymes that hold potential for the development of new drugs to battle bacterial infections and Alzheimer's disease. Compounds 20c and 20e showed promising selective sub-micromolar inhibition of human butyrylcholinesterase [Formula: see text] ([Formula: see text] values [Formula: see text] and [Formula: see text], respectively).

Design, synthesis, and antifungal activities of novel triazole derivatives containing the benzyl group

Directory of Open Access Journals (Sweden)

Xu K

2015-03-01

Full Text Available Kehan Xu,1,* Lei Huang,1,* Zheng Xu,2 Yanwei Wang,1,3 Guojing Bai,1 Qiuye Wu,1 Xiaoyan Wang,1 Shichong Yu,1 Yuanying Jiang1 1School of Pharmacy, Second Military Medical University, Shanghai, 2Shanghai Changzheng Hospital, Second Military Medical University, Shanghai, 3Number 422 Hospital of PLA, Zhanjiang, People’s Republic of China *These authors contributed equally to this work Abstract: In previous studies undertaken by our group, a series of 1-(1H-1,2,4-triazole-1-yl-2-(2,4-difluorophenyl-3-substituted-2-propanols (1a–r, which were analogs of fluconazole, was designed and synthesized by click chemistry. In the study reported here, the in vitro antifungal activities of all the target compounds were evaluated against eight human pathogenic fungi. Compounds 1a, 1q, and 1r showed the more antifungal activity than the others. Keywords: triazole, synthesis, antifungal activity, CYP51

H3-THYMIDINE DERIVATIVE POOLS IN RELATION TO MACRONUCLEAR DNA SYNTHESIS IN TETRAHYMENA PYRIFORMIS

Science.gov (United States)

Stone, G. E.; Miller, O. L.; Prescott, D. M.

1965-01-01

The formation of a soluble H3-thymidine derivative pool has been examined in Tetrahymena pyriformis as a function of macronuclear DNA synthesis during the cell life cycle. An autoradiographic technique which allows the detection of water-soluble materials within a cell has shown that these cells do not take up and retain exogenous H3-thymidine during G1 or G2. Uptake of H3-thymidine is restricted to the S period of the cell cycle. Additional autoradiographic experiments show, however, that a soluble pool of H3-thymidine derivatives persists from the end of one DNA synthesis period to the beginning of the next synthesis period in the subsequent cell cycle. Since this persisting pool cannot be labeled with H3-thymidine, the pool does not turn over during non-S periods. PMID:19866660

The Interpretation of Cholesterol Balance Derived Synthesis Data and Surrogate Noncholesterol Plasma Markers for Cholesterol Synthesis under Lipid Lowering Therapies

Directory of Open Access Journals (Sweden)

Frans Stellaard

2017-01-01

Full Text Available The cholesterol balance procedure allows the calculation of cholesterol synthesis based on the assumption that loss of endogenous cholesterol via fecal excretion and bile acid synthesis is compensated by de novo synthesis. Under ezetimibe therapy hepatic cholesterol is diminished which can be compensated by hepatic de novo synthesis and hepatic extraction of plasma cholesterol. The plasma lathosterol concentration corrected for total cholesterol concentration (R_Lath as a marker of de novo cholesterol synthesis is increased during ezetimibe treatment but unchanged under treatment with ezetimibe and simvastatin. Cholesterol balance derived synthesis data increase during both therapies. We hypothesize the following. (1 The cholesterol balance data must be applied to the hepatobiliary cholesterol pool. (2 The calculated cholesterol synthesis value is the sum of hepatic de novo synthesis and the net plasma—liver cholesterol exchange rate. (3 The reduced rate of biliary cholesterol absorption is the major trigger for the regulation of hepatic cholesterol metabolism under ezetimibe treatment. Supportive experimental and literature data are presented that describe changes of cholesterol fluxes under ezetimibe, statin, and combined treatments in omnivores and vegans, link plasma R_Lath to liver function, and define hepatic de novo synthesis as target for regulation of synthesis. An ezetimibe dependent direct hepatic drug effect cannot be excluded.

Synthesis of acetylenic derivatives of hydroxynaphthoquinone

International Nuclear Information System (INIS)

Sanchez Kopper, Andres

2010-01-01

The acetylene derivatives synthesis 2-hydroxy-1 ,4-naphthoquinones was studied using different reaction conditions: coupling with copper and silver acetylides, Sonogashira reaction with and without CU (I) as cocatalyst. The reaction conditions are optimized for coupling of iodine lawson and ylide phenyl lawsone of iodine with various terminal acetylenes: phenyl acetylene, propargyl alcohol, 1-heptin and 2-methyl-3-butyne-2-ol. Also, reactants such as bromides of hidroxinaphthoquinones were used with protecting groups such as acetate, methoxy, phenyloxy, benzyloxy and tricloroetoxy. The synthesis of 2-hydroxy-3-(3-hydroxy-3-ynyl-1-methylbutane)-1,4-naphthoquinone, 2-methoxy-3-(2-phenylethynyl) -1,4-naphthoquinone and 2-(2-phenylethynyl)-3-(2,2,2-tricloroetoxy)-1,4-naphthoquinone was performed with rates of return of 22%, 57% and 67% respectively. The reaction of the yodolawsona was obtained with 3-chloro-3-methyl-1-butyne in the presence of CuI, CsI and Cs 2 Co 3 obtaining the enol ether: 3,3-dimethyl-2-methyl-2 ,3-dihydronaphto [2 ,3-b]furan-4,9-dione (dehydro-α-dunion), with a rate of return of 58%. This enol ether was used as a reactant for the formation, through a regioselective hydrogenation with PtO 2 /t-butanol of α-dunion with a yield of 50%. Furthermore, by acid hydrolysis with H 2 SO 4 has been possible to obtain a percentage yield of 75% streptocarpone. Both, α-dunion and streptocarpone, natural products extracted from Streptocarpus dunni shrub, with antiparasitic activity, and which so far had not presented an efficient synthesis. A mechanism is proposed for the reaction of formation of the enol ether where it is presumed the presence of a zwitterion-vinyl carbene as key intermediate of the reaction. All products were characterized by spectroscopy 1 H and 13 C-NMR, UV-Vis and IR. (author) [es

The economical production of alcohol fuels from coal-derived synthesis gas. Quarterly technical progress report Number 8, 1 July, 1993--30 September, 1993

Energy Technology Data Exchange (ETDEWEB)

1993-10-01

Task 1, the preparation of catalyst materials, is proceeding actively. At WVU, catalysts based on Mo are being prepared using a variety of approaches to alter the oxidation state and environment of the Mo. At UCC and P, copper-based zinc chromite spinel catalysts will be prepared and tested. The modeling of the alcohol-synthesis reaction in a membrane reactor is proceeding actively. Under standard conditions, pressure drop in the membrane reactor has been shown to be negligible. In Task 2, base case designs had previously been completed with a Texaco gasifier. Now, similar designs have been completed using the Shell gasifier. A comparison of the payback periods or production cost of these plants shows significant differences among the base cases. However, a natural gas only design, prepared for comparison purposes, gives a lower payback period or production cost. Since the alcohol synthesis portion of the above processes is the same, the best way to make coal-derived higher alcohols more attractive economically than natural gas-derived higher alcohols is by making coal-derived syngas less expensive than natural gas-derived syngas. The maximum economically feasible capacity for a higher alcohol plant from coal-derived syngas appears to be 32 MM bbl/yr. This is based on consideration of regional coal supply in the eastern US, coal transportation, and regional product demand. The benefits of economics of scale are illustrated for the base case designs. A value for higher alcohol blends has been determined by appropriate combination of RVP, octane number, and oxygen content, using MTBE as a reference. This analysis suggests that the high RVP of methanol in combination with its higher water solubility make higher alcohols more valuable than methanol.

The synthesis method for design of electron flow sources

Science.gov (United States)

Alexahin, Yu I.; Molodozhenzev, A. Yu

1997-01-01

The synthesis method to design a relativistic magnetically - focused beam source is described in this paper. It allows to find a shape of electrodes necessary to produce laminar space charge flows. Electron guns with shielded cathodes designed with this method were analyzed using the EGUN code. The obtained results have shown the coincidence of the synthesis and analysis calculations [1]. This method of electron gun calculation may be applied for immersed electron flows - of interest for the EBIS electron gun design.

Room-temperature Electrochemical Synthesis of Carbide-derived Carbons and Related Materials

Energy Technology Data Exchange (ETDEWEB)

Gogotsi, Yury [Drexel Univ., Philadelphia, PA (United States). Nanomaterials Group. Materials Science and Engineering Dept.

2015-02-28

This project addresses room-temperature electrochemical etching as an energy-efficient route to synthesis of 3D nanoporous carbon networks and layered 2D carbons and related structures, as well as provides fundamental understanding of structure and properties of materials produced by this method. Carbide-derived-carbons (CDCs) are a growing class of nanostructured carbon materials with properties that are desirable for many applications, such as electrical energy and gas storage. The structure of these functional materials is tunable by the choice of the starting carbide precursor, synthesis method, and process parameters. Moving from high-temperature synthesis of CDCs through vacuum decomposition above 1400°C and chlorination above 400°C, our studies under the previous DOE BES support led to identification of precursor materials and processing conditions for CDC synthesis at temperatures as low as 200°C, resulting in amorphous and highly reactive porous carbons. We also investigated synthesis of monolithic CDC films from carbide films at 250-1200°C. The results of our early studies provided new insights into CDC formation, led to development of materials for capacitive energy storage, and enabled fundamental understanding of the electrolyte ions confinement in nanoporous carbons.

A facile synthesis of phenazine and quinoxaline derivatives using magnesium sulfate heptahydrate as a catalyst

Directory of Open Access Journals (Sweden)

BAHADOR KARAMI

2011-09-01

Full Text Available Convenient and simple procedures for the synthesis of phenazine and quinoxaline derivatives were developed via a reaction of o-phenylenediamines and 1,2-dicarbonyl compounds. In addition, the synthesis of two new 1,4-benzodiazine derivatives and the catalytic activity of magnesium sulfate heptahydrate (MgSO4·7H2O in the room temperature condensation of o-phenylenediamines and 1,2-dicarbonyl compounds in ethanol as solvent are reported. This method has many appealing attributes, such as excellent yields, short reaction times, and simple work-up procedures.

A green protocol for the synthesis of quinoxaline derivatives catalyzed by polymer supported sulphanilic acid

Directory of Open Access Journals (Sweden)

Umesh P. Tarpada

2017-05-01

Full Text Available Polymer supported sulphanilic acid was found to be an effective heterogeneous catalyst for one pot synthesis of various quinoxaline derivatives from the condensation reaction between 1,2-diamines and 1,2-dicarbonyl compounds in ethanol. Synthesis was attempted under reflux as well as at room temperature using ethanol as the solvent to afford excellent yields. Heterogeneity of the catalyst allowed its recycling for five times with almost retention in catalytic activity. Prepared quinoxaline derivatives were also tested for their antioxidant activity by the FRAP assay method.

Enzymatic Synthesis of Fatty Hydroxamic Acid Derivatives Based on Palm Kernel Oil

Directory of Open Access Journals (Sweden)

Sidik Silong

2011-08-01

Full Text Available Fatty hydroxamic acid derivatives were synthesized using Lipozyme TL IM catalyst at biphasic medium as the palm kernel oil was dissolved in hexane and hydroxylamine derivatives were dissolved in water: (1 N-methyl fatty hydroxamic acids (MFHAs; (2 N-isopropyl fatty hydroxamic acids (IPFHAs and (3 N-benzyl fatty hydroxamic acids (BFHAs were synthesized by reaction of palm kernel oil and N-methyl hydroxylamine (N-MHA, N-isopropyl hydroxylamine (N-IPHA and N-benzyl hydroxylamine (N-BHA, respectively. Finally, after separation the products were characterized by color testing, elemental analysis, FT-IR and 1H-NMR spectroscopy. For achieving the highest conversion percentage of product the optimum molar ratio of reactants was obtained by changing the ratio of reactants while other reaction parameters were kept constant. For synthesis of MFHAs the optimum mol ratio of N-MHA/palm kernel oil = 6/1 and the highest conversion was 77.8%, for synthesis of IPFHAs the optimum mol ratio of N-IPHA/palm kernel oil = 7/1 and the highest conversion was 65.4% and for synthesis of BFHAs the optimum mol ratio of N-BHA/palm kernel oil = 7/1 and the highest conversion was 61.7%.

Synthesis and properties of highly branched Jatropha curcas L. oil derivatives

NARCIS (Netherlands)

Daniel, Louis; Ardiyanti, Agnes R.; Schuur, Boelo; Manurung, Robert; Broekhuis, Antonius A.; Heeres, Hero J.

The synthesis and properties of a number of novel branched Jatropha curcas L. oil (JO) derivatives containing vicinal di-ester units in the fatty acid chains are reported. Both the length (acetyl vs. hexanoyl) and the stereochemistry of the vicinal di-ester units (cis vs. trans) were varied. The

Design, synthesis, spectroscopic characterization and anti-psychotic investigation of some novel Azo dye/Schiff base/Chalcone derivatives

Directory of Open Access Journals (Sweden)

Chandravadivelu Gopi

2017-12-01

Full Text Available The purpose of the study is to design, synthesise and assess the antipsychotic activity of a set of the novel (5-(10-(3-N, N-Dimethylamino propyl-10H-phenothiazine-3-yl-1,3,4-thiadiazo-2-yl Azodye/Schiff base/Chalcone derivatives. The newly synthesised compound structure was characterised by FT-IR, 1H NMR, Mass spectroscopy and elemental analysis. Each compound has been shown an excellent anti-psychotic activity in a haloperidol-induced catalepsy metallic bar test. The results found are firmly similar to docking study. Among the synthesised derivatives, compound 2-Amino-6-(3-hydroxy-4-methylphenyl pyrimidine-4-yl (7-chloro-10-(3-(N, N-dimethylamino propyl-10H-phenothiazine-3-yl methanone (GC8 exhibiting high potency of catalepsy induction. Therefore, the derivative of GC8 has been considered that a potent anti-psychotic agent among the synthesised compounds. Keywords: Design, MVD, Catalepsy, Antipsychotic agent, X-ray crystallography

Property Based Process and Product Synthesis and Design

DEFF Research Database (Denmark)

Eden, Mario Richard

2003-01-01

in terms of the constitutive (synthesis/design) variables instead of the process variables, thus providing the synthesis/design targets. The second reverse problem (reverse property prediction) solves the constitutive equations to identify unit operations, operating conditions and/or products by matching......This thesis describes the development of a general framework for solving process and product design problems. Targeting the desired performance of the system in a systematic manner relieves the iterative nature of conventional design techniques. Furthermore, conventional component based methods...... are not capable of handling problems, where the process or product objectives are driven by functionalities or properties rather than chemical constituency. The framework is meant to complement existing composition based methods by being able to handle property driven problems. By investigating the different...

SYNTHESIS, REACTIVITY AND BIOLOGICAL ACTIVITY OF QUINOXALIN-2-ONE DERIVATIVES

OpenAIRE

El Mokhtar Essassi; R. Bouhfid; Y. Kandri Rodi; S. Ferfra; H. Benzeid; Y. Ramli

2010-01-01

Quinoxalines have a great interest in various fields and particularly in chemistry, biology and pharmacology. It enabled the researchers to develop many methods for their preparations and to seek new fields of application. In this review, we’ll expose different methods of synthesis of the quinoxalin-2-one, its reactivity and finally we’ll discuss the various biological activities of its derivatives.

Design, synthesis and antifungal activities of novel strobilurin derivatives containing pyrimidine moieties

Energy Technology Data Exchange (ETDEWEB)

Zhang, Xiang; Geo, Yongxin; Liu, Huijun; Guo, Baoyuan; Wang, Huili [Research Center for Eco-Environmental Sciences/Chinese Academy of Sciences, Beijing (China)

2012-04-15

Strobilurins are one of the most important classes of agricultural fungicides. To discover new strobilurin derivatives with high activity against resistant pathogens, a series of novel β-methoxy acrylate analogues were designed and synthesized by integrating substituted pyrimidine with a strobilurin pharmacophore. The compounds were confirmed and characterized by infrared, {sup 1}H nuclear magnetic resonance, elemental analysis and mass spectroscopy. The bioassays indicated that most of the compounds (1a-1h) exhibited potent antifungal activities against Colletotrichum orbicular, Botrytis cinerea Pers and Protoporphyria caps ici Leon ian at the concentration of 50 μg/mL. Exhilaratingly, compound 1d (R=3-trifluoromethylphenyl) showed better antifungal activity against all the tested fungi than the commercial stilbenetriol fungicide azoxystrobin.

Design, synthesis and DNA-binding study of some novel morpholine linked thiazolidinone derivatives

Science.gov (United States)

War, Javeed Ahmad; Srivastava, Santosh Kumar; Srivastava, Savitri Devi

2017-02-01

The emergence of multiple drug resistance amongst bacterial strains resulted in many clinical drugs to be ineffective. Being vulnerable to bacterial infections any lack in the development of new antimicrobial drugs could pose a serious threat to public health. Here we report design and synthesis of a novel class of morpholine linked thiazolidinone hybrid molecules. The compounds were characterized by FT-IR, NMR and HRMS techniques. Susceptibility tests showed that most of the synthesized molecules were highly active against multiple bacterial strains. Compound 3f displayed MIC values which were better than the standard drug for most of the tested strains. DNA being a well defined target for many antimicrobial drugs was probed as possible target for these synthetic molecules. DNA-binding study of 3f with sm-DNA was probed through UV-vis absorption, fluorescence quenching, gel electrophoresis and molecular docking techniques. The studies revealed that compound 3f has strong affinity towards DNA and binds at the minor groove. The docking studies revealed that the compound 3f shows preferential binding towards A/T residues.

Synthesis of densely functionalized enantiopure indolizidines by ring-closing metathesis (RCM of hydroxylamines from carbohydrate-derived nitrones

Directory of Open Access Journals (Sweden)

Goti Andrea

2007-12-01

Full Text Available Abstract Background Indolizidine alkaloids widely occur in nature and display interesting biological activity. This is the reason for which their total synthesis as well as the synthesis of non-natural analogues still attracts the attention of many research groups. To establish new straightforward accesses to these molecules is therefore highly desirable. Results The ring closing metathesis (RCM of enantiopure hydroxylamines bearing suitable unsaturated groups cleanly afforded piperidine derivatives in good yields. Further cyclization and deprotection of the hydroxy groups gave novel highly functionalized indolizidines. The synthesis of a pyrroloazepine analogue is also described. Conclusion We have developed a new straightforward methodology for the synthesis of densely functionalized indolizidines and pyrroloazepine analogues in 6 steps and 30–60% overall yields from enantiopure hydroxylamines obtained straightforwardly from carbohydrate-derived nitrones.

Design, Synthesis and Biological Evaluation of C(6-Modified Celastrol Derivatives as Potential Antitumor Agents

Directory of Open Access Journals (Sweden)

Kaiyong Tang

2014-07-01

Full Text Available New six C6-celastrol derivatives were designed, synthesized, and evaluated for their in vitro cytotoxic activities against nine human cancer cell lines (BGC-823, H4, Bel7402, H522, Colo 205, HepG2 and MDA-MB-468. The results showed that most of the compounds displayed potent inhibition against BGC823, H4, and Bel7402, with IC50s of 1.84–0.39 μM. The best compound NST001A was tested in an in vivo antitumor assay on nude mice bearing Colo 205 xenografts, and showed significant inhibition of tumor growth at low concentrations. Therefore, celastrol C-6 derivatives are potential drug candidates for treating cancer.

Novel Thiazole Derivatives of Medicinal Potential: Synthesis and Modeling

Directory of Open Access Journals (Sweden)

Nour E. A. Abdel-Sattar

2017-01-01

Full Text Available This paper reports on the synthesis of new thiazole derivatives that could be profitably exploited in medical treatment of tumors. Molecular electronic structures have been modeled within density function theory (DFT framework. Reactivity indices obtained from the frontier orbital energies as well as electrostatic potential energy maps are discussed and correlated with the molecular structure. X-ray crystallographic data of one of the new compounds is measured and used to support and verify the theoretical results.

Solvent-Free Synthesis of Quaternary Metal Sulfide Nanoparticles Derived from Thiourea

KAUST Repository

Bhunia, Manas Kumar

2017-08-09

The synthesis of metal sulfide (MS) materials with sizes in the sub-10 nm regime often requires capping agents with long hydrocarbon chains that affect their structures and properties. Herein, this study presents a molten-state synthesis method for a series of transition-MS nanoparticles using thiourea as a reactive precursor without capping agents. This study also reports the synthesis of MS with single metals (Fe, Co, Ni, Cu, and Zn) and quaternary CuGa2In3S8 using the same synthesis protocol. Thiourea first melts to form a molten-state condition to serve as the reaction medium at a relatively low temperature (<200 °C), followed by its thermal decomposition to induce a reaction with the metal precursor to form different MS. This synthesis protocol, owing to its dynamic characteristics, involves the formation of a variety of organic carbon nitride polymeric complexes around the MS particles. Dynamic nuclear polarization surface-enhanced nuclear magnetic resonance spectroscopy is effective to identify the polymeric compositions and structures as well as their interactions with the MS. These results provided thorough structural descriptions of the MS nanoparticles surrounded by the carbon nitride species derived from thiourea, which may find various applications, including photocatalytic water splitting.

Synthesis and antimycobacterial activity of isoniazid derivatives from renewable fatty acids.

Science.gov (United States)

Rodrigues, Marieli O; Cantos, Jéssica B; D'Oca, Caroline R Montes; Soares, Karina L; Coelho, Tatiane S; Piovesan, Luciana A; Russowsky, Dennis; da Silva, Pedro A; D'Oca, Marcelo G Montes

2013-11-15

This work describes the synthesis of a series of fatty acid hydrazide derivatives of isoniazid (INH). The compounds were tested against Mycobacterium tuberculosis H37Rv (ATCC 27294) as well as INH-resistant (ATCC 35822 and 1896 HF) and rifampicin-resistant (ATCC 35338) M. tuberculosis strains. The fatty acid derivatives of INH showed high antimycobacterial potency against the studied strains, which is desirable for a pharmaceutical compound, suggesting that the increased lipophilicity of isoniazid plays an important role in its antimycobacterial activity. Copyright © 2013 Elsevier Ltd. All rights reserved.

Synthesis of biotinyl derivatives of peptide hormones and other biological materials

International Nuclear Information System (INIS)

Finn, F.M.; Hofmann, K.H.

1985-01-01

Methods for the preparation of biotinylated ligands for the avidin-biotin system are described. Also described are procedures for modifying and labelling avidin and for assessing the rate of dissociation of biotin derivatives from avidin. The most widely used procedure for introducing biotin into other molecules involves acylation with N-hydroxysuccinimido-biotinate. Experimental details are given for the synthesis of dethiobiotin, iminobiotin, and biotinylated ligands in which a 6-aminohexanoic acid spacer is interposed between the biotin or biotin derivative and the insulin molecule. The syntheses of biotinylated corticotropins are presented only in principle

Multifaceted Strategy for the Synthesis of Diverse 2,2'-Bithiophene Derivatives

Directory of Open Access Journals (Sweden)

Stanisław Krompiec

2015-03-01

Full Text Available New catalytically or high pressure activated reactions and routes, including coupling, double bond migration in allylic systems, and various types of cycloaddition and dihydroamination have been used for the synthesis of novel bithiophene derivatives. Thanks to the abovementioned reactions and routes combined with non-catalytic ones, new acetylene, butadiyne, isoxazole, 1,2,3-triazole, pyrrole, benzene, and fluoranthene derivatives with one, two or six bithiophenyl moieties have been obtained. Basic sources of crucial substrates which include bithiophene motif for catalytic reactions were 2,2'-bithiophene, gaseous acetylene and 1,3-butadiyne.

Synthesis of D-fructose-derived spirocyclic 2-substituted-2-oxazoline ribosides

Directory of Open Access Journals (Sweden)

Madhuri Vangala

2015-11-01

Full Text Available The TMSOTf-mediated synthesis of β-configured spirocyclic 2-substituted-2-oxazoline ribosides was achieved using a “Ritter-like” reaction in toluene through nucleophilic addition of electron-rich nitriles to the oxacarbenium ion intermediate of 1,2;3,4-di-O-isopropylidene-β-D-psicofuranose derivatives with concomitant intramolecular trapping of the C2 hydroxymethyl group on the electrophilic nitrilium carbon. These carbohydrate-derived spirooxazolines are stable and were obtained in good yield with high stereoselectivity due to the conformational rigidity imparted by the 3,4-isopropylidene group.

SYNTHESIS, REACTIVITY AND BIOLOGICAL ACTIVITY OF QUINOXALIN-2-ONE DERIVATIVES

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El Mokhtar Essassi

2010-04-01

Full Text Available Quinoxalines have a great interest in various fields and particularly in chemistry, biology and pharmacology. It enabled the researchers to develop many methods for their preparations and to seek new fields of application. In this review, we’ll expose different methods of synthesis of the quinoxalin-2-one, its reactivity and finally we’ll discuss the various biological activities of its derivatives.

Magnetic nanoparticle supported phosphotungstic acid: An efficient catalyst for the synthesis of xanthene derivatives

Science.gov (United States)

Patel, Nipun; Katheriya, Deepak; Dadhania, Harsh; Dadhania, Abhishek

2018-05-01

Magnetic nanoparticle supported phosphotungstic acid (Fe3O4@SiO2-HPW) was applied as a highly efficient catalyst for the synthesis of 14H-dibenzoxanthene derivatives via condensation reaction of 2-naphthol and aryl aldehydes. The catalyst was found highly efficient for the synthesis of xanthene derivatives under solvent free condition. The catalyst showed high activity and stability during the reaction and provided excellent yield of the corresponding products in short reaction time. All the synthesized compounds were characterized through FT-IR, 1H-NMR and 13C-NMR spectroscopic techniques. Furthermore, the catalyst is magnetically recoverable and can be reused several times without significant loss of its catalytic activity.

Constraining designs for synthesis and timing analysis a practical guide to synopsys design constraints (SDC)

CERN Document Server

Gangadharan, Sridhar

2013-01-01

This book serves as a hands-on guide to timing constraints in integrated circuit design.  Readers will learn to maximize performance of their IC designs, by specifying timing requirements correctly.  Coverage includes key aspects of the design flow impacted by timing constraints, including synthesis, static timing analysis and placement and routing.  Concepts needed for specifying timing requirements are explained in detail and then applied to specific stages in the design flow, all within the context of Synopsys Design Constraints (SDC), the industry-leading format for specifying constraints.  ·         Provides a hands-on guide to synthesis and timing analysis, using Synopsys Design Constraints (SDC), the industry-leading format for specifying constraints; ·         Includes key topics of interest to a synthesis, static timing analysis or  place and route engineer; ·         Explains which constraints command to use for ease of maintenance and reuse, given several options pos...

Design of Nanomaterial Synthesis by Aerosol Processes

Science.gov (United States)

Buesser, Beat; Pratsinis, Sotiris E.

2013-01-01

Aerosol synthesis of materials is a vibrant field of particle technology and chemical reaction engineering. Examples include the manufacture of carbon blacks, fumed SiO2, pigmentary TiO2, ZnO vulcanizing catalysts, filamentary Ni, and optical fibers, materials that impact transportation, construction, pharmaceuticals, energy, and communications. Parallel to this, development of novel, scalable aerosol processes has enabled synthesis of new functional nanomaterials (e.g., catalysts, biomaterials, electroceramics) and devices (e.g., gas sensors). This review provides an access point for engineers to the multiscale design of aerosol reactors for the synthesis of nanomaterials using continuum, mesoscale, molecular dynamics, and quantum mechanics models spanning 10 and 15 orders of magnitude in length and time, respectively. Key design features are the rapid chemistry; the high particle concentrations but low volume fractions; the attainment of a self-preserving particle size distribution by coagulation; the ratio of the characteristic times of coagulation and sintering, which controls the extent of particle aggregation; and the narrowing of the aggregate primary particle size distribution by sintering. PMID:22468598

Synthesis and antifungal activity of new salicylic acid derivatives

Directory of Open Access Journals (Sweden)

Wodnicka Alicja

2017-03-01

Full Text Available A simple one-step procedure for synthesis of 1-methoxy-1-oxoalkan-2-yl salicylates and 1-methoxy-1-oxoalkan-2-yl 2-[(1-methoxy-1-oxoalkan-2-yloxy]benzoates by reaction of salicylic acid with several methyl 2-bromoalkanoates was developed. The reactions were carried out in N,N-dimethylformamide (DMF in the presence of anhydrous potassium carbonate. Conditions for regioselective synthesis of target compounds were established. The developed procedure could be easily applied in the industrial production process. The new salicylic acid derivatives were obtained with satisfactory yields and were characterized by MS and 1H NMR spectra. The fungicidal activity of the prepared compounds was tested in vitro against seven species of plant pathogenic fungi. The best results were observed for 1-methoxy-1-oxoalkan-2-yl salicylates which showed moderate or good activity against Botrytis cinerea and Rhizoctonia solani.

Synthesis of Renewable Lubricant Alkanes from Biomass-Derived Platform Chemicals.

Science.gov (United States)

Gu, Mengyuan; Xia, Qineng; Liu, Xiaohui; Guo, Yong; Wang, Yanqin

2017-10-23

The catalytic synthesis of liquid alkanes from renewable biomass has received tremendous attention in recent years. However, bio-based platform chemicals have not to date been exploited for the synthesis of highly branched lubricant alkanes, which are currently produced by hydrocracking and hydroisomerization of long-chain n-paraffins. A selective catalytic synthetic route has been developed for the production of highly branched C 23 alkanes as lubricant base oil components from biomass-derived furfural and acetone through a sequential four-step process, including aldol condensation of furfural with acetone to produce a C 13 double adduct, selective hydrogenation of the adduct to a C 13 ketone, followed by a second condensation of the C 13 ketone with furfural to generate a C 23 aldol adduct, and finally hydrodeoxygenation to give highly branched C 23 alkanes in 50.6 % overall yield from furfural. This work opens a general strategy for the synthesis of high-quality lubricant alkanes from renewable biomass. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Synthesis of new 3-(2-aminothiazol-4-yl-4-hydroxy-2H-chromen-2-one derivatives

Directory of Open Access Journals (Sweden)

S. SUKDOLAK

2006-06-01

Full Text Available Aminothiazole derivatives of 4-hydroxy-2H-chromen-2-one were prepared by the Hantzsch reaction1 using 3-(2-bromoacetyl-4-hydroxy-2H-chromen-2-one and thiourea derivatives. Starting compound for this synthesis 3-(2-bromoacetyl-4-hydroxy- 2H-chromen-2-one (1 was prepared previously.2 Also, for this synthesis we used thiourea derivatives (2a–j as compounds which possess groups with biological activity. Reactions are carried out in refluxing ethanol for a period of 30 – 45 min. Final products (3a–j are obtained in a high yield. Chemical structure of the obtained compounds was confirmed by elemental and structural analysis (IR and 1H NMR spectroscopy.

Chemically Modified Starch; Allyl- and Epoxy-Starch Derivatives: Their Synthesis and Characterization

NARCIS (Netherlands)

Franssen, M.C.R.; Boeriu, C.

2014-01-01

Both native and modified starches, such as starch that is pregelatinized, extruded, acid-converted, cross-linked, and substituted, are widely used in industry. This chapter describes a mild two-step process for the synthesis of novel, highly reactive granular epoxy-starch derivatives. Via this

Synthesis and electrochemistry of tri- and tetranuclear polypyridine derivations of ruthenium

International Nuclear Information System (INIS)

Francis, A.M.A.

1990-01-01

The synthesis of clusters of ruthenium is the focus of this work. The electrochemistry of metal cluster derivatives of ruthenium, iron and osmium are reviewed. The ability of these compounds to undergo more than one electron transfer reaction and to act as electron reservoirs is evident. The synthesis and characterisation of a range of polypyridine derivatives of [Ru 3 (CO) 12 ]; [Ru 3 (CO) 10 (napy)]; [Ru 3 (CO) 10 (bipy)]; [Ru 4 H 4 (CO) 12 ]; [Ru 4 H 4 (CO) 8 (bipy) 2 ] and [Ru 4 H 4 (CO) 10 (bipy)] were dealt with. The crystal structures of [Ru 3 (CO) 10 (napy)] and [Ru 4 H 4 (CO) 10 (bipy)] were also determined. The six compounds were fully investigated and a mechanism for their electrochemical reduction was postulated based on their observed experimental data, and that of the relevant compounds. The techniques used are also described and a brief introduction to the actual theory and practise of these techniques is discussed. 132 refs., 33 figs., 22 tabs

General aviation design synthesis utilizing interactive computer graphics

Science.gov (United States)

Galloway, T. L.; Smith, M. R.

1976-01-01

Interactive computer graphics is a fast growing area of computer application, due to such factors as substantial cost reductions in hardware, general availability of software, and expanded data communication networks. In addition to allowing faster and more meaningful input/output, computer graphics permits the use of data in graphic form to carry out parametric studies for configuration selection and for assessing the impact of advanced technologies on general aviation designs. The incorporation of interactive computer graphics into a NASA developed general aviation synthesis program is described, and the potential uses of the synthesis program in preliminary design are demonstrated.

Synthesis of acetylene alcohols of heterocyclic type and the acyl derivatives

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Moldir Dyusebaeva

2015-03-01

Full Text Available A synthesis of potentially biologically active heterocyclic amino alcohols of acetylene (Piperidine and Morpholine under the conditions of Mannich reaction accomplished and received their acyl derivatives. Pharmacological activity (antibacterial and antispasmotic of synthesized compounds, also acute toxicological characteristics studied. The study showed that the combination of DMAE-4 has antispasmodic activity with low toxicity.

Synthesis and antibacterial characterization of sustainable nanosilver using naturally-derived macromolecules

Energy Technology Data Exchange (ETDEWEB)

Osonga, Francis J.; Kariuki, Victor M.; Yazgan, Idris; Jimenez, Apryl; Luther, David; Schulte, Jürgen; Sadik, Omowunmi A., E-mail: osadik@binghamton.edu

2016-09-01

Greener nanosynthesis utilizes fewer amounts of materials, water, and energy; while reducing or replacing the need for organic solvents. A novel approach is presented using naturally-derived flavonoids including Quercetin pentaphosphate (QPP), Quercetin sulfonic acid (QSA) and Apigenin Triphosphate (ATRP). These water soluble, phosphorylated flavonoids were utilized both as reducing agent and stabilizer. The synthesis was achieved at room temperature using water as a solvent and it requires no capping agents. The efficiency of the resulting silver nanoparticle synthesis was compared with naturally-occurring flavonoid such as Quercetin (QCR). Results show that QCR reduced Ag{sup +} faster followed by QPP, QSA and ATRP respectively. This is the first evidence of direct utilization of QCR for synthesis of silver nanoparticles (AgNPs) in water. The percentage conversion of Ag{sup +} to Ag{sup 0} was determined to be 96% after 35 min. The synthesized nanoparticles were characterized using Transmission electron microscopy (TEM), Energy dispersive absorption spectroscopy (EDS), UV–vis spectroscopy, High resolution TEM (HR-TEM) with selected area electron diffraction (SAED). The particle sizes ranged from 2 to 80 nm with an average size of 22 nm and in the case of ATRP, the nanoparticle shapes varied from spherical to hexagonal with dispersed particle size ranging from 2 to 30 nm. Crystallinity was confirmed by XRD and the SAED of (111), (200), and the fringes observed in HRTEM images. Results were in agreement with the UV resonance peaks of 369–440 nm. The particles also exhibit excellent antibacterial activity against Staphylococcus epidermidis, Escherichia coli and Citrobacter freundii in water. - Highlights: • Greener nanosilver prepared using flavonoid derivatives • Synthesized nanosilver exhibits exhibit antibacterial activity. • Approach suitable for industrial synthesis.

Synthesis and biological evaluation of some N-(3-(1H-tetrazol-5-yl) phenyl)acetamide derivatives as novel non-carboxylic PTP1B inhibitors designed through bioisosteric modulation.

Science.gov (United States)

Maheshwari, Neelesh; Karthikeyan, Chandrabose; Bhadada, Shraddha V; Sahi, Chandan; Verma, Amit K; Hari Narayana Moorthy, N S; Trivedi, Piyush

2018-06-08

Described herein is the synthesis and biological evaluation of a series of non-carboxylic inhibitors of Protein Tyrosine Phosphatase 1B designed using bioisosteric replacement strategy. Six N-(3-(1H-tetrazol-5-yl)phenyl)acetamide derivatives designed employing the aforementioned strategy were synthesized and screened for PTP1B inhibitory activity. Among the synthesized compounds, compound NM-03 exhibited the most potent inhibitory activity with IC 50 value of 4.48 µM. Docking studies with NM-03 revealed the key interactions with desired amino acids in the binding site of PTP1B. Furthermore, compound NM-03 also elicited good in vivo activity. Taken together, the results of this study establish N-(3-(1H-tetrazole-5-yl)phenyl)-2-(benzo[d]oxazol-2-ylthio)acetamide (NM-03) as a valuable lead molecule with great potential for PTP1B inhibitor development targeting diabetes. Copyright © 2018 Elsevier Inc. All rights reserved.

Synthesis and Design of Processing Networks

DEFF Research Database (Denmark)

Quaglia, Alberto; Sarup, Bent; Sin, Gürkan

2012-01-01

In this contribution, we propose an integrated business and engineering framework for synthesis and design of processing networks under uncertainty. In our framework, an adapted formulation of the transhipment problem is integrated with a superstructure, leading to a Stochastic Mixed Integer Non...... under market and technical uncertainty....

Copper-catalyzed aerobic oxidative C-H functionalization of substituted pyridines: synthesis of imidazopyridine derivatives.

Science.gov (United States)

Yu, Jipan; Jin, Yunhe; Zhang, Hao; Yang, Xiaobo; Fu, Hua

2013-12-02

A novel, efficient, and practical method for the synthesis of imidazopyridine derivatives has been developed through the copper-catalyzed aerobic oxidative C-H functionalization of substituted pyridines with N-(alkylidene)-4H-1,2,4-triazol-4-amines. The procedure occurs by cleavage of the N-N bond in the N-(alkylidene)-4H-1,2,4-triazol-4-amines and activation of an aryl C-H bond in the substituted pyridines. This is the first example of the preparation of imidazopyridine derivatives by using pyridines as the substrates by transition-metal-catalyzed C-H functionalization. This method should provide a novel and efficient strategy for the synthesis of other nitrogen heterocycles. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Design, synthesis and DNA-binding study of some novel morpholine linked thiazolidinone derivatives.

Science.gov (United States)

War, Javeed Ahmad; Srivastava, Santosh Kumar; Srivastava, Savitri Devi

2017-02-15

The emergence of multiple drug resistance amongst bacterial strains resulted in many clinical drugs to be ineffective. Being vulnerable to bacterial infections any lack in the development of new antimicrobial drugs could pose a serious threat to public health. Here we report design and synthesis of a novel class of morpholine linked thiazolidinone hybrid molecules. The compounds were characterized by FT-IR, NMR and HRMS techniques. Susceptibility tests showed that most of the synthesized molecules were highly active against multiple bacterial strains. Compound 3f displayed MIC values which were better than the standard drug for most of the tested strains. DNA being a well defined target for many antimicrobial drugs was probed as possible target for these synthetic molecules. DNA-binding study of 3f with sm-DNA was probed through UV-vis absorption, fluorescence quenching, gel electrophoresis and molecular docking techniques. The studies revealed that compound 3f has strong affinity towards DNA and binds at the minor groove. The docking studies revealed that the compound 3f shows preferential binding towards A/T residues. Copyright © 2016 Elsevier B.V. All rights reserved.

"Intelligent" design of molecular materials: Understanding the concepts of design in supramolecular synthesis of network solids

Science.gov (United States)

Moulton, Brian D.

This work endeavors to delineate modern paradigms for crystal engineering, i.e. the design and supramolecular synthesis of functional molecular materials. Paradigms predicated on an understanding of the geometry of polygons and polyhedra are developed. The primary focus is on structural determination by single crystal X-ray crystallography, structural interpretation using a suite of graphical visualization and molecular modeling software, and on the importance of proper graphical representation in the presentation and explanation of crystal structures. A detailed analysis of a selected series of crystal structures is presented. The reduction of these molecular networks to schematic representations that illustrate their fundamental connectivity facilitates the understanding of otherwise complex supramolecular solids. Circuit symbols and Schlafli notation are used to describe the network topologies, which enables networks of different composition and metrics to be easily compared. This reveals that molecular orientations in the crystals and networks are commensurate with networks that can be derived from spherical close packed lattices. The development of a logical design strategy for a new class of materials based on our understanding of the chemical composition and topology of these networks is described. The synthesis and crystal structure of a series of new materials generated by exploitation of this design strategy is presented, in addition to a detailed analysis of the topology of these materials and their relationship to a 'parent' structure. In summary, this dissertation demonstrates that molecular polygons can self-assemble at their vertexes to produce molecular architectures and crystal structures that are consistent with long established geometric dogma. The design strategy represents a potentially broad ranging approach to the design of nanoporous structures from a wide range of chemical components that are based on molecular shape rather than chemical

Analysis and Synthesis of Distributed Real-Time Embedded Systems

DEFF Research Database (Denmark)

Pop, Paul; Eles, Petru; Peng, Zebo

like automotive electronics, real-time multimedia, avionics, medical equipment, and factory systems. The proposed analysis and synthesis techniques derive optimized implementations that fulfill the imposed design constraints. An important part of the implementation process is the synthesis...

Synthesis and Evaluation of a Library of Trifunctional Scaffold-Derived Compounds as Modulators of the Insulin Receptor.

Science.gov (United States)

Fabre, Benjamin; Pícha, Jan; Vaněk, Václav; Selicharová, Irena; Chrudinová, Martina; Collinsová, Michaela; Žáková, Lenka; Buděšínský, Miloš; Jiráček, Jiří

2016-12-12

We designed a combinatorial library of trifunctional scaffold-derived compounds, which were derivatized with 30 different in-house-made azides. The compounds were proposed to mimic insulin receptor (IR)-binding epitopes in the insulin molecule and bind to and activate this receptor. This work has enabled us to test our synthetic and biological methodology and to prove its robustness and reliability for the solid-phase synthesis and testing of combinatorial libraries of the trifunctional scaffold-derived compounds. Our effort resulted in the discovery of two compounds, which were able to weakly induce the autophosphorylation of IR and weakly bind to this receptor at a 0.1 mM concentration. Despite these modest biological results, which well document the well-known difficulty in modulating protein-protein interactions, this study represents a unique example of targeting the IR with a set of nonpeptide compounds that were specifically designed and synthesized for this purpose. We believe that this work can open new perspectives for the development of next-generation insulin mimetics based on the scaffold structure.

Synthesis and Cytotoxicity of Novel Hexahydrothienocycloheptapyridazinone Derivatives

Directory of Open Access Journals (Sweden)

Irene Marchesi

2009-09-01

Full Text Available Designed as a new group of tricyclic molecules containing the thienocycloheptapyridazinone ring system, a number of 2N-substituted-hexahydrothienocycloheptapyridazinone derivatives were synthesized and their biological activity evaluated. Among the synthesized compounds, derivatives 7d and 7h were found to possess cytotoxic activity against non-small cell lung cancer and central nervous system cancer cell lines, respectively.

One-Pot Synthesis of Novel Chiral β-Amino Acid Derivatives by Enantioselective Mannich Reactions Catalyzed by Squaramide Cinchona Alkaloids

Directory of Open Access Journals (Sweden)

Kankan Zhang

2013-05-01

Full Text Available An efficient one-pot synthesis of novel β-amino acid derivatives containing a thiadiazole moiety was developed using a chiral squaramide cinchona alkaloid as organocatalyst. The reactions afforded chiral β-amino acid derivatives in moderate yields and with moderate to excellent enantioselectivities. The present study demonstrated for the first time the use of a Mannich reaction catalyzed by a chiral bifunctional organocatalyst for the one-pot synthesis of novel β-amino acid derivatives bearing a 1,3,4-thiadiazole moiety on nitrogen.

Synthesis of substituted 1-metallyl derivatives of o- and m-carboranes and some their transformations

International Nuclear Information System (INIS)

Kovredov, A.I.; Shemyakin, N.F.; Zakharkin, L.I.

1985-01-01

Synthesis of 1-metallyl substituted o- and m- carbonates is carried out, and alkylation of benzene by them is investigated. Synthesis with 30-95% yield has been carried out by the reaction of lithium derivatives with metallylchloride in the ester-benzene solution. The reaction of benzene alkylation is studied in the presence of aluminium chloride and H 2 SO 4 . Reaction mechanisms are considered

Design, synthesis and evaluation of aromatic heterocyclic derivatives as potent antifungal agents.

Science.gov (United States)

Zhao, Shizhen; Zhang, Xiangqian; Wei, Peng; Su, Xin; Zhao, Liyu; Wu, Mengya; Hao, Chenzhou; Liu, Chunchi; Zhao, Dongmei; Cheng, Maosheng

2017-09-08

To further enhance the anti-Aspergillus efficacy of our previously discovered antifungal lead compounds (1), a series of aromatic heterocyclic derivatives were designed, synthesized and evaluated for in vitro antifungal activity. Many of the target compounds showed good inhibitory activity against Candida albicans and Cryptococcus neoformans. In particular, the isoxazole nuclei were more suited for improving the activity against Aspergillus spp. Among these compounds, 2-F substituted analogues 23g and 23h displayed the most remarkable in vitro activity against Candida spp., C. neoformans, A. fumigatus and fluconazole-resistant C.alb. strains, which is superior or comparable to the activity of the reference drugs fluconazole and voriconazole. Notably, the compounds 23g and 23h exhibited low inhibition profiles for various isoforms of human cytochrome P450 and excellent blood plasma stability. Copyright © 2017 Elsevier Masson SAS. All rights reserved.

Synthesis of ellagic acid and its 4,4'-di-Ο-alky derivatives from gallic acid

OpenAIRE

Alam, Ashraful; 高口, 豊; 坪井, 貞夫

2005-01-01

Synthesis of ellagic acid and its 4,4'-di-Ο-alkyl derivatives from gallic acid is described. Ellagic acid is prepared by oxidative coupling of gallic acid with ο-chloranil. Functionalized methyl bormogallate underwent Ullmann coupling to give the biphenyl that upon lactonization resulted in the ellagic acid and its alkoxy derivatives.

Cooperative catalysis designing efficient catalysts for synthesis

CERN Document Server

Peters, René

2015-01-01

Written by experts in the field, this is a much-needed overview of the rapidly emerging field of cooperative catalysis. The authors focus on the design and development of novel high-performance catalysts for applications in organic synthesis (particularly asymmetric synthesis), covering a broad range of topics, from the latest progress in Lewis acid / Br?nsted base catalysis to e.g. metal-assisted organocatalysis, cooperative metal/enzyme catalysis, and cooperative catalysis in polymerization reactions and on solid surfaces. The chapters are classified according to the type of cooperating acti

Synthesis and Characterization of Biscoumarin and Benzopyrano Dicoumarin Derivatives

International Nuclear Information System (INIS)

Nik Khairunissa' Nik Abdullah Zawawi; Muhammad Taha; Norizan Ahmat; Nor Hadiani Ismail; Nik Khairunissa' Nik Abdullah Zawawi; Muhammad Taha; Norizan Ahmat; Nor Hadiani Ismail

2016-01-01

The wide-ranging biological activities of 4-hydroxycoumarin have stimulated considerable interest in this class of compounds, and various biscoumarin derivatives have been synthesized. Recently, a number of methods have been reported for the synthesis of biscoumarin by the reaction of 4-hydroxycoumarin and various aldehydes in the presence of catalysts. In the present study, a new series of biscoumarin and benzopyrano dicoumarin were synthesized and physically characterized by nuclear magnetic resonane ( 1 H and 13 C NMR), fourier transform infrared spectroscopy (FTIR), mass spectrometry (MS) and melting point. (author)

Design, synthesis, and biological evaluation of achiral analogs of duocarmycin SA.

Science.gov (United States)

Daniell, Kristen; Stewart, Michelle; Madsen, Erik; Le, Minh; Handl, Heather; Brooks, Natalie; Kiakos, Konstantinos; Hartley, John A; Lee, Moses

2005-01-03

The design, synthesis, as well as biochemical and biological evaluation of two novel achiral analogs of duocarmycin SA (DUMSA), 1 and 2, are described. Like CC-1065 and adozelesin, compounds 1 and 2 covalently reacted with adenine-N3 in AT-rich sequences and led to the formation of DNA strand breaks upon heating. The cytotoxicity of compounds 1 and 2 against human cancer cells (K562, LS174T) was determined using a MTT assay giving IC(50) values in the low nanomolar. Further cytotoxicity screening of compound 2 conducted by the NCI against a panel of 60 different human cancer cell lines indicated that it was particularly active against several solid tumor cells lines derived from the lung, colon, CNS, skin, and breast.

Design, synthesis, and application of novel flame retardants derived from biomass

Directory of Open Access Journals (Sweden)

Yan Liu

2012-11-01

Full Text Available Biomass represents an abundant and relatively low cost carbon resource that can be utilized to produce platform chemicals such as levulinic acid. Novel oligomeric flame retardants, the poly(MDP-PDCP-MAs (PMPMs, were designed and synthesized using diphenolic acid as one of the raw materials, which is derived from levulinic acid. To change the molar ratio of reactants, a series of PMPM samples with different nitrogen contents were obtained and characterized by FTIR and solid-state 13C NMR spectroscopy. The solubility test and thermogravimetric analysis (TGA indicated a good solvent-resistant property and thermal stability. The flame retardancy and thermal behavior of ABS with 30% loading of different PMPM samples were investigated by limiting oxygen index test (LOI, TGA, and microscale combustion colorimeter (MCC. The results showed that PMPMs are effective charring agents that can increase the thermal stability and flame retardancy of ABS. Scanning electron microscopy (SEM observations of the residue of ABS/PMPM blends indicated the compact charred layer formed was responsible for improving the thermal stability and char yield of ABS with low nitrogen content in PMPM-1 flame retardant.

Design, synthesis, and biological evaluation of prenylated chalcones as 5-LOX inhibitors.

Science.gov (United States)

Reddy, Nimmanapalli P; Aparoy, Polamarasetty; Reddy, T Chandra Mohan; Achari, Chandrani; Sridhar, P Ramu; Reddanna, Pallu

2010-08-15

Ten novel mono- and di-O-prenylated chalcone derivatives were designed on the basis of a homology derived molecular model of 5-lipoxygenase (5-LOX). The compounds were docked into 5-LOX active site and the binding characteristics were quantified using LUDI. To verify our theoretical assumption, the molecules were synthesized and tested for their 5-LOX inhibitory activities. The synthesis was carried out by Claisen-Schmidt condensation reaction of mono- and di-O-prenylated acetophenones with appropriate aldehydes. 5-LOX in vitro inhibition assay showed higher potency of di-O-prenylated chalcones than their mono-O-prenylated chalcone analogs. Compound 5e exhibited good inhibition with an IC(50) at 4 microM. The overall trend for the binding energies calculated and LUDI score was in good qualitative agreement with the experimental data. Further, the compound 5e showed potent anti-proliferative effects (GI(50) at 9 microM) on breast cancer cell line, MCF-7. Copyright 2010 Elsevier Ltd. All rights reserved.

Spin labeled amino acid nitrosourea derivatives--synthesis and antitumour activity.

Science.gov (United States)

Zheleva, A; Raikov, Z; Ilarionova, M; Todorov, D

1995-01-01

The synthesis of three spin labeled derivatives of N-[N'-(chloroethyl)-N'-nitrosocarbamoyl] amino acids is reported. The new nitrosoureas are obtained by condensation of the corresponding N-[N'-(2-chloroethyl)-N'-nitrosocarbamoyl] amino acid with 2,2,6,6-tetramethyl-1-oxyl-4-aminopiperidine using dicyclohexylcarbodiimide. Their chemical structures are confirmed by elemental analysis, IR, MS, and EPR spectroscopy. All newly synthesized compounds showed high antitumour activity against the lymphoid leukemia L1210 in BDF1 mice.

Synthesis and Antibacterial Activity of Some New Phenothiazine Derivatives

Directory of Open Access Journals (Sweden)

Pawan Kumar Swarnkar

2007-01-01

Full Text Available A series of some new phenothiazine derivatives were synthesized with the objective for evaluation as antimicrobials. The title compounds were prepared by a five step synthesis scheme. 2-Amino-6-substituted benzothiazoles (1 on diazotization afford 6-substituted benzothiazolyl-2-diazonium chlorides (2. Reaction of 2 with cold solution of β-naphthol in dilute NaOH furnishes α-(2-diazo-6-substituted benzothiazolyl- β-sodionaphthoxides (3 which on acidification with concentrated HCl gives α-(2-diazo-6-substituted benzothiazolyl-β-naphthols (4. Reaction of 4 with p-substituted anilines gives α-(2-diazo-6-substituted benzothiazolyl-β-(p-substituted anilino naphthalenes (5. This synthesis besides by using conventional methods was also attempted using microwave. Fusion of 5 with sulphur in presence of iodine results in α-(2-diazo-6-substituted benzothiazolyl-6- substituted [2, 3-b] benzophenothiazines(6. The structures of all these compounds have been supported by elemental analysis and their spectral studies. All synthesized compounds were tested for their antibacterial activity using standard drugs.

Synthesis and in vivo antimalarial activity of novel naphthoquine derivatives with linear/cyclic structured pendants.

Science.gov (United States)

Tang, Ling; Bei, Zhuchun; Song, Yabin; Xu, Likun; Wang, Hong; Zhang, Dongna; Dou, Yuanyuan; Lv, Kai; Wang, Hongquan

2017-07-01

Naphthoquine (NQ) was discovered by our institute as an antimalarial candidate in 1980s, and currently employed as an artemisinin-based combination therapy partner drug. Resistance to NQ was found in mouse model in laboratory, and might emerge in future as widely used. We herein report the design and synthesis of NQ derivatives by replacing t-butyl moiety with linear/cyclic structured pendants. All the target compounds 6a-l and intermediates 5a-h were tested for their in vivo antimalarial activity against Plasmodium berghei K173 strain in mice. Compounds 6a and 6j were found to have a comparable or slightly more potent activity (the 50% effective dose [ED 50 ], which is required to decrease parasitemia by 50%: 0.38-0.43 mg/kg) than NQ (ED 50 : 0.48 mg/kg). The newly designed compounds 6a and 6j might be promising antimalarial candidates for further research.

Low Power Design with High-Level Power Estimation and Power-Aware Synthesis

CERN Document Server

Ahuja, Sumit; Shukla, Sandeep Kumar

2012-01-01

Low-power ASIC/FPGA based designs are important due to the need for extended battery life, reduced form factor, and lower packaging and cooling costs for electronic devices. These products require fast turnaround time because of the increasing demand for handheld electronic devices such as cell-phones, PDAs and high performance machines for data centers. To achieve short time to market, design flows must facilitate a much shortened time-to-product requirement. High-level modeling, architectural exploration and direct synthesis of design from high level description enable this design process. This book presents novel research techniques, algorithms,methodologies and experimental results for high level power estimation and power aware high-level synthesis. Readers will learn to apply such techniques to enable design flows resulting in shorter time to market and successful low power ASIC/FPGA design. Integrates power estimation and reduction for high level synthesis, with low-power, high-level design; Shows spec...

Design, Synthesis and Evaluation of N13-Substituted Evodiamine Derivatives against Human Cancer Cell Lines

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Senchuan Song

2013-12-01

Full Text Available Attempting to improve the anticancer activity and solubility of evodiamine in simulated gastric fluid (SGF and simulated intestinal fluid (SIF solutions, thirty-eight N13-substituted evodiamine derivatives were designed, synthesized and tested for antitumor activities against six kinds of human cancer cell lines, namely prostate cancer (DU-145 and PC-3, lung cancer (H460, breast cancer (MCF-7, colon cancer (HCT-5 and glioblastoma (SF-268. The solubility of these compounds in SGF and SIF solutions was evaluated, and apoptosis induced by 2-2, 2-3, 2-16 and 3-2 was determined. The results showed: (1 among all compounds examined, 2-16 showed the highest antitumor activity and a broader spectrum of activity, with IC50 values ranging from 1–2 µM; (2 their solubility was obviously improved; (3 2-3, 2-16 and 3-2 had a significant impact inducing apoptosis in some cancer cell lines. The preliminary structure-activity relationships of these derivatives were discussed.

Design, docking, synthesis and anticancer activity of some novel 2-(4-methylbenzenesulphonamidopentanedioic acid amide derivatives

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Satyajit Dutta

2014-08-01

Full Text Available In the present work few novel 2-(4-methylbenzenesulphonamidopentanedioic acid amide derivatives and the basic compound 2-(4-methylphenylsulfon-amidopentanedioic acid have been designed, synthesized, characterized and screened for their possible antineoplastic activity both in vitro and in vivo. The modified drugs were docked against the protein histone deacetylase the energy value obtained was o-iodoanilide (-10.370504 and m-iodoanilide (-10.218276 of the titled compound. The in vitro activity was performed against five human cell lines like human breast cancer (MCF-7, leukemia (K-562, ova-rian cancer (OVACAR-3, human colon adenocarcinoma (HT-29 and Human kidney carcinoma (A-498. The in vivo activity was performed in female Swiss albino mice against Ehrlich Ascites Carcinoma (EAC. Among the synthesized compounds, o-iodoanilide, m-iodoanilide and p-iodoanilide derivatives of 2-(4-methyl benzene sulphonyl-pentanedioic acid amides showed encouraging activity in both the in vitro and in vivo compared to other compounds.

Synthesis of 2-vinylic indoles and derivatives via a Pd-catalyzed tandem coupling reaction.

Science.gov (United States)

Fayol, Aude; Fang, Yuan-Qing; Lautens, Mark

2006-09-14

A novel one-step synthesis of valuable 2-vinylic indoles and their tricycle derivatives is described. This reaction, which utilizes a gem-dibromovinyl unit as a readily available starting material, occurs via an efficient Pd-catalyzed tandem Buchwald-Hartwig/Heck reaction.

A New Type of Synthesis of 1,2,3-Thiadiazole and 1,2,3-Diazaphosphole Derivatives Via-Hurd-Mori Cyclization

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Mona A. Hosny

2012-01-01

Full Text Available We present a short and efficient synthesis of the title compounds starting with cheap and readily available camphor and derivatives of acetophenone. The optimized sequence allows the large-scale preparation of this new type of synthesis in a few steps. New 1,2,3-thiadiazole and 1,2,3-diazaphosphole derivatives 11-20, were prepared from the ketones 1-5 via the corresponding semicarbazones 6-10. The Hurd-Mori and Lalezari methods were used, respectively, for the preparation of these 1,2,3-thiadiazole and 1,2,3-diazaphospholene derivatives. These derivatives exhibit anticancer effect due to their high potential biological activity.

Computer-Aided Sustainable Process Synthesis-Design and Analysis

DEFF Research Database (Denmark)

Kumar Tula, Anjan

-groups is that, the performance of the entire process can be evaluated from the contributions of the individual process-groups towards the selected flowsheet property (for example, energy consumed). The developed flowsheet property models include energy consumption, carbon footprint, product recovery, product......Process synthesis involves the investigation of chemical reactions needed to produce the desired product, selection of the separation techniques needed for downstream processing, as well as taking decisions on sequencing the involved separation operations. For an effective, efficient and flexible...... focuses on the development and application of a computer-aided framework for sustainable synthesis-design and analysis of process flowsheets by generating feasible alternatives covering the entire search space and includes analysis tools for sustainability, LCA and economics. The synthesis method is based...

[Design, synthesis and evaluation of bis-nicotine derivatives as inhibitors of cholinesterases and beta-amyloid aggregation].

Science.gov (United States)

Luo, Wen; Zhao, Yong-mei; Tian, Run-guo; Su, Ya-bin; Hong, Chen

2013-11-01

A novel series of bis-nicotine derivatives (3a-3i) were designed, synthesized and evaluated as bivalent anti-Alzheimer's disease agents. The pharmacological results indicated that compounds 3e-3i inhibited both acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) in the micromolar range (IC50, 2.28-117.86 micromol x L(-1) for AChE and 1.67-125 micromol x L(-1) for BChE), which was at the same potency as rivastigmine. A Lineweaver-Burk plot and molecular modeling study showed that these derivatives targeted both the catalytic active site (CAS) and the peripheral anionic site (PAS) of AChE. Besides, these compounds could significantly inhibit the self-induced Abeta aggregation with inhibition activity (11.85%-62.14%) at the concentration of 20 micromol x L(-1).

Synthesis of pyrido[1,2-a]benzimidazoles and other fused imidazole derivatives with a bridgehead nitrogen atom

Science.gov (United States)

Begunov, Roman S.; Ryzvanovich, Galina A.

2013-01-01

Main methods for the synthesis of fused imidazole derivatives with a bridgehead nitrogen atom are systematically considered and summarized. The reaction mechanisms that underlie the methods for the synthesis of pyrido[1,2-a]benzimidazoles and related compounds are described. Biological properties and mechanisms of the biological activity of fused azaheterocycles are discussed. The bibliography includes 152 references.

A novel chemo-enzymatic synthesis of hydrophilic phytosterol derivatives.

Science.gov (United States)

He, Wen-Sen; Hu, Di; Wang, Yu; Chen, Xue-Yan; Jia, Cheng-Sheng; Ma, Hai-Le; Feng, Biao

2016-02-01

In this study, a novel method was developed for chemo-enzymatic synthesis of hydrophilic phytosterol derivatives, phytosteryl polyethylene glycol succinate (PPGS), through an intermediate phytosteryl hemisuccinate (PSHS), which was first chemically prepared and subsequently coupled with polyethylene glycol (PEG) through lipase-catalyzed esterification. The chemical structure of intermediate and goal product were finally confirmed to be PSHS and PPGS by FT-IR, MS and NMR, suggesting that hydrophilic phytosterol derivatives were successfully synthesized. The effects of various parameters on the conversion of PSHS to PPGS were investigated and the highest conversion (>78%) was obtained under the selected conditions: 75 mmol/L PSHS, 1:2M ratio of PSHS to PEG, 50 g/L Novozym 435, 120 g/L 3 Å molecular sieves in tert-butanol, 55 °C, 96 h and 200 rpm. The solubility of phytosterols in water was significantly improved by coupling with PEG, facilitating the incorporation into a variety of foods containing water. Copyright © 2015 Elsevier Ltd. All rights reserved.

Synthesis of biomass derived carbon materials for environmental engineering and energy storage applications

Science.gov (United States)

Huggins, Mitchell Tyler

Biomass derived carbon (BC) can serve as an environmentally and cost effective material for both remediation and energy production/storage applications. The use of locally derived biomass, such as unrefined wood waste, provides a renewable feedstock for carbon material production compared to conventional unrenewable resources like coal. Additionally, energy and capital cost can be reduced through the reduction in transport and processing steps and the use of spent material as a soil amendment. However, little work has been done to evaluate and compare biochar to conventional materials such as granular activated carbon or graphite in advanced applications of Environmental Engineering. In this work I evaluated the synthesis and compared the performance of biochar for different applications in wastewater treatment, nutrient recovery, and energy production and storage. This includes the use of biochar as an electrode and filter media in several bioelectrochemical systems (BES) treating synthetic and industrial wastewater. I also compared the treatment efficiency of granular biochar as a packed bed adsorbent for the primary treatment of high strength brewery wastewater. My studies conclude with the cultivation of fungal biomass to serve as a template for biochar synthesis, controlling the chemical and physical features of the feedstock and avoiding some of the limitations of waste derived materials.

SYNTHESIS AND PHYSICAL-CHEMICAL PROPERTIES OF WATER-SOLUBLE 3-BENZYLXANTHINE DERIVATIVES

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K. V. Аleksandrova

2015-04-01

Full Text Available Introduction Nowadays, research of novel biological active compounds with low toxicity, are carried out among different classes of organic compounds of natural and synthetic genesis. One of the main ways of these studies is search of water-soluble compounds – convenient objects for pharmacological researches. In recent years researchers paid attention to xanthine derivatives, because of their high variativity of possible chemical modification and ability to form different salts with wide spectrum of biological action. Thus, among water-soluble xanthine derivatives were found compounds with pronounced antioxidant, diuretic and analeptic properties. Primary methods of obtaining water-soluble xanthine derivatives are direct interaction of bases with xanthine molecule or insertion basic or acidic residues in positions 7 or 8 of xanthine bicycle. According from the above, search of biologically active compounds among water-soluble substituted xanthines is prospective and actual. The aim of the study was development of synthetic ways of obtaining novel water-soluble derivatives of 3-benzyl-8-methylxanthine and studying their physical and chemical properties. Material and methods Melting points of obtained compounds were determined by capillary method on PTP (M device. ІR-spectra of synthesized compounds were recorded on the Bruker Alpha device (company «Bruker» – Germany on 4000-400 sm-1 with using console ATR (direct insertion of compound. 1Н NMR-spectra were recorded on the Varian Mercury VX-200 device (company «Varian» – USA solvent – (DMSO-d6, internal standart – ТМС. Elemental analysis was made on Elementar Vario L cube device. Chromatoraphic studies were made on the plates Sorbfil-AFV-UV (company «Sobrpolimer» –Russia. Systhems for chromatography: «acetone-propanol-2» in ratio 2:3, «propanol-2-benzene» in ratio 10:1 and exersized in UV-light in wave 200-300 nm. Results and discussion We developed methodic of synthesis

Design, synthesis and biological evaluation of novel hydrogen sulfide releasing capsaicin derivatives.

Science.gov (United States)

Gao, Mingxiang; Li, Jinyu; Nie, Cunbin; Song, Beibei; Yan, Lin; Qian, Hai

2018-05-15

Capsaicin (CAP), the prototypical TRPV1 agonist, is the major active component in chili peppers with health-promoting benefits. However, its use is limited by the low bioavailability and irritating quality. In this study, for improving the activity of CAP and alleviating its irritating effects, a series of H 2 S-releasing CAPs were designed and synthesized by combining capsaicin and dihydro capsaicin with various hydrogen sulfide donors. The resulting compounds were evaluated their TRPV1 agonist activity, analgesic activity, anticancer activities, H 2 S-releasing ability, and gastric mucosa irritation. Biological evaluation indicated that the most active compound B 9 , containing 5-(4-hydroxyphenyl)-3H-1,2-dithiole-3-thione moiety as H 2 S donor, had better analgesic activity and displayed more potent cytotoxic effects on the test cell lines than the lead compound CAP. Furthermore, the preferred compound, B 9 reduced rat gastric mucosa irritation caused by CAP. Notably, the improved properties of this derivative are associated with its H 2 S-releasing capability. Copyright © 2018 Elsevier Ltd. All rights reserved.

Designed synthesis of tunable amorphous carbon nanotubes (a ...

Indian Academy of Sciences (India)

Administrator

Page 1. Electronic Supplementary Material. Graphical abstract. Designed synthesis of tunable amorphous carbon nanotubes (a-CNTs) by a novel route and their oxidation resistance properties by Longlong. Xu et al (pp 1397–1402).

Discovery of Antibiotics-derived Polymers for Gene Delivery using Combinatorial Synthesis and Cheminformatics Modeling

Science.gov (United States)

Potta, Thrimoorthy; Zhen, Zhuo; Grandhi, Taraka Sai Pavan; Christensen, Matthew D.; Ramos, James; Breneman, Curt M.; Rege, Kaushal

2014-01-01

We describe the combinatorial synthesis and cheminformatics modeling of aminoglycoside antibiotics-derived polymers for transgene delivery and expression. Fifty-six polymers were synthesized by polymerizing aminoglycosides with diglycidyl ether cross-linkers. Parallel screening resulted in identification of several lead polymers that resulted in high transgene expression levels in cells. The role of polymer physicochemical properties in determining efficacy of transgene expression was investigated using Quantitative Structure-Activity Relationship (QSAR) cheminformatics models based on Support Vector Regression (SVR) and ‘building block’ polymer structures. The QSAR model exhibited high predictive ability, and investigation of descriptors in the model, using molecular visualization and correlation plots, indicated that physicochemical attributes related to both, aminoglycosides and diglycidyl ethers facilitated transgene expression. This work synergistically combines combinatorial synthesis and parallel screening with cheminformatics-based QSAR models for discovery and physicochemical elucidation of effective antibiotics-derived polymers for transgene delivery in medicine and biotechnology. PMID:24331709

Design, Synthesis and Biological Evaluation of Novel Bromophenol Derivatives Incorporating Indolin-2-One Moiety as Potential Anticancer Agents

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Li-Jun Wang

2015-02-01

Full Text Available A series of bromophenol derivatives containing indolin-2-one moiety were designed and evaluated that for their anticancer activities against A549, Bel7402, HepG2, HeLa and HCT116 cancer cell lines using MTT assay in vitro. Among them, seven compounds (4g–4i, 5h, 6d, 7a, 7b showed potent activity against the tested five human cancer cell lines. Wound-healing assay demonstrated that compound 4g can be used as a potent compound for inactivating invasion and metastasis by inhibiting the migration of cancer cells. The structure–activity relationships (SARs of bromophenol derivatives had been discussed, which were useful for exploring and developing bromophenol derivatives as novel anticancer drugs.

Achieving More Sustainable Designs through a Process Synthesis-Intensification Framework

DEFF Research Database (Denmark)

Babi, Deenesh Kavi; Woodley, John; Gani, Rafiqul

2014-01-01

More sustainable process designs refer to design alternatives that correspond to lowervalues of a set of targeted performance criteria. In this paper, a multi-level frameworkfor process synthesis-intensification that leads to more sustainable process designs ispresented. At the highest level of a...

Design, synthesis, and biological evaluation of 3-vinyl-quinoxalin-2(1H-one derivatives as novel antitumor inhibitors of FGFR1

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Liu Z

2016-05-01

Full Text Available Zhiguo Liu,1,* Shufang Yu,1,* Di Chen,1 Guoliang Shen,1 Yu Wang,1 Leping Hou,2 Dan Lin,1 Jinsan Zhang,1 Faqing Ye1 1School of Pharmaceutical Sciences, Wenzhou Medical University, Wenzhou, 2Second Affiliated Hospital of Zhejiang University School of Medicine, Hangzhou, People’s Republic of China *These authors contributed equally to this work Abstract: FGFR1 is well known as a molecular target in anticancer drug design. TKI258 plays an important role in RTK inhibitors. Utilizing TKI258 as a lead compound that contains a quinazolinone nucleus, we synthesized four series of 3-vinyl-quinoxalin-2(1H-one derivatives, a total of 27 compounds. We further evaluated these compounds for FGFR1 inhibition ability as well as cytotoxicity against four cancer cell lines (H460, B16-F10, Hela229, and Hct116 in vitro. Some compounds displayed good-to-excellent potency against the four tested cancer cell lines compared with TKI258. Structure–activity relationship analyses indicated that small substituents at the side chain of the 3-vinyl-quinoxalin-2(1H-one were more effective than large substituents. Lastly, we used molecular docking to obtain further insight into the interactions between the compounds and FGFR1. Keywords: FGFR1, synthesis, quinoxaline, antitumor activity, kinase inhibitor

Synthesizing Knowledge in Design Research

DEFF Research Database (Denmark)

Piirainen, Kalle A.

2016-01-01

The chapter discusses knowledge synthesis in design research, bringing together the perspectives of experimental design research, or Research in Design Context that is treated extensively elsewhere in this book, and Design Inclusive Research as well as Practice-based Design Research. Specific...... attention is paid to the question of how practice-based or problem-driven design research processes can be rigorous and yield contributions to knowledge. The main argument in this chapter is that a key to knowledge synthesis and scientific contribution is setting explicit design propositions...... that are instantiated within design artefacts, and evaluated rigorously. The chapter starts with a discussion of knowledge creation and synthesis within design research.Following this, the chapter moves on to focus on setting a methodological framework for deriving design propositions. Lastly the chapter elaborates...

Convergent and sequential synthesis designs: implications for conducting and reporting systematic reviews of qualitative and quantitative evidence.

Science.gov (United States)

Hong, Quan Nha; Pluye, Pierre; Bujold, Mathieu; Wassef, Maggy

2017-03-23

Systematic reviews of qualitative and quantitative evidence can provide a rich understanding of complex phenomena. This type of review is increasingly popular, has been used to provide a landscape of existing knowledge, and addresses the types of questions not usually covered in reviews relying solely on either quantitative or qualitative evidence. Although several typologies of synthesis designs have been developed, none have been tested on a large sample of reviews. The aim of this review of reviews was to identify and develop a typology of synthesis designs and methods that have been used and to propose strategies for synthesizing qualitative and quantitative evidence. A review of systematic reviews combining qualitative and quantitative evidence was performed. Six databases were searched from inception to December 2014. Reviews were included if they were systematic reviews combining qualitative and quantitative evidence. The included reviews were analyzed according to three concepts of synthesis processes: (a) synthesis methods, (b) sequence of data synthesis, and (c) integration of data and synthesis results. A total of 459 reviews were included. The analysis of this literature highlighted a lack of transparency in reporting how evidence was synthesized and a lack of consistency in the terminology used. Two main types of synthesis designs were identified: convergent and sequential synthesis designs. Within the convergent synthesis design, three subtypes were found: (a) data-based convergent synthesis design, where qualitative and quantitative evidence is analyzed together using the same synthesis method, (b) results-based convergent synthesis design, where qualitative and quantitative evidence is analyzed separately using different synthesis methods and results of both syntheses are integrated during a final synthesis, and (c) parallel-results convergent synthesis design consisting of independent syntheses of qualitative and quantitative evidence and an

Novel α, β-Unsaturated Sophoridinic Derivatives: Design, Synthesis, Molecular Docking and Anti-Cancer Activities

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Yiming Xu

2017-11-01

Full Text Available Using sophoridine 1 and chalcone 3 as the lead compounds, a series of novel α, β-unsaturated sophoridinic derivatives were designed, synthesized, and evaluated for their in vitro cytotoxicity. Structure-activity relationship (SAR analysis indicated that introduction of α, β-unsaturated ketone moiety and heterocyclic group might significantly enhance anticancer activity. Among the compounds, 2f and 2m exhibited potential effects against HepG-2 and CNE-2 human cancer cell lines. Furthermore, molecular docking studies were performed to understand possible docking sites of the molecules on the target proteins and the mode of binding. This work provides a theoretical basis for structural optimizations and exploring anticancer pathways of this kind of compound.

Novel Fluorinated Indanone, Tetralone and Naphthone Derivatives: Synthesis and Unique Structural Features

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Joseph C. Sloop

2012-02-01

Full Text Available Several fluorinated and trifluoromethylated indanone, tetralone and naphthone derivatives have been prepared via Claisen condensations and selective fluorinations in yields ranging from 22–60%. In addition, we report the synthesis of new, selectively fluorinated bindones in yields ranging from 72–92%. Of particular interest is the fluorination and trifluoroacetylation regiochemistry observed in these fluorinated products. We also note unusual transformations including a novel one pot, dual trifluoroacetylation, trifluoroacetylnaphthone synthesis via a deacetylation as well as an acetyl-trifluoroacetyl group exchange. Solid-state structural features exhibited by these compounds were investigated using crystallographic methods. Crystallographic results, supported by spectroscopic data, show that trifluoroacetylated ketones prefer a chelated cis-enol form whereas fluorinated bindone products exist primarily as the cross-conjugated triketo form.

Discovery of novel histidine-derived lipo-amino acids: applied in the synthesis of ultra-short antimicrobial peptidomimetics having potent antimicrobial activity, salt resistance and protease stability.

Science.gov (United States)

Ahn, Mija; Murugan, Ravichandran N; Jacob, Binu; Hyun, Jae-Kyung; Cheong, Chaejoon; Hwang, Eunha; Park, Hyo-Nam; Seo, Ji-Hyung; Srinivasrao, G; Lee, Kyung S; Shin, Song Yub; Bang, Jeong Kyu

2013-10-01

Here we report for the first time the synthesis of Histidine (His) derived lipo-amino acids having pendant lipid tails at N(τ)- and N(π)-positions on imidazole group of His and applied it into synthesis of lipo-peptides. The attachment of His-derived lipo-amino acid into the very short inactive cationic peptides endows potent antimicrobial activity against Gram-positive and Gram-negative bacteria without hemolytic activity. Furthermore, our designed His-derived lipo-peptidomimetics (HDLPs) consisting of two or three residues displayed strong anti-MRSA activity and protease stability as well as retained potent antimicrobial activity under high salt concentration. Our results demonstrate that the novel lipo-amino acid is highly flexible to synthesize and carry out the extensive structure-activity relationship (SAR) on lipo-antimicrobial peptidomimetics and represents a unique amenable platform for modifying parameters important for antimicrobial activity. Through this study, we proved that the discovery of His-derived lipo-amino acid and the corresponding HDLPs are an excellent candidate as a lead compound for the development of novel antimicrobial agents. Copyright © 2013 Elsevier Masson SAS. All rights reserved.

Design, Synthesis and Antifungal Activity of Psoralen Derivatives

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Xiang Yu

2017-10-01

Full Text Available A series of linear furanocoumarins with different substituents have been designed and synthesized. Their structures were confirmed by 1H-NMR spectroscopy, high resolution mass spectra (EI-MS, IR, and X-ray single-crystal diffraction. All of the target compounds were evaluated in vitro for their antifungal activity against Rhizoctorzia solani, Botrytis cinerea, Alternaria solani, Gibberella zeae, Cucumber anthrax, and Alternaria leaf spot at 100 μg/mL, and some of the designed compounds exhibited potential antifungal activities. Compound 3a (67.9% exhibited higher activity than the control Osthole (66.1% against Botrytis cinerea. Furthermore, compound 4b (62.4% represented equivalent antifungal activity as Osthole (69.5% against Rhizoctonia solani. The structure-activity relationship (SAR study demonstrates that linear furanocoumarin moiety has an important effect on the antifungal activity, promoting the idea of the coumarin ring as a framework that might be exploited in the future.

Synthesis of novel kavain-like derivatives and evaluation of their cytotoxic activity

Energy Technology Data Exchange (ETDEWEB)

Amaral, Patricia de A.; Agustini, Taciane; Eifler-Lima, Vera L. [Universidade Federal do Rio Grande do Sul (UFRGS), Porto Alegre (Brazil). Faculdade de Farmacia. Lab. de Sintese Organica Medicinal; Petrignet, Julien; Cariou, Alexandre; Gree, Rene [Universite de Rennes 1, Rennes (France). Lab. de Chimie Therapeutique; Gouault, Nicolas; Lohezic-Ledevehat, Francoise; David, Michele [CNRS UMR, Universite de Rennes 1, Rennes (France). Lab. de Chimie et Photonique Moleculaires

2009-07-01

Palladium-catalyzed cross coupling reactions (Sonogashira-Hagihara, Suzuki-Miyaura, and Heck) coupling and nickel hydride-mediated tandem isomerization aldolisation have been used for the synthesis of three series of {delta}-valerolactones substituted in positions 3, 4, 5 and 6 of the lactone ring. The 26 kavaien-like derivatives were tested against three cell lines and five of them exhibited a weak cytotoxic activity. (author)

Synthesis of some pyridine and pyrimidine derivatives via Michael-Addition

International Nuclear Information System (INIS)

El-Baih, Fatma E.M.; Al-Rasheed, Hessa H.; Al-Hazimi, Hassan M.

2006-01-01

Synthesis of pyridine and pyrimidine analogues 4 and 6-9 were achieved by Michael-addition of compounds containing either active methylene groups like, malononitrile , ethyl cyanoacetate and 1-tetralone or compounds containing active hydrogen atoms like, guanidine in the presence of an oxidizing agent and thiourea to 2-arylmethylidine-1-tetralone and 2-arylmethylidine-6-methoxy-1-tetralone (2) (enones). Addition of malononitrile in piperidine at room temperature to 2-amino-3-cyno-naphtho [1, 2-malonoitrile in sodium alkoxide or sodium hydroxide to 2 gave 4. Cyclization of 3a with acetic anhydride in the presence of conc. H2sO4 gave the naphtha-pyrano[2, 3-d]pyrimidin-8-one (5). Condensation of the pyrimidine thione derivatives 9 with chloroacetic acid gave the 3-oxobenzo[h]thiazoladino[2, 3-b]quinazoline derivatives (10), which were reacted through their active methylene groups with aromatic aldehydes to give the arylidine derivatives 11. These compounds were also prepared in one step by reacting 9 with chloroacetic acid and aromatic aldehydes. Condensation of 9 with 3-bromopropanoic acid gave 4-oxo-benzo[h]1, 3-thiazino[2, 3-b]quinazoline derivatives (12). The structures of the prepared compounds were mainly confirmed on the basis of spectroscopic methods. (author)

Synthesis of [13C6]-labelled phenethylamine derivatives for drug quantification in biological samples.

Science.gov (United States)

Karlsen, Morten; Liu, HuiLing; Berg, Thomas; Johansen, Jon Eigill; Hoff, Bård Helge

2014-05-15

The availability of high-quality (13)C-labelled internal standards will improve accurate quantification of narcotics and drugs in biological samples. Thus, the synthesis of 10 [(13)C6]-labelled phenethylamine derivatives, namely amphetamine, methamphetamine, 3,4-methylenedioxyamphetamine, 3,4-methylenedioxymethamphetamine, 3,4-methylenedioxy-N-ethylamphetamine, 4-methoxyamphetamine, 4-methoxymethamphetamine, 3,5-dimethoxyphenethylamine 4-bromo-2,5-dimethoxyphenethylamine and 2,5-dimethoxy-4-iodophenethylamine, have been undertaken. [(13)C6]-Phenol proved to be an excellent starting material for making (13)C-labelled narcotic substances in the phenethylamine class, and a developed Stille-type coupling enabled an efficient synthesis of the 3,4-methylenedioxy and 4-methoxy derivatives. The pros and cons of alternative routes and transformations are also discussed. The [(13)C6]-labelled compounds are intended for use as internal standards in forensic analysis, health sciences and metabolomics studies by gas chromatography-mass spectrometry and liquid chromatography-tandem mass spectrometry. Copyright © 2014 John Wiley & Sons, Ltd.

Polycyclic Aromatic Compounds as Anticancer Agents: Synthesis and Biological Evaluation of Methoxy Dibenzofluorene Derivatives

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Bimal Krishna Banik

2014-08-01

Full Text Available Synthesis of a new methoxy dibenzofluorene through alkylation, cyclodehydration and aromatization in a one-pot operation is achieved for the first time. Using this hydrocarbon, a few derivatives are prepared through aromatic nitration, catalytic hydrogenation, coupling reaction with a side chain and reduction. The benzylic position of this hydrocarbon with the side chain is oxidized and reduced. Some of these derivatives have demonstrated excellent antitumor activities in vitro. This study confirms antitumor activity depends on the structures of the molecules.

Integration of Fermentation and Organic Synthesis: Studies of Roquefortine C and Biosynthetic Derivatives

Science.gov (United States)

Gober, Claire Marie

Roquefortine C is one of the most ubiquitous indoline alkaloids of fungal origin. It has been isolated from over 30 different species of Penicillium fungi and has garnered attention in recent years for its role as a biosynthetic precursor to the triazaspirocyclic natural products glandicoline B, meleagrin, and oxaline. The triazaspirocyclic motif, which encompasses three nitrogen atoms attached to one quaternary carbon forming a spirocyclic scaffold, is a unique chemical moiety that has been shown to impart a wide array of biological activity, from anti-bacterial activity and antiproliferative activity against cancer cell lines to anti-biofouling against marine organisms. Despite the promise of these compounds in the pharmaceutical and materials industries, few syntheses of triazaspirocycles exist in the literature. The biosynthesis of roquefortine C-derived triazaspirocycles, however, provides inspiration for the synthesis of these compounds, namely through a nitrone-promoted transannular rearrangement. This type of internal rearrangement has never been carried out synthetically and would provide an efficient stereoselective synthesis of triazaspirocycles. This work encompasses efforts towards elucidating the biosynthetic pathway of roquefortine C-derived triazaspirocycles as well as synthetic efforts towards the construction of triazaspirocycles. Chapter 1 will discuss a large-scale fermentation procedure for the production of roquefortine C from Penicillium crustosum. Chapters 2 and 3 explore (through enzymatic and synthetic means, respectively) the formation of the key indoline nitrone moiety required for the proposed transannular rearrangement. Finally, chapter 4 will discuss synthetic efforts towards the synthesis of triazaspirocycles. This work has considerably enhanced our understanding of the roquefortine C biosynthetic pathway and the unique chemistry of this natural product, and our efforts towards the synthesis of triazaspirocycles will facilitate the

Synthesis and characterization of ester and amide derivatives of titanium(IV) carboxymethylphosphonate

International Nuclear Information System (INIS)

Melánová, Klára; Beneš, Ludvík; Trchová, Miroslava; Svoboda, Jan; Zima, Vítězslav

2013-01-01

A set of layered ester and amide derivatives of titanium(IV) carboxymethylphosphonate was prepared by solvothermal treatment of amorphous titanium(IV) carboxymethylphosphonate with corresponding 1-alkanols, 1,ω-alkanediols, 1-aminoalkanes, 1,ω-diaminoalkanes and 1,ω-amino alcohols and characterized by powder X-ray diffraction, IR spectroscopy and thermogravimetric analysis. Whereas alkyl chains with one functional group form bilayers tilted to the layers, 1,ω-diaminoalkanes and most of 1,ω-alkanediols form bridges connecting the adjacent layers. In the case of amino alcohols, the alkyl chains form bilayer and either hydroxyl or amino group is used for bonding. This simple method for the synthesis of ester and amide derivatives does not require preparation of acid chloride derivative as a precursor or pre-intercalation with alkylamines and can be used also for the preparation of ester and amide derivatives of titanium carboxyethylphosphonate and zirconium carboxymethylphosphonate. - Graphical abstract: Ester and amide derivatives of layered titanium carboxymethylphosphonate were prepared by solvothermal treatment of amorphous solid with alkanol or alkylamine. - Highlights: • Ester and amide derivatives of titanium carboxymethylphosphonate. • Solvothermal treatment of amorphous solid with alkanol or alkylamine. • Ester and amide formation confirmed by IR spectroscopy

A simple and versatile design concept for fluorophore derivatives with intramolecular photostabilization

NARCIS (Netherlands)

van der Velde, Jasper H M; Oelerich, Jens; Huang, Jingyi; Smit, Jochem H; Aminian Jazi, Atieh; Galiani, Silvia; Kolmakov, Kirill; Guoridis, Giorgos; Eggeling, Christian; Herrmann, Andreas; Roelfes, Gerard; Cordes, Thorben

2016-01-01

Intramolecular photostabilization via triple-state quenching was recently revived as a tool to impart synthetic organic fluorophores with 'self-healing' properties. To date, utilization of such fluorophore derivatives is rare due to their elaborate multi-step synthesis. Here we present a general

Synthesis of novel derivatives of 5-hydroxymethylcytosine and 5-formylcytosine as tools for epigenetics

Directory of Open Access Journals (Sweden)

Anna Chentsova

2014-01-01

Full Text Available In this work we present for the first time the synthesis of novel 5-hydroxymethylcytosine (5hmC and 5-formylcytosine (5fC derivatives that can be used as tools in the emerging field of epigenetics for deciphering chemical biology of TET-mediated processes.

Synthesis of the derivatives of 6-amino-uracil labelled with C-14

Czech Academy of Sciences Publication Activity Database

Elbert, Tomáš; Hezký, Petr; Jansa, Petr

2016-01-01

Roč. 59, č. 14 (2016), s. 615-618 ISSN 0362-4803. [International Isotope Symposium on the Synthesis and Applications of Isotopes and Isotopically Labelled Compounds /12./. Princeton, 07.06.2015-11.06.2015] R&D Projects: GA MŠk LG13002 Institutional support: RVO:61388963 Keywords : 6-amino-uracil derivatives * specific activity assay using NMR * [C-14]cyanoacetic acid Subject RIV: CC - Organic Chemistry Impact factor: 1.745, year: 2016

Synthesis, selective pH-sensing activity and logic behavior of highly water-soluble 1,8-naphthalimide and dihydroimidazonaphthalimide derivatives

International Nuclear Information System (INIS)

Georgiev, Nikolai I.; Dimov, Stefan M.; Asiri, Abdullah M.; Alamry, Khalid A.; Obaid, Abdullah Y.; Bojinov, Vladimir B.

2014-01-01

This paper reports on the design, synthesis and fluorescence pH-sensing activity of a novel highly water-soluble 1,8-naphthalimide and its 9,10-dihydro-7H-imidazo[1,2-b]benz[d,e]isoqionolin-7-one derivative. The changes in the photophysical properties of the compounds as a function of pH were investigated in 100% aqueous medium. The 1,8-naphthalimide dye manifests “off–on” pH sensing properties based on photoinduced electron transfer, while its condensed heterocyclic derivative revealed ratiometric “off–on–off” fluorescence pH probe activity. Due to the two different “off”-states the dihydroimidazonaphthalimide derivative is able to execute the logical functions INH and XNOR and as such, to act as a magnitude digital comparator. The synthesized compounds show excellent selectivity toward protons over the representative transition metal ions (Co 2+ , Cu 2+ , Fe 3+ , Ni 2+ , Cd 2+ , Pb 2+ , Zn 2+ , Hg 2+ and Ag + ) is commonly used buffer solutions. The high water solubility and excellent pH selectivity of both probes as well as the ratiometric pH sensitivity of dihydroimidazonaphthalimide derivative may be beneficially for monitoring pH variations in complex samples. - Highlights: • Two novel highly water-soluble fluorescent dihydroimidazonaphthalimide and 1,8-naphthalimide derivatives are synthesized. • Compounds are designed as fluorescent “off–on” and “off–on–off” molecular pH probes based on PET and ICT. • Probes manifest selective response to protons over representative transition metal ions in 100% aqueous medium. • Logic functions INH and XNOR are achieved for dihydroimidazonaphthalimide derivative. • A combinatorial logic circuit (magnitude digital comparator) is demonstrated

Silica Sulfuric Acid: An Eco-Friendly and Reusable Catalyst for Synthesis of Benzimidazole Derivatives

Directory of Open Access Journals (Sweden)

Bahareh Sadeghi

2013-01-01

Full Text Available Silica sulfuric acid (SiO2-OSO3H as an eco-friendly, readily available, and reusable catalyst is applied to benzimidazole derivatives synthesis under reflux in ethanol. The procedure is very simple and the products are isolated with an easy workup in good-to-excellent yields.

Synthesis of new Schiff bases as materials for the design of ...

African Journals Online (AJOL)

Synthesis of new Schiff bases as materials for the design of photovoltaics cells. ... We describe the synthesis of new organic Schiff bases chromophores 5 containing a rhodanine-3- acetic as electron accepteur moiety. Imines 3 were obtained by a condensation reaction from a lead molecule, the aminothiazolinethione 1 with ...

Synthesis of a hierarchically structured zeolite-templated carbon starting from fly ash-derived zeolite X

CSIR Research Space (South Africa)

Musyoka, Nicholas M

2014-05-01

Full Text Available A hierarchically structured zeolite derived from coal fly ash was used as a hard templating agent for the synthesis of a templated carbonaceous material. The samples were characterized using XRD, SEM, TEM, TGA, EDS and BET. The resulting carbon had...

Multicomponent Reaction in Ionic Liquid: A Novel and Green Synthesis of 1, 4-Dihydropyridine Derivatives

Institute of Scientific and Technical Information of China (English)

Xin Ying ZHANG; Yan Zhen LI; Xue Sen FAN; Gui Rong QU; Xue Yuan HU; Jian Ji WANG

2006-01-01

An efficient and green method for the synthesis of 1, 4-dihydropyridine derivatives mediated in an ionic liquid, [bmim][BF4], through a four-component condensation process of aldehydes, 1, 3-dione, Meldrum's acid and ammonium acetate is disclosed in this paper.

Synthesis of New Imidazolidin-2,4-dione and 2-Thioxoimidazolidin-4-ones via C-Phenylglycine Derivatives

Directory of Open Access Journals (Sweden)

José Alixandre de Sousa Luis

2009-12-01

Full Text Available Hydantoins and their derivatives constitute a group of pharmaceutical compounds with anticonvulsant and antiarrhythmic properties, and are also used against diabetes. N-3 and C-5 substituted imidazolidines are examples of such products. As such, we have developed a synthesis of 2,4-dione and 2-thioxo-4-one imidazolidinic derivatives by reaction of amino acids with C-phenylglycine, phenyl isocyanate and phenyl isothiocyanate. Four amino-derivatives IG(1-4 and eight imidazolidinic derivatives, IM(1-8, were obtained in yields of 70–74%. The mass, infrared, 1H and 13C-NMR spectra of representative products are discussed.

Shape Grammars for Innovative Hybrid Typological Design

DEFF Research Database (Denmark)

Al-kazzaz, Dhuha; Bridges, Alan; Chase, Scott Curland

2010-01-01

This paper describes a new methodology of deriving innovative hybrid designs using shape grammars of heterogeneous designs. The method is detailed within three phases of shape grammars: analysis, synthesis and evaluation. In the analysis phase, the research suggests that original rules of each...... design component are grouped in subclass rule sets to facilitate rule choices. Additionally, adding new hybrid rules to original rules expands the options available to the grammar user. In the synthesis phase, the research adopts state labels and markers to drive the design generation. The former...... is implemented with a user guide grammar to ensure hybridity in the generated design, while the latter aims to ensure feasible designs. Lastly evaluation criteria are added to measure the degree of innovation of the hybrid designs. This paper describes the derivation of hybrid minaret designs from a corpus...

Design, Synthesis and in vitro Biochemical Activity of Novel Amino Acid Sulfonohydrazide Inhibitors of MurC.

Science.gov (United States)

Frlan, Rok; Kovač, Andreja; Blanot, Didier; Gobec, Stanislav; Pečar, Slavko; Obreza, Aleš

2011-06-01

Mur ligases are essential enzymes involved in the cytoplasmic steps of peptidoglycan synthesis which remain attractive, yet unexploited targets. In order to develop new antibacterial agents, we have designed a series of new MurC and MurD inhibitors bearing amino acid sulfonohydrazide moiety. The L-Leu series of this class displayed the highest enzyme inhibition with IC50 in the concentration range between 100 and 500 µM, with L-Thr, L-Pro and L-Ala derivatives being inactive. The most promising compound of the series also expressed weak antibacterial activity against S. aureus with MIC = 128 µg/mL.

Procafd: Computer Aided Tool for Synthesis-Design & Analysis of Chemical Process Flowsheets

DEFF Research Database (Denmark)

Kumar Tula, Anjan; Eden, Mario R.; Gani, Rafiqul

2015-01-01

and emission to the surrounding and many more. In terms of approaches to solve the synthesis-design problem three major lines of attack have emerged: (a) the knowledge based approach [1] which relies on engineering knowledge & problem insights, (b) the optimization approach [2] which relies on the use...... of mathematical programming techniques, (c) hybrid approach which combine two or more approaches. D’Anterroches [3] proposed a group contribution based hybrid approach to solve the synthesis-design problem where, chemical process flowsheets could be synthesized in the same way as atoms or groups of atoms...... parameters for the operations of the high ranked flowsheets are established through reverse engineering approaches based on driving forces available for each operation. In the final stage, rigorous simulation is performed to validate the synthesis-design. Note that since the flowsheet is synthesized...

Function-Oriented Synthesis of Marine Phidianidine Derivatives as Potential PTP1B Inhibitors with Specific Selectivity

Directory of Open Access Journals (Sweden)

Jin Liu

2018-03-01

Full Text Available Phidianidines A and B are two novel marine indole alkaloids bearing an uncommon 1,2,4-oxadiazole ring and exhibiting various biological activities. Our previous research showed that the synthesized phidianidine analogs had the potential to inhibit the activity of protein tyrosine phosphatase 1B (PTP1B, a validated target for Type II diabetes, which indicates that these analogs are worth further structural modification. Therefore, in this paper, a series of phidianidine derivatives were designed and rapidly synthesized with a function-oriented synthesis (FOS strategy. Their inhibitory effects on PTP1B and T-cell protein tyrosine phosphatase (TCPTP were evaluated, and several compounds displayed significant inhibitory potency and specific selectivity over PTP1B. The structure–activity relationship (SAR and molecular docking analyses are also described.

Function-Oriented Synthesis of Marine Phidianidine Derivatives as Potential PTP1B Inhibitors with Specific Selectivity.

Science.gov (United States)

Liu, Jin; Chen, Yu; Li, Jing-Ya; Luo, Cheng; Li, Jia; Chen, Kai-Xian; Li, Xu-Wen; Guo, Yue-Wei

2018-03-20

Phidianidines A and B are two novel marine indole alkaloids bearing an uncommon 1,2,4-oxadiazole ring and exhibiting various biological activities. Our previous research showed that the synthesized phidianidine analogs had the potential to inhibit the activity of protein tyrosine phosphatase 1B (PTP1B), a validated target for Type II diabetes, which indicates that these analogs are worth further structural modification. Therefore, in this paper, a series of phidianidine derivatives were designed and rapidly synthesized with a function-oriented synthesis (FOS) strategy. Their inhibitory effects on PTP1B and T-cell protein tyrosine phosphatase (TCPTP) were evaluated, and several compounds displayed significant inhibitory potency and specific selectivity over PTP1B. The structure-activity relationship (SAR) and molecular docking analyses are also described.

Three Component Synthesis of Substituted 4H-[1,3]Dioxin Derivatives Under Solvent-Free Conditions

Directory of Open Access Journals (Sweden)

Mohammad Reza Hosseini-Tabatabaei

2012-01-01

Full Text Available Reaction between aryl aldehydes, acetylacetone and alkyl isocyanides in solvent-free conditions provided a simple and efficient one-pot route for the synthesis of 1-(2-alkylamino-6-methyl-4-aryl-4H-[1,3]dioxin-5-ylethanone derivatives in excellent yields.

Equipment Design and Cost Estimation for Small Modular Biomass Systems, Synthesis Gas Cleanup, and Oxygen Separation Equipment; Task 9: Mixed Alcohols From Syngas -- State of Technology

Energy Technology Data Exchange (ETDEWEB)

Nexant Inc.

2006-05-01

This deliverable is for Task 9, Mixed Alcohols from Syngas: State of Technology, as part of National Renewable Energy Laboratory (NREL) Award ACO-5-44027, ''Equipment Design and Cost Estimation for Small Modular Biomass Systems, Synthesis Gas Cleanup and Oxygen Separation Equipment''. Task 9 supplements the work previously done by NREL in the mixed alcohols section of the 2003 technical report Preliminary Screening--Technical and Economic Assessment of Synthesis Gas to Fuels and Chemicals with Emphasis on the Potential for Biomass-Derived Syngas.

Correction: Synthesis of pyrrolidine-3-carboxylic acid derivatives via asymmetric Michael addition reactions of carboxylate-substituted enones.

Science.gov (United States)

Yin, Feng; Garifullina, Ainash; Tanaka, Fujie

2018-04-25

Correction for 'Synthesis of pyrrolidine-3-carboxylic acid derivatives via asymmetric Michael addition reactions of carboxylate-substituted enones' by Feng Yin et al., Org. Biomol. Chem., 2017, 15, 6089-6092.

Design, synthesis and activity of BBI608 derivatives targeting on stem cells.

Science.gov (United States)

Zhou, Qifan; Peng, Chen; Du, Fangyu; Zhou, Linbo; Shi, Yajie; Du, Yang; Liu, Dongdong; Sun, Wenjiao; Zhang, Meixia; Chen, Guoliang

2018-05-10

STAT3 plays a vital role in maintaining the self-renewal of tumor stem cells. BBI608, a small molecule identified by its ability to inhibit gene transcription driven by STAT3 and cancer stemness properties, can inhibit stemness gene expression and kill stemness-high cancer cells isolated from a variety of cancer types. In order to improve the pharmacokinetic properties of BBI608 and the antitumor activity, a series of BBI608 derivatives were designed and synthesized here. Most of these compounds were more potent than BBI608 on HepG2 cells, compound LD-8 had the most potent inhibitory activity among them and was 5.4-fold more potent than BBI608 (IC 50  = 11.2 μM), but had considerable activity on normal liver cells L-02. Compounds LD-17 (IC 50  = 3.5 μM) and LD-19 (IC 50  = 2.9 μM) were found to possess significant inhibitory activities and good selectivity. The results showed that compound LD-19 was worthy to investigate further as a lead compound according to its potent inhibitory activity, ideal ClogP value and better water solubility. Copyright © 2018 Elsevier Masson SAS. All rights reserved.

One-pot facile synthesis of 4-amino-1,8-naphthalimide derived Tröger's bases via a nucleophilic displacement approach.

Science.gov (United States)

Shanmugaraju, Sankarasekaran; McAdams, Deirdre; Pancotti, Francesca; Hawes, Chris S; Veale, Emma B; Kitchen, Jonathan A; Gunnlaugsson, Thorfinnur

2017-09-13

We report here a novel one-pot synthetic strategy for the synthesis of a family of N-alkyl-1,8-naphthalimide based Tröger's bases via a nucleophilic substitution reaction of a common 'precursor' (or a 'synthon') N-aryl-1,8-naphthalimide Tröger's base heated at 80 °C in neat aliphatic primary amine, in overall yield of 65-96%. This methodology provides an efficient and one-step facile route to design 1,8-naphthalimide derived Tröger's base structures in analytically pure form without the use of column chromatography purification, that can be used in medicinal chemistry and as supramolecular scaffolds. We also report the formation of the corresponding anhydride, and the crystallographic analysis of two of the resulting products, that of the N-phenyl-4-amino-1,8-naphthalimide and the anhydride derived Tröger's bases.

Finite-Element Model-Based Design Synthesis of Axial Flux PMBLDC Motors

DEFF Research Database (Denmark)

Fasil, Muhammed; Mijatovic, Nenad; Jensen, Bogi Bech

2016-01-01

of a unique solution. The designer can later select a design, based on comparing parameters of the designs, which are critical to the application that the motor will be used. The presented approach makes it easier to define constraints for a design synthesis problem. A detailed description of the setting up...

Synthesis of trideuterated O-alkyl platelet activating factor and lyso derivatives

International Nuclear Information System (INIS)

Prakash, C.; Saleh, S.; Taber, D.F.; Blair, I.A.

1989-01-01

Racemic heavy isotope analogs of 1-O-alkyl-sn-glycero-3-phosphocholine (lysoPAF) and 1-O-alkyl-2-O-acetyl-sn-glycero-3-phosphocholine (PAF) were prepared for use as internal standards to facilitate quantitative studies based on mass spectrometry. Starting from pentadecane-1,15-diol and rac-glycerol-1,2-acetonide, a convergent synthesis of 1-O-[16'-2H3]hexadecyl and 1-O-[18'-2H3]octadecyl rac-glycero-3-phosphocholine and their acetyl derivatives is described. Three deuterium atoms were introduced at the terminal position of the 1-O-alkyl group by displacement of the p-toluensulfonyl group from 1-O-alkyl-15'-p-toluensulfonate and 1-O-alkyl-17'-p-toluensulfonate with [2H3]-methylmagnesium iodide. The 1-O-alkyl-17'-p-toluensulfonate was obtained by reaction of the 1-O-alkyl-15'-p-toluensulfonate with allylmagnesium bromide, followed by reductive ozonolysis and treatment with p-toluene-sulfonyl chloride. The hydroxyl group at C-2 was protected by a benzyl group and removed at a late stage in the synthesis. This provided the corresponding lyso-derivatives or allowed preparation of racemic PAF by subsequent acetylation of the free hydroxy group. The phosphocholine moiety was introduced at glycerol C-3 by reaction with bromoethyldichlorophosphate and trimethylamine. The synthetic compounds were analyzed by FAB/MS and GC/NICIMS. They were shown to contain less than 0.6% protium impurity

Synthesis of the Galactosyl Derivative of Gluconic Acid With the Transglycosylation Activity of β-Galactosidase

Directory of Open Access Journals (Sweden)

Aleksandra Wojciechowska

2017-01-01

Full Text Available Bionic acids are bioactive compounds demonstrating numerous interesting properties. They are widely produced by chemical or enzymatic oxidation of disaccharides. This paper focuses on the galactosyl derivative of gluconic acid as a result of a new method of bionic acid synthesis which utilises the transglycosylation properties of β-galactosidase and introduces lactose as a substrate. Products obtained in such a process are characterised by different structures (and, potentially, properties than those resulting from traditional oxidation of disaccharides. The aim of this study is to determine the effect of selected parameters (concentration and ratio of substrates, dose of the enzyme, time, pH, presence of salts on the course of the reaction carried out with the enzymatic preparation Lactozym, containing β-galactosidase from Kluyveromyces lactis. Research has shown that increased dry matter content in the baseline solution (up to 50 %, by mass per volume and an addition of NaCl contribute to higher yield. On the other hand, reduced content of the derivative is a result of increased pH from 7.0 to 9.0 and an addition of magnesium and manganese salts. Moreover, exceeding the β-galactosidase dose over approx. 35 000 U per 100 g of lactose also leads to reduced yield of the process. The most favourable molar ratio of sodium gluconate to lactose is 2.225:0.675. Depending on the conditions of the synthesis, the product concentration ranged between 17.3 and 118.3 g/L of the reaction mixture, which corresponded to the mass fraction of 6.64–23.7 % of dry matter. The data obtained as a result of the present study may be useful for designing an industrial process.

Constrained dansyl derivatives reveal bacterial specificity of highly conserved thymidylate synthases.

Science.gov (United States)

Calò, Sanuele; Tondi, Donatella; Ferrari, Stefania; Venturelli, Alberto; Ghelli, Stefano; Costi, Maria Paola

2008-03-25

The elucidation of the structural/functional specificities of highly conserved enzymes remains a challenging area of investigation, and enzymes involved in cellular replication are important targets for functional studies and drug discovery. Thymidylate synthase (TS, ThyA) governs the synthesis of thymidylate for use in DNA synthesis. The present study focused on Lactobacillus casei TS (LcTS) and Escherichia coli TS (EcTS), which exhibit 50 % sequence identity and strong folding similarity. We have successfully designed and validated a chemical model in which linear, but not constrained, dansyl derivatives specifically complement the LcTS active site. Conversely, chemically constrained dansyl derivatives showed up to 1000-fold improved affinity for EcTS relative to the inhibitory activity of linear derivatives. This study demonstrates that the accurate design of small ligands can uncover functional features of highly conserved enzymes.

Synthesis of New 3-(2-Chloroquinolin-3-yl)-5-Phenylisoxazole Derivatives via Click-Chemistry Approach

International Nuclear Information System (INIS)

Fernández-Galleguillos, Carlos; Saavedra, Luis A.; Gutierrez, Margarita

2014-01-01

Herein, we report the synthesis of new substituted 3-(2-chloroquinolin-3-yl)-5-phenylisoxazole (3a-j) by click chemistry in good to moderate yields. This approach is based on the regioselective copper(I)-catalyzed cycloaddition between different nitrile oxides derived from 2-chloroquinoline- 3-carbaldehyde (2a-j) and phenylacetylene. Finally these derivatives were screened for their antibacterial evaluation in vitro against three Gram-negative clinical bacteria: Escherichia coli, Pseudomonas aeruginosa and Acinetobacter baumannii using standard methods. (author)

Synthesis of New 3-(2-Chloroquinolin-3-yl)-5-Phenylisoxazole Derivatives via Click-Chemistry Approach

Energy Technology Data Exchange (ETDEWEB)

Fernandez-Galleguillos, Carlos; Saavedra, Luis A.; Gutierrez, Margarita [Laboratorio de Sintesis Organica, Instituto de Quimica de Recursos Naturales, Universidad de Talca (Chile)

2014-02-15

Herein, we report the synthesis of new substituted 3-(2-chloroquinolin-3-yl)-5-phenylisoxazole (3a-j) by click chemistry in good to moderate yields. This approach is based on the regioselective copper(I)-catalyzed cycloaddition between different nitrile oxides derived from 2-chloroquinoline- 3-carbaldehyde (2a-j) and phenylacetylene. Finally these derivatives were screened for their antibacterial evaluation in vitro against three Gram-negative clinical bacteria: Escherichia coli, Pseudomonas aeruginosa and Acinetobacter baumannii using standard methods. (author)

Design, Synthesis and Evaluation of 3-(2-Aminoheterocycle-4-benzyloxyphenylbenzamide Derivatives as BACE-1 Inhibitors

Directory of Open Access Journals (Sweden)

Lushan Yu

2013-03-01

Full Text Available Three series of 3-(2-aminoheterocycle-4-benzyloxyphenylbenzamide derivatives, 2-aminooxazoles, 2-aminothiazoles, and 2-amino-6H-1,3,4-thiadizines were designed, synthesized and evaluated as β-secretase (BACE-1 inhibitors. Preliminary structure-activity relationships revealed that the existence of a 2-amino-6H-1,3,4-thiadizine moiety and α-naphthyl group were favorable for BACE-1 inhibition. Among the synthesized compounds, 5e exhibited the most potent BACE-1 inhibitory activity, with an IC50 value of 9.9 μΜ and it exhibited high brain uptake potential in Madin-Darby anine kidney cell lines (MDCK and a Madin-Darby canine kidney-multidrug resistance 1 (MDCK-MDR1 model.

Design, synthesis and evaluation of 3-(2-aminoheterocycle)-4-benzyloxyphenylbenzamide derivatives as BACE-1 inhibitors.

Science.gov (United States)

Shangguan, Shihao; Wang, Fei; Liao, Yong; Yu, Haiping; Li, Jia; Huang, Wenhai; Hu, Haihong; Yu, Lushan; Hu, Yongzhou; Sheng, Rong

2013-03-20

Three series of 3-(2-aminoheterocycle)-4-benzyloxyphenylbenzamide derivatives, 2-aminooxazoles, 2-aminothiazoles, and 2-amino-6H-1,3,4-thiadizines were designed, synthesized and evaluated as β-secretase (BACE-1) inhibitors. Preliminary structure-activity relationships revealed that the existence of a 2-amino-6H-1,3,4-thiadizine moiety and α-naphthyl group were favorable for BACE-1 inhibition. Among the synthesized compounds, 5e exhibited the most potent BACE-1 inhibitory activity, with an IC50 value of 9.9 μΜ and it exhibited high brain uptake potential in Madin-Darby anine kidney cell lines (MDCK) and a Madin-Darby canine kidney-multidrug resistance 1 (MDCK-MDR1) model.

Keratinocyte-derived laminin-332 protein promotes melanin synthesis via regulation of tyrosine uptake.

Science.gov (United States)

Chung, Heesung; Jung, Hyejung; Lee, Jung-Hyun; Oh, Hye Yun; Kim, Ok Bin; Han, Inn-Oc; Oh, Eok-Soo

2014-08-01

Melanocytes, which produce the pigment melanin, are known to be closely regulated by neighboring keratinocytes. However, how keratinocytes regulate melanin production is unclear. Here we report that melanin production in melanoma cells (B16F10 and MNT-1) was increased markedly on a keratinocyte-derived extracellular matrix compared with a melanoma cell-derived extracellular matrix. siRNA-mediated reduction of keratinocyte-derived laminin-332 expression decreased melanin synthesis in melanoma cells, and laminin-332, but not fibronectin, enhanced melanin content and α-melanocyte-stimulating hormone-regulated melanin production in melanoma cells. Similar effects were observed in human melanocytes. Interestingly, however, laminin-332 did not affect the expression or activity of tyrosinase. Instead, laminin-332 promoted the uptake of extracellular tyrosine and, subsequently, increased intracellular levels of tyrosine in both melanocytes and melanoma cells. Taken together, these data strongly suggest that keratinocyte-derived laminin-332 contributes to melanin production by regulating tyrosine uptake. © 2014 by The American Society for Biochemistry and Molecular Biology, Inc.

Stereoselective synthesis, X-ray analysis, computational studies and biological evaluation of new thiazole derivatives as potential anticancer agents.

Science.gov (United States)

Mabkhot, Yahia N; Alharbi, Mohammed M; Al-Showiman, Salim S; Ghabbour, Hazem A; Kheder, Nabila A; Soliman, Saied M; Frey, Wolfgang

2018-05-11

The synthesis of new thiazole derivatives is very important because of their diverse biological activities. Also , many drugs containing thiazole ring in their skeletons are available in the market such as Abafungin, Acotiamide, Alagebrium, Amiphenazole, Brecanavir, Carumonam, Cefepime, and Cefmatilen. Ethyl cyanoacetate reacted with phenylisothiocyanate, chloroacetone, in two different basic mediums to afford the thiazole derivative 6, which reacted with dimethylformamide- dimethyl acetal in the presence of DMF to afford the unexpected thiazole derivative 11. The structures of the thiazoles 6 and 11 were optimized using B3LYP/6-31G(d,p) method. The experimentally and theoretically geometric parameters agreed very well. Also, the natural charges at the different atomic sites were predicted. HOMO and LUMO demands were discussed. The anticancer activity of the prepared compounds was evaluated and showed moderate activity. Synthesis of novel thiazole derivatives was done. The structure was established using X-ray and spectral analysis. Optimized molecular structures at the B3LYP/6-31G(d,p) level were investigated. Thiazole derivative 11 has more electropositive S-atom than thiazole 6. The HOMO-LUMO energy gap is lower in the former compared to the latter. The synthesized compounds showed moderate anticancer activity.

Enabling Lean Design Through Computer Aided Synthesis: The Injection Moulding Cooling Case

NARCIS (Netherlands)

Jauregui Becker, Juan Manuel; Wits, Wessel Willems

2015-01-01

This paper explores the application of Computer Aided Synthesis (CAS) to support the implementation of Set-Based Concurrent Engineering (SBCE) and Just In Time Decision Making (JIT-DM), which are considered as two of the cornerstones of the Lean Design method. Computer Aided Synthesis refers to a

Synthesis, selective pH-sensing activity and logic behavior of highly water-soluble 1,8-naphthalimide and dihydroimidazonaphthalimide derivatives

Energy Technology Data Exchange (ETDEWEB)

Georgiev, Nikolai I.; Dimov, Stefan M. [Department of Organic Synthesis, University of Chemical Technology and Metallurgy, 8 Kliment Ohridsky Street, 1756 Sofia (Bulgaria); Asiri, Abdullah M. [Chemistry Department, Faculty of Sciences, King Abdulaziz University, P.O. Box 80203, Jeddah 21589 (Saudi Arabia); Center of Excellence for Advanced Materials Research (CEAMR), King Abdulaziz University, P.O. Box 80203, Jeddah 21589 (Saudi Arabia); Alamry, Khalid A.; Obaid, Abdullah Y. [Chemistry Department, Faculty of Sciences, King Abdulaziz University, P.O. Box 80203, Jeddah 21589 (Saudi Arabia); Bojinov, Vladimir B., E-mail: vlbojin@uctm.edu [Department of Organic Synthesis, University of Chemical Technology and Metallurgy, 8 Kliment Ohridsky Street, 1756 Sofia (Bulgaria); Chemistry Department, Faculty of Sciences, King Abdulaziz University, P.O. Box 80203, Jeddah 21589 (Saudi Arabia)

2014-05-01

This paper reports on the design, synthesis and fluorescence pH-sensing activity of a novel highly water-soluble 1,8-naphthalimide and its 9,10-dihydro-7H-imidazo[1,2-b]benz[d,e]isoqionolin-7-one derivative. The changes in the photophysical properties of the compounds as a function of pH were investigated in 100% aqueous medium. The 1,8-naphthalimide dye manifests “off–on” pH sensing properties based on photoinduced electron transfer, while its condensed heterocyclic derivative revealed ratiometric “off–on–off” fluorescence pH probe activity. Due to the two different “off”-states the dihydroimidazonaphthalimide derivative is able to execute the logical functions INH and XNOR and as such, to act as a magnitude digital comparator. The synthesized compounds show excellent selectivity toward protons over the representative transition metal ions (Co{sup 2+}, Cu{sup 2+}, Fe{sup 3+}, Ni{sup 2+}, Cd{sup 2+}, Pb{sup 2+}, Zn{sup 2+}, Hg{sup 2+} and Ag{sup +}) is commonly used buffer solutions. The high water solubility and excellent pH selectivity of both probes as well as the ratiometric pH sensitivity of dihydroimidazonaphthalimide derivative may be beneficially for monitoring pH variations in complex samples. - Highlights: • Two novel highly water-soluble fluorescent dihydroimidazonaphthalimide and 1,8-naphthalimide derivatives are synthesized. • Compounds are designed as fluorescent “off–on” and “off–on–off” molecular pH probes based on PET and ICT. • Probes manifest selective response to protons over representative transition metal ions in 100% aqueous medium. • Logic functions INH and XNOR are achieved for dihydroimidazonaphthalimide derivative. • A combinatorial logic circuit (magnitude digital comparator) is demonstrated.

Olefin cross metathesis based de novo synthesis of a partially protected L-amicetose and a fully protected L-cinerulose derivative

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Bernd Schmidt

2014-05-01

Full Text Available Cross metathesis of a lactate derived allylic alcohol and acrolein is the entry point to a de novo synthesis of 4-benzoate protected L-amicetose and a cinerulose derivative protected at C5 and C1.

Synthesis and enhanced neuroprotective activity of C60-based ebselen derivatives

Energy Technology Data Exchange (ETDEWEB)

Liu, X.-F. [Huazhong Univ. of Science and Technology, Dept. of Chemistry, Wuhan (China); Hubei Univ., Ministry of Education Key Lab. for the Synthesis and Application of Organic Functional Molecules, Wuhan (China); Guan, W.-C. [Huazhong Univ. of Science and Technology, Dept. of Chemistry, Wuhan (China)], E-mail: wcguan04@yahoo.com.cn; Ke, W.-S. [Hubei Univ., College of Life Science, Wuhan (China)

2007-03-15

A C{sub 60}-based ebselen derivative 4 was synthesized through the cycloaddition of C{sub 60} with the azide (3) containing the ebselen component. It was obtained in a four-step synthesis starting from 2-(chloroseleno)benzoyl chloride and 2-(2-aminoethoxy)ethanol in 53% yield (based on consumed C{sub 60}). Its structure was characterized by {sup 1}H NMR, {sup 13}C NMR, IR, UV, and FAB-MS. To verify that the C{sub 60}-based ebselen derivative 4 had enhanced antioxidative and neuroprotective activity, the C{sub 60} derivative 5 and the ebselen derivative 6 were selected to treat cortical neuronal cells using the same procedures as with the C{sub 60}-based ebselen derivative 4. The cellular viability of different derivative treatment groups was estimated by LDH leakage assay and MTT assay. At the same final concentration (30 {mu}mol/L), the results showed that the antioxidative and protective potencies of the C{sub 60}-based ebselen derivative 4 (MTT (OD) 0.340 {+-} 0.035, LDH release (UL{sup -1}) 4.80 {+-} 0.16) against H{sub 2}O{sub 2}-mediated neuronal injury have an advantage over those of C{sub 60} derivative 5 (MTT (OD) 0.297 {+-} 0.036, LDH release (UL{sup -1}) 5.37 {+-} 0.31) and ebselen derivative 6 (MTT (OD) 0.267 {+-} 0.027, LDH release (UL{sup -1}) 5.85 {+-} 0.26). Correspondingly, the GPX activity of 4 (1.62 U/{mu}mol) was higher than that of 5 (0.77 U/{mu}mol) and 6 (1.24 U/{mu}mol). These findings demonstrate that the incorporation of two components with similar biological activity (C{sub 60} component and ebselen component) may be a desirable way of obtaining a new and more biologically effective C{sub 60}-based compound. (author)

Synthesis and enhanced neuroprotective activity of C60-based ebselen derivatives

International Nuclear Information System (INIS)

Liu, X.-F.; Guan, W.-C.; Ke, W.-S.

2007-01-01

A C 60 -based ebselen derivative 4 was synthesized through the cycloaddition of C 60 with the azide (3) containing the ebselen component. It was obtained in a four-step synthesis starting from 2-(chloroseleno)benzoyl chloride and 2-(2-aminoethoxy)ethanol in 53% yield (based on consumed C 60 ). Its structure was characterized by 1 H NMR, 13 C NMR, IR, UV, and FAB-MS. To verify that the C 60 -based ebselen derivative 4 had enhanced antioxidative and neuroprotective activity, the C 60 derivative 5 and the ebselen derivative 6 were selected to treat cortical neuronal cells using the same procedures as with the C 60 -based ebselen derivative 4. The cellular viability of different derivative treatment groups was estimated by LDH leakage assay and MTT assay. At the same final concentration (30 μmol/L), the results showed that the antioxidative and protective potencies of the C 60 -based ebselen derivative 4 (MTT (OD) 0.340 ± 0.035, LDH release (UL -1 ) 4.80 ± 0.16) against H 2 O 2 -mediated neuronal injury have an advantage over those of C 60 derivative 5 (MTT (OD) 0.297 ± 0.036, LDH release (UL -1 ) 5.37 ± 0.31) and ebselen derivative 6 (MTT (OD) 0.267 ± 0.027, LDH release (UL -1 ) 5.85 ± 0.26). Correspondingly, the GPX activity of 4 (1.62 U/μmol) was higher than that of 5 (0.77 U/μmol) and 6 (1.24 U/μmol). These findings demonstrate that the incorporation of two components with similar biological activity (C 60 component and ebselen component) may be a desirable way of obtaining a new and more biologically effective C 60 -based compound. (author)

Stellar population synthesis

International Nuclear Information System (INIS)

Pickles, A.J.

1989-01-01

The techniques used to derive astrophysically useful information from observations of the integrated light of composite stellar systems are briefly reviewed. A synthesis technique, designed to separate and describe on a standard system the competing effects of age and metallicity variations is introduced, and illustrated by its application to the study of the history of star formation in bright elliptical galaxies in clusters. (author)

Ultrasound-Promoted Greener Synthesis of Novel Trifurcate 3-Substituted-chroman-2,4-dione Derivatives and Their Drug-Likeness Evaluation

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Yu Xue

2012-11-01

Full Text Available An efficient and convenient approach for one-pot synthesis of 3-substituted chroman-2,4-diones via a three-component reaction of aromatic aldehydes, 4-hydroxy- coumarins and diverse pyrazolone derivatives was described. The combinatorial synthesis for this methodology was achieved by applying ultrasound irradiation in the absence of activator while making use of water as green solvent. Additionally, novel chroman-2,4-dione derivatives attached to an edaravone moiety represent an exploitable source of brand new anticancer agents. In comparison with conventional methods, experimental simplicity, good functional group tolerance, excellent yields, short routine, and atom efficiency are prominent features of this sonocatalyzed procedure.

Synthesis of New Imidazolidine and Tetrahydropyrimidine Derivatives

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Hamid Beyzaei

2014-01-01

Full Text Available Synthesis of new imidazolidine and tetrahydropyrimidine derivatives 3a, b and 4a–c as cyclic 1,3-diamines under two reaction conditions (A and B is described. Under reaction conditions-A, a suspension of (E-2-cyano-2-(oxazolidin-2-ylideneethanethioamide 1 (1 eq. and diaminoalkanes 2a–e (2 eq. in absolute ethanol is heated under reflux for 16–22 h to afford 3a, b and 4a–c. Alternatively, under reaction conditions-B, a solution of thioamide 1 (1 eq. in diaminoalkanes 2a–e (3 eq. is stirred under solvent-free conditions at room temperature for 3 days to give desired products. Reaction conditions-A for having higher yields, shorter reaction times, and required less diamines is more effective than reaction conditions-B. Oxazolidine ring opening is observed by reacting compound 1 with all of the diamines 2a–e, but the thioamide group only reacts with nonbulky diamines 2a, b. The chemical structures of novel compounds were confirmed by 1H NMR, 13C NMR, elemental analysis, and FT-IR spectrometry.

Promising applications in drug delivery systems of a novel β-cyclodextrin derivative obtained by green synthesis.

Science.gov (United States)

García, Agustina; Leonardi, Darío; Lamas, María C

2016-01-15

An efficient and green method has been developed for the synthesis of succinyl-β-cyclodextrin in aqueous media obtaining very good yield. Acidic groups have been introduced in the synthesized carrier molecule to improve the guest-host affinity. To evaluate the suitability of the novel excipient focused to develop oral dosage forms, albendazole, a BSC class II compound, was chosen as a model drug. The β-cyclodextrin derivative and the inclusion complex were thoroughly characterized in solution and solid state by phase solubility studies, FT-IR spectroscopy, SEM, XRD, ESI-MS, DSC, 1D (1)H NMR, 1D (13)C NMR, selective 1D TOCSY, 2D COSY, 2D HSQC, 2D HMBC and ROESY NMR spectroscopy. Phase solubility studies indicated that both of them β-cyclodextrin and succinyl-β-cyclodextrin formed 1:1 inclusion complexes with albendazole, and the stability constants were 68M(-1) (β-cyclodextrin), 437M(-1) (succinyl-β-cyclodextrin), respectively. Water solubility and dissolution rate of albendazole were significantly improved in complex forms. Thus, the succinyl-β-cyclodextrin derivative could be a promising excipient to design oral dosage forms. Copyright © 2015 Elsevier Ltd. All rights reserved.

N-terminally truncated GADD34 proteins are convenient translation enhancers in a human cell-derived in vitro protein synthesis system.

Science.gov (United States)

Mikami, Satoshi; Kobayashi, Tominari; Machida, Kodai; Masutani, Mamiko; Yokoyama, Shigeyuki; Imataka, Hiroaki

2010-07-01

Human cell-derived in vitro protein synthesis systems are useful for the production of recombinant proteins. Productivity can be increased by supplementation with GADD34, a protein that is difficult to express in and purify from E. coli. Deletion of the N-terminal 120 or 240 amino acids of GADD34 improves recovery of this protein from E. coli without compromising its ability to boost protein synthesis in an in vitro protein synthesis system. The use of N-terminally truncated GADD34 proteins in place of full-length GADD34 should improve the utility of human cell-based cell-free protein synthesis systems.

Synthesis of N-methyl-N-formyltyramine, a new {beta}-phenethylamide derivative isolated from Cyathobasis fruticulosa (Bunge) aellen

Energy Technology Data Exchange (ETDEWEB)

Larghi, Enrique L.; Kaufman, Teodoro S. [Universidad Nacional de Rosario, Rosario (Argentina). Instituto de Quimica Organica de Sintesis (IQUIOS); Universidad Nacional de Rosario, Rosario (Argentina). Facultad de Ciencias Bioquimicas y Farmaceuticas; E-mail: tkaufman@fbioyf.unr.edu.ar

2006-05-15

The synthesis of N-methyl-N-formyltyramine, a novel {beta}-phenethylamide derivative isolated from Cyathobasis fructiculosa (Bunge) Aellen, is reported. The natural product was prepared in six steps and good overall yield from 4-hydroxybenzaldehyde. (author)

Ultrasound-Promoted One-Pot, Four-Component Synthesis of Pyridin-2(1H-One Derivatives

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Jinming Yang

2013-11-01

Full Text Available An efficient one-pot synthesis of 1,6-diamino-2-oxo-1,2,3,4-tetrahydro- pyridine-3,5-dicarbonitrile derivatives by four-component piperidine-catalyzed reactions of a ketone, malononitrile, ethyl cyanoacetate and hydrazine hydrate under ultrasound irradiation is described. This method provides several advantages such as shorter reaction times, excellent yields, and a simple workup procedure.

Effect of structural promoters on Fe-based Fischer-Tropsch synthesis of biomass derived syngas

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Pratibha Sharma; Thomas Elder; Leslie H. Groom; James J. Spivey

2014-01-01

Biomass gasification and subsequent conversion of this syngas to liquid hydrocarbons using Fischer–Tropsch (F–T) synthesis is a promising source of hydrocarbon fuels. However, biomass-derived syngas is different from syngas obtained from other sources such as steam reforming of methane. Specifically the H2/CO ratio is less than 1/1 and the CO

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

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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.

Design, synthesis, characterization and computational docking studies of novel sulfonamide derivatives.

Science.gov (United States)

Saleem, Hira; Maryam, Arooma; Bokhari, Saleem Ahmed; Ashiq, Ayesha; Rauf, Sadaf Abdul; Khalid, Rana Rehan; Qureshi, Fahim Ashraf; Siddiqi, Abdul Rauf

2018-01-01

This study reports three novel sulfonamide derivatives 4-Chloro-N-[(4-methylphenyl) sulphonyl]-N-propyl benzamide ( 1A ), N-(2-hydroxyphenyl)-4-methyl benzene sulfonamide ( 1B ) and 4-methyl-N-(2-nitrophenyl) benzene sulfonamide ( 1C ). The compounds were synthesised from starting material 4-methylbenzenesulfonyl chloride and their structure was studied through 1 H-NMR and 13 C-NMR spectra. Computational docking was performed to estimate their binding energy against bacterial p -amino benzoic acid (PABA) receptor, the dihydropteroate synthase (DHPS). The derivatives were tested in vitro for their antimicrobial activity against Gram+ and Gram- bacteria including E. coli, B. subtilis, B. licheniformis and B. linen. 1A was found active only against B. linen ; 1B was effective against E. coli, B. subtilis and B. linen whereas 1C showed activity against E. coli, B. licheniformis and B. linen . 1C showed maximum activity with minimum inhibitory concentration (MIC) of 50, 100 and 150 µg/mL against E. coli, B. licheniformis and B. linen respectively. 1C exhibited maximum affinity to DHPS with binding free energy of -8.1 kcal/mol. It enriched in the top 0.5 % of a library of 7663 compounds, ranked in order of their binding affinity against DHPS. 1C was followed by 1B which showed a moderate to low level MIC of 100, 250 and 150 µg/mL against E. coli, B. subtilis and B. linen respectively, whereas 1A showed a moderate level MIC of 100 µg/mL but only against B. linen . These derivatives may thus serve as potential anti-bacterial alternatives against resistant pathogens.

Design and synthesis of biotin analogues reversibly binding with streptavidin.

Science.gov (United States)

Yamamoto, Tomohiro; Aoki, Kiyoshi; Sugiyama, Akira; Doi, Hirofumi; Kodama, Tatsuhiko; Shimizu, Yohei; Kanai, Motomu

2015-04-01

Two new biotin analogues, biotin carbonate 5 and biotin carbamate 6, have been synthesized. These molecules were designed to reversibly bind with streptavidin by replacing the hydrogen-bond donor NH group(s) of biotin's cyclic urea moiety with oxygen. Biotin carbonate 5 was synthesized from L-arabinose (7), which furnishes the desired stereochemistry at the 3,4-cis-dihydroxy groups, in 11% overall yield (over 10 steps). Synthesis of biotin carbamate 6 was accomplished from L-cysteine-derived chiral aldehyde 33 in 11% overall yield (over 7 steps). Surface plasmon resonance analysis of water-soluble biotin carbonate analogue 46 and biotin carbamate analogue 47 revealed that KD values of these compounds for binding to streptavidin were 6.7×10(-6)  M and 1.7×10(-10)  M, respectively. These values were remarkably greater than that of biotin (KD =10(-15)  M), and thus indicate the importance of the nitrogen atoms for the strong binding between biotin and streptavidin. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Semi-synthesis and NMR spectral assignments of flavonoid and chalcone derivatives.

Science.gov (United States)

Kumar, Rohitesh; Lu, Yuting; Elliott, Alysha G; Kavanagh, Angela M; Cooper, Matthew A; Davis, Rohan A

2016-11-01

Previous investigations of the aerial parts of the Australian plant Eremophila microtheca and Syzygium tierneyanum resulted in the isolation of the antimicrobial flavonoid jaceosidin (4) and 2',6'-dihydroxy-4'-methoxy-3',5'-dimethyl chalcone (7), respectively. In this current study, compounds 4 and 7 were derivatized by acetylation, pivaloylation, and methylation reactions. The final products, 5,7,4'-triacetoxy jaceosidin (10), 5,7,4'-tripivaloyloxy jaceosidin (11), 5,7,4'-trimethoxy jaceosidin (12), 2',6'-diacetoxy-4'-methoxy-3',5'-dimethyl chalcone (13), 2'-hydroxy-4'-methoxy-6'-pivaloyloxy-3',5'-dimethyl chalcone (14), and 2'-hydroxy-4',6'-dimethoxy-3',5'-dimethyl chalcone (15) were all fully characterized by NMR and MS. Derivatives 10 and 13 have been previously reported but were only partially characterized. This is the first reported synthesis of 11 and 14. The natural products and their derivatives were evaluated for their antibacterial and antifungal properties, and the natural product, jaceosidin (4) and the acetylated derivative, 5,7,4'-triacetoxy jaceosidin (10), showed modest antibacterial activity (32-128 µg/ml) against Staphylococcus aureus strains. Copyright © 2016 John Wiley & Sons, Ltd. Copyright © 2016 John Wiley & Sons, Ltd.

Neuromuscular electrical stimulation prior to presleep protein feeding stimulates the use of protein-derived amino acids for overnight muscle protein synthesis.

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Dirks, Marlou L; Groen, Bart B L; Franssen, Rinske; van Kranenburg, Janneau; van Loon, Luc J C

2017-01-01

Short periods of muscle disuse result in substantial skeletal muscle atrophy. Recently, we showed that both neuromuscular electrical stimulation (NMES) as well as presleep dietary protein ingestion represent effective strategies to stimulate muscle protein synthesis rates. In this study, we test our hypothesis that NMES can augment the use of presleep protein-derived amino acids for overnight muscle protein synthesis in older men. Twenty healthy, older [69 ± 1 (SE) yr] men were subjected to 24 h of bed rest, starting at 8:00 AM. In the evening, volunteers were subjected to 70-min 1-legged NMES, while the other leg served as nonstimulated control (CON). Immediately following NMES, 40 g of intrinsically l-[1- 13 C]-phenylalanine labeled protein was ingested prior to sleep. Blood samples were taken throughout the night, and muscle biopsies were obtained from both legs in the evening and the following morning (8 h after protein ingestion) to assess dietary protein-derived l-[1- 13 C]-phenylalanine enrichments in myofibrillar protein. Plasma phenylalanine concentrations and plasma l-[1- 13 C]-phenylalanine enrichments increased significantly following protein ingestion and remained elevated for up to 6 h after protein ingestion (P protein-bound l-[1- 13 C]-phenylalanine enrichments (MPE) increased to a greater extent in the stimulated compared with the control leg (0.0344 ± 0.0019 vs. 0.0297 ± 0.0016 MPE, respectively; P protein-derived amino acids in the NMES compared with CON leg. In conclusion, application of NMES prior to presleep protein feeding stimulates the use of dietary protein-derived amino acids for overnight muscle protein synthesis in older men. Neuromuscular electrical stimulation (NMES) as well as presleep dietary protein ingestion represent effective strategies to stimulate muscle protein synthesis rates. Here we demonstrate that in older men after a day of bed rest, the application of NMES prior to presleep protein feeding stimulates the use of

Synthesis, characterization and biological activity of C6-Schiff bases derivatives of chitosan.

Science.gov (United States)

Xu, Ruibo; Aotegen, Bayaer; Zhong, Zhimei

2017-12-01

C 6 -Schiff bases derivatives of chitosan were synthesized for the first time. C 2 -amino groups and C 3 -hydroxy groups were firstly protected by CuSO 4 ·5H 2 O, and the C 6 -hydroxy was then transformed into aldehyde, which then reacted with anilines through nucleophilic addition to introduce the CN group at C 6 -position in chitosan chain. Finally, C 6 -Schiff bases derivatives of chitosan were got by the deprotection of C 2 -NH 2 with cation exchange resin. The structures and properties of the new synthesized products were characterized by Fourier transform infrared spectroscopy, 13 C NMR, SEM image, and elemental analysis. The antibacterial activities of derivatives were tested in the experiment, and the results showed that the prepared chitosan derivatives had significantly improved antibacterial activity toward Staphylococcus aureus and Escherichia coli. The Cytotoxicity test showed that the prepared chitosan derivatives had low Cytotoxicity, compared with chitosan and C 2 -benzaldehyde Schiff bases of chitosan. This paper allowed a new method for the synthesis of Schiff bases of chitosan, which was enlightening. Copyright © 2017 Elsevier B.V. All rights reserved.

Molecular design, synthesis and evaluation of chemical biology tools

NARCIS (Netherlands)

Hoogenboom, Jorin

2017-01-01

Chapter 1 provides a perspective of synthetic organic chemistry as a discipline involved in the design, synthesis and evaluation of complex molecules. The reader is introduced with a brief history of synthetic organic chemistry, all the while dealing with different aspects of

Inhibitors of HIV-protease from computational design. A history of theory and synthesis still to be fully appreciated.

Science.gov (United States)

Berti, Federico; Frecer, Vladimir; Miertus, Stanislav

2014-01-01

Despite the fact that HIV-Protease is an over 20 years old target, computational approaches to rational design of its inhibitors still have a great potential to stimulate the synthesis of new compounds and the discovery of new, potent derivatives, ever capable to overcome the problem of drug resistance. This review deals with successful examples of inhibitors identified by computational approaches, rather than by knowledge-based design. Such methodologies include the development of energy and scoring functions, docking protocols, statistical models, virtual combinatorial chemistry. Computations addressing drug resistance, and the development of related models as the substrate envelope hypothesis are also reviewed. In some cases, the identified structures required the development of synthetic approaches in order to obtain the desired target molecules; several examples are reported.

Visible light-photocatalysed carbazole synthesis via a formal (4+2) cycloaddition of indole-derived bromides and alkynes.

Science.gov (United States)

Yuan, Zhi-Guang; Wang, Qiang; Zheng, Ang; Zhang, Kai; Lu, Liang-Qiu; Tang, Zilong; Xiao, Wen-Jing

2016-04-14

We successfully developed an unprecedented route to carbazole synthesis through a visible light-photocatalysed formal (4+2) cycloaddition of indole-derived bromides and alkynes. This novel protocol features extremely mild conditions, a broad substrate scope and high reaction efficiency.

Design of group IIA secreted/synovial phospholipase A(2 inhibitors: an oxadiazolone derivative suppresses chondrocyte prostaglandin E(2 secretion.

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Jean-Edouard Ombetta

Full Text Available Group IIA secreted/synovial phospholipase A(2 (GIIAPLA(2 is an enzyme involved in the synthesis of eicosanoids such as prostaglandin E(2 (PGE(2, the main eicosanoid contributing to pain and inflammation in rheumatic diseases. We designed, by molecular modeling, 7 novel analogs of 3-{4-[5(indol-1-ylpentoxy]benzyl}-4H-1,2,4-oxadiazol-5-one, denoted C1, an inhibitor of the GIIAPLA(2 enzyme. We report the results of molecular dynamics studies of the complexes between these derivatives and GIIAPLA(2, along with their chemical synthesis and results from PLA(2 inhibition tests. Modeling predicted some derivatives to display greater GIIAPLA(2 affinities than did C1, and such predictions were confirmed by in vitro PLA(2 enzymatic tests. Compound C8, endowed with the most favorable energy balance, was shown experimentally to be the strongest GIIAPLA(2 inhibitor. Moreover, it displayed an anti-inflammatory activity on rabbit articular chondrocytes, as shown by its capacity to inhibit IL-1beta-stimulated PGE(2 secretion in these cells. Interestingly, it did not modify the COX-1 to COX-2 ratio. C8 is therefore a potential candidate for anti-inflammatory therapy in joints.

Synthesis of 2-phenyl- and 2,3-diphenyl-quinolin-4-carboxylic acid derivatives

International Nuclear Information System (INIS)

Elhadi, S. A.

2004-09-01

Quinolin derivatives are a group of compounds known to possess a wide range of biological activities. The chemistry of quinolines together with their corresponding aldehydes were dealt with in chapter one of this study. Special emphasis was given to the chemistry of benzaldehyde. Twenty five 2-phenyl- and 2,3-diphenyl-quinolin-4-carboxylic acid derivatives together with their corresponding intermediates were prepared in this work. Basically, the synthetic design of these compounds arise from the appropriate disconnections of the target 2-phenyl and 2,3-diphenyl-quinolin-4-carboxylic acids. The retro synthesis analysis of these compounds reveals pyruvic acid, aromatic amine and benzaldehyde or phenyl pyruvic acid, aromatic amine and benzaldehyde as possible logical precursors for 2-phenyl-and 2,3-diphenyl- quinoline-4-carboxylic acids respectively. The purity and identities of the synthesized compounds were elucidated through chromatographic and spectroscopic techniques. The compounds were heavily subjected to spectroscopic analysis (UV, IR, GC/MS, 1 H-and 13 C- NMR). The appropriate disconnections and the mechanisms of the corresponding reactions were given and discussed in chapter three. The spectral data were interpreted and correlated with the target structures. The prepared 2-phenyl- and 2,3-diphenyl-quinoline-4-carboxylic acid derivatives were screened for their antibacterial activity. The compounds were tested against the standard bacterial organisms B. subtilis, S. aureus, E. coli and P. vulgaris. Some of these compounds were devoid of antibacterial activity against S. aureus and P. vulgaris, while others showed moderate activity. All of the tested compounds showed an activity against B. subtilis and E. coli. 2,3-diphenyl -6-sulphanilamide-quinolin-4-carboxylic acid showed the highest activity against the four standard tested organisms.(Author)

Synthesis of 2-phenyl- and 2,3-diphenyl-quinolin-4-carboxylic acid derivatives

Energy Technology Data Exchange (ETDEWEB)

Elhadi, S A [Department of Chemistry, Faculty of Education, University of Khartoum, Khartoum (Sudan)

2004-09-01

Quinolin derivatives are a group of compounds known to possess a wide range of biological activities. The chemistry of quinolines together with their corresponding aldehydes were dealt with in chapter one of this study. Special emphasis was given to the chemistry of benzaldehyde. Twenty five 2-phenyl- and 2,3-diphenyl-quinolin-4-carboxylic acid derivatives together with their corresponding intermediates were prepared in this work. Basically, the synthetic design of these compounds arise from the appropriate disconnections of the target 2-phenyl and 2,3-diphenyl-quinolin-4-carboxylic acids. The retro synthesis analysis of these compounds reveals pyruvic acid, aromatic amine and benzaldehyde or phenyl pyruvic acid, aromatic amine and benzaldehyde as possible logical precursors for 2-phenyl-and 2,3-diphenyl- quinoline-4-carboxylic acids respectively. The purity and identities of the synthesized compounds were elucidated through chromatographic and spectroscopic techniques. The compounds were heavily subjected to spectroscopic analysis (UV, IR, GC/MS, {sup 1}H-and {sup 13}C- NMR). The appropriate disconnections and the mechanisms of the corresponding reactions were given and discussed in chapter three. The spectral data were interpreted and correlated with the target structures. The prepared 2-phenyl- and 2,3-diphenyl-quinoline-4-carboxylic acid derivatives were screened for their antibacterial activity. The compounds were tested against the standard bacterial organisms B. subtilis, S. aureus, E. coli and P. vulgaris. Some of these compounds were devoid of antibacterial activity against S. aureus and P. vulgaris, while others showed moderate activity. All of the tested compounds showed an activity against B. subtilis and E. coli. 2,3-diphenyl -6-sulphanilamide-quinolin-4-carboxylic acid showed the highest activity against the four standard tested organisms.(Author)

Nano-ZnO Catalyzed Multicomponent One-Pot Synthesis of Novel Spiro(indoline-pyranodioxine Derivatives

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Harshita Sachdeva

2014-01-01

Full Text Available A simple catalytic protocol for the synthesis of novel spiro[indoline-pyranodioxine] derivatives has been developed using ZnO nanoparticle as an efficient, green, and reusable catalyst. The derivatives are obtained in moderate to excellent yield by one-pot three-component reaction of an isatin, malononitrile/ethylcyanoacetate, and 2,2-dimethyl-1,3-dioxane-4,6-dione in absolute ethanol under conventional heating and microwave irradiation. The catalyst was recovered by filtration from the reaction mixture and reused during five consecutive runs without any apparent loss of activity for the same reaction. The mild reaction conditions and recyclability of the catalyst make it environmentally benign synthetic procedure.

Synthesis of new annulated pyrano[2,3-d]pyrimidine derivatives using organo catalyst (DABCO in aqueous media

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Ajmal R. Bhat

2017-01-01

Full Text Available A selective method for the synthesis of annulated pyrano[2,3-d]pyrimidines has been developed. It was shown that base catalysis is more efficient in this reaction, rather than acid catalysis as it is believed that 1,4-diazabicyclo[2.2.2]octane (DABCO is N-type base catalyst used for the synthesis of pyrano[2,3-d]pyramidine derivatives via one-pot three component condensation reactions of various aromatic aldehydes, active methylene compounds and barbituric acid in aqueous ethanol carried at normal temperature. The potential application of DABCO in organic synthesis increasing rapidly because of its reaction simplicity, less pollution, and minimum reaction time, high yields of the biological active products, uses less toxic solvents and low cost chemicals.

Comparison of Conventional and Microwave-assisted Synthesis of Benzimidazole Derivative from Citronellal in Kaffir lime oil (Citrus hystrix DC.)

Science.gov (United States)

Warsito, W.; Noorhamdani, A. S.; Suratmo; Dwi Sapri, R.; Alkaroma, D.; Azhar, A. Z.

2018-04-01

Simple method has been used for the synthesis of benzimidazole derivative from citronellal in kaffir lime oil under microwave irradiation. These compounds were synthesized also by conventional heating for comparison. In addtion, microwave-assited synthesis was also compared between using to dichloromethane and methanol solvents with variation of reaction time for 30 to 70 minutes and 4 to 12 h for conventional heating. The 2-citronellyl benzimidazole compound synthesized were characterised by FT-IR, GC-MS, 1H and 13C NMR spectroscopy. Comparison between conventional and microwave-assisted synthesis was done by comparing between correlation of reaction time and percentage yield. The time optimum of microwave-assisted and conventional synthesis using dichloromethane solvent respectively at 60 minutes (yield 19.23%) and 8 hours (yield 11.54%). In addition, microwave-assited synthesis increasing 157.81 times compared by conventional heating. While using methanol solvent tends to increase linearly however the percentage of yield only 0.77 times of synthesis using dichloromethane solvent.

Synthesis of carbon-11 labeled celecoxib derivatives as new candidate PET radioligands for imaging of inflammation

International Nuclear Information System (INIS)

Gao Mingzhang; Wang Min; Miller, Kathy D.; Hutchins, Gary D.; Zheng Qihuang

2009-01-01

Cyclooxygenase (prostaglandin endoperoxide synthase or COX) enzyme represents a particularly attractive target in inflammation processes for the development of both therapeutic agents and imaging agents. This study was designed to develop new radioligands for imaging of inflammation using the biomedical imaging technique positron emission tomography (PET). Carbon-11 labeled celecoxib derivatives, [ 11 C]methyl 2-(4-(5-p-tolyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)phenylsulfonamidooxy) acetate ([ 11 C]6e), [ 11 C]methyl 2-methyl-2-(4-(5-p-tolyl-3-(trifluoromethyl)-1H-pyrazol-1-yl) phenylsulfonamidooxy)propanoate ([ 11 C]6f), [ 11 C]methyl 2-(4-(5-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl) phenylsulfonamidooxy)acetate ([ 11 C]6g), and [ 11 C]methyl 2-methyl-2-(4-(5-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl) phenylsulfonamidooxy)propanoate ([ 11 C]6h), were prepared by O-[ 11 C]methylation of their corresponding precursors using [ 11 C]CH 3 OTf under basic condition and isolated by a simplified solid-phase extraction (SPE) method in 50-60% radiochemical yields based on [ 11 C]CO 2 and decay corrected to end of bombardment (EOB). The overall synthesis time from EOB was 15-20 min, the radiochemical purity was >99%, and the specific activity at end of synthesis (EOS) was 111-185 GBq/μmol.

Synthesis and Characterization of New Polyamides from 1,2-Bis hydrazine Derivatives

International Nuclear Information System (INIS)

Salaha, A.; Abdel-Bary, E.M.; Kandilea, N.G.

2005-01-01

Preparation of polyamides having different chemical structures allows obtaining new materials with different mechanical and physical properties. The difference in the chemical structure depends mainly on the starting reactants used in condensation polymerization of polyamides. In this paper the synthesis of new polyamides based on the condensation polymerization of 1,2- Bis(3-carboxyacryloyl or carboxybenzoyl) hydrazine derivatives and various diamines has been described. The polymers obtained were characterized using spectroscopic and X-ray analysis. Besides thermal stability and electrical conductivity have been evaluated and correlated with the chemical structure of the polyamides obtained

Integrated Business and Engineering Framework for Synthesis and Design of Enterprise-Wide Processing Networks

DEFF Research Database (Denmark)

Quaglia, Alberto; Sarup, Bent; Sin, Gürkan

2012-01-01

The synthesis and design of processing networks is a complex and multidisciplinary problem, which involves many strategic and tactical decisions at business (considering financial criteria, market competition, supply chain network, etc) and engineering levels (considering synthesis, design...... and optimisation of production technology, R&D, etc), all of which have a deep impact on the profitability of processing industries. In this study, an integrated business and engineering framework for synthesis and design of processing networks is presented. The framework employs a systematic approach to manage...... the complexity while solving simultaneously both the business and the engineering aspects of problems, allowing at the same time, comparison of a large number of alternatives at their optimal points. The results identify the optimal raw material, the product portfolio and select the process technology...

Design, Synthesis and Optoelectronic Properties of Unsymmetrical Oxadiazole Based Indene Substituted Derivatives as Deep Blue Fluoroscent Materials.

Science.gov (United States)

Belavagi, Ningaraddi S; Deshapande, Narahari; Pujar, G H; Wari, M N; Inamdar, S R; Khazi, Imtiyaz Ahmed M

2015-09-01

A series of novel unsymmetrically substituted indene-oxadiazole derivatives (3a-f) have been designed and synthesized by employing palladium catalysed Suzuki cross coupling reaction in high yields. The structural integrity of all the novel compounds was established by (1)H, (13)C NMR and LC/MS analysis. These compounds are amorphous in nature and are remarkably stable to long term storage under ambient conditions. The optoelectronic properties have been studied in detail using UV-Vis absorption and Fluorescence spectroscopy. All compounds emit intense blue to green-blue fluoroscence with high quantum yields. Time resolved measurments have shown life times in the range of 1.28 to 4.51 ns. The density functional theory (DFT) calculations were carried out for all the molecules to understand their structure-property relationships. Effect of concentration studies has been carried out in different concentrations for both absorption and emission properties and from this we have identified the optimized fluoroscence concentrations for all these compounds. The indene substituted anthracene-oxadiazole derivative (3f) showed significant red shift (λmax (emi) = 490 nm) and emits intense green-blue fluoroscence with largest stokes shift of 145 nm. This compound also exhibited highest fluoroscence life time (τ) of 4.51 ns, which is very close to the standard dye coumarin-540A (4.63 ns) and better than fluorescein-548 (4.10 ns). The results demonstrated that the novel unsymmetrical indene-substituted oxadiazole derivatives could play important role in organic optoelectronic applications, such as organic light-emitting diodes (OLEDs) or as models for investigating the fluorescent structure-property relationship of the indene-functionalized oxadiazole derivatives.

Quantum Chemical and Experimental Studies on the Mechanism of Alkylation of β-Dicarbonyl Compounds. The Synthesis of Five and Six Membered Heterocyclic Spiro Derivatives

Directory of Open Access Journals (Sweden)

Ali Hüseyinli

2004-11-01

Full Text Available The alkylation of β-dicarbonyl compounds in a K2CO3/DMSO system wasfound to afford O- and C-alkylated derivatives, depending on the type of the β-dicarbonylcompound involved. The alkyl derivatives obtained were used in the synthesis of some newspiro barbituric acid derivatives. Quantum chemical calculations were carried out toelucidate the reaction mechanisms for some typical synthesis.

Synthesis of quinoxaline 1,4-di-n-oxide derivatives on solid support using room temperature and microwave-assisted solvent-free procedures

International Nuclear Information System (INIS)

Gomez-Caro, Lilia C.; Sanchez-Sanchez, Mario; Bocanegra-Garcia, Virgilio; Rivera, Gildardo; Monge, Antonio

2011-01-01

We describe the synthesis of 12 new ethyl and methyl quinoxaline-7-carboxylate 1,4-di-N-oxide derivatives on solid supports with room temperature and microwave-assisted solvent-free procedures. Results show that solid supports have good catalytic activity in the formation of quinoxaline 1,4-di-N-oxide derivatives. We found that florisil and montmorillonite KSF and K10 could be used as new, easily available, inexpensive alternatives of catalysts. Additionally, room temperature and microwave-irradiation solvent-free synthesis was more efficient than a conventional procedure (Beirut reaction), reducing reaction time and increasing yield. (author)

Synthesis of quinoxaline 1,4-di-n-oxide derivatives on solid support using room temperature and microwave-assisted solvent-free procedures

Energy Technology Data Exchange (ETDEWEB)

Gomez-Caro, Lilia C.; Sanchez-Sanchez, Mario; Bocanegra-Garcia, Virgilio; Rivera, Gildardo [Universidad Autonoma de Tamaulipas, Reynosa (Mexico). Dept. de Farmacia y Quimica Medicinal; Monge, Antonio [Universidad de Navarra, Pamplona (Spain). Centro de Investigacion en Farmacobiologia Aplicada. Unidad de Investigacion y Desarrollo de Medicamentos

2011-07-01

We describe the synthesis of 12 new ethyl and methyl quinoxaline-7-carboxylate 1,4-di-N-oxide derivatives on solid supports with room temperature and microwave-assisted solvent-free procedures. Results show that solid supports have good catalytic activity in the formation of quinoxaline 1,4-di-N-oxide derivatives. We found that florisil and montmorillonite KSF and K10 could be used as new, easily available, inexpensive alternatives of catalysts. Additionally, room temperature and microwave-irradiation solvent-free synthesis was more efficient than a conventional procedure (Beirut reaction), reducing reaction time and increasing yield. (author)

Chiral thiazoline and thiazole building blocks for the synthesis of peptide-derived natural products.

Science.gov (United States)

Just-Baringo, Xavier; Albericio, Fernando; Alvarez, Mercedes

2014-01-01

Thiazoline and thiazole heterocycles are privileged motifs found in numerous peptide-derived natural products of biological interest. During the last decades, the synthesis of optically pure building blocks has been addressed by numerous groups, which have developed a plethora of strategies to that end. Efficient and reliable methodologies that are compatible with the intricate and capricious architectures of natural products are a must to further develop their science. Structure confirmation, structure-activity relationship studies and industrial production are fields of paramount importance that require these robust methodologies in order to successfully bring natural products into the clinic. Today's chemist toolbox is assorted with many powerful methods for chiral thiazoline and thiazole synthesis. Ranging from biomimetic approaches to stereoselective alkylations, one is likely to find a suitable method for their needs.

Controller Synthesis using Qualitative Models and Constraints

OpenAIRE

Ramamoorthy, Subramanian; Kuipers, Benjamin J

2004-01-01

Many engineering systems require the synthesis of global behaviors in nonlinear dynamical systems. Multiple model approaches to control design make it possible to synthesize robust and optimal versions of such global behaviors. We propose a methodology called Qualitative Heterogeneous Control that enables this type of control design. This methodology is based on a separation of concerns between qualitative correctness and quantitative optimization. Qualitative sufficient conditions are derive...

Synthesis method for using in the design of an electron gun for gyrotion

International Nuclear Information System (INIS)

Silva, C.A.B.

1987-09-01

In this work a synthesis method is applied to the design of an electron gun for a 94GHz gyrotron. Using the synthesis method, it is found the shape of the electrodes compatible with the laminar flow which minimizes the action of space change on the electron velocity dispersion. A sistematic procedure is presented to fuid the parameters of the synthesis method which, in turn, are closely related to the characteristics of the aptoclechonic system. (author) [pt

Docking studies on a new human immunodeficiency virus integrase-Mg-DNA complex: phenyl ring exploration and synthesis of 1H-benzylindole derivatives through fluorine substitutions.

Science.gov (United States)

Ferro, Stefania; De Luca, Laura; Barreca, Maria Letizia; Iraci, Nunzio; De Grazia, Sara; Christ, Frauke; Witvrouw, Myriam; Debyser, Zeger; Chimirri, Alba

2009-01-22

A new model of HIV-1 integrase-Mg-DNA complex that is useful for docking experiments has been built. It was used to study the binding mode of integrase strand transfer inhibitor 1 (CHI-1043) and other fluorine analogues. Molecular modeling results prompted us to synthesize the designed derivatives which showed potent enzymatic inhibition at nanomolar concentration, high antiviral activity, and low toxicity. Microwave assisted organic synthesis (MAOS) was employed in several steps of the synthetic pathway, thus reducing reaction times and improving yields.

Synthesis and characterization of new polyamides derived from alanine and valine derivatives

Directory of Open Access Journals (Sweden)

El-Faham Ayman

2012-11-01

Full Text Available Abstract Background Many efforts have been recently devoted to design, investigate and synthesize biocompatible, biodegradable polymers for applications in medicine for either the fabrication of biodegradable devices or as drug delivery systems. Many of them consist of condensation of polymers having incorporated peptide linkages susceptible to enzymatic cleavage. Polyamides (PAs containing α-amino acid residues such as L-leucine, L-alanine and L-phenylalanine have been reported as biodegradable materials. Furthermore, polyamides (PAs derived from C10 and C14 dicarboxylic acids and amide-diamines derived from 1,6-hexanediamine or 1,12-dodecanediamine and L-phenylalanine, L-valyl-L-phenylalanine or L-phenylalanyl-L-valine residues have been reported as biocompatible polymers. We have previously described the synthesis and thermal properties of a new type of polyamides-containing amino acids based on eight new symmetric meta-oriented protected diamines derived from coupling of amino acids namely; Fomc-glycine, Fmoc-alanine, Fomc-valine and Fomc-leucine with m-phenylene diamine or 2,6-diaminopyridine. Results revealed that incorporation of pyridine onto the polymeric backbone of all series decreases the thermal stability. Here we describe another family of polyamides based on benzene dicarboxylic acid, pyridine dicarboxylic acid, and α-amino acid linked to benzidine and 4,4′-oxydianiline to study the effect of the dicarboxylic acid as well as the amino acids on the nature and thermal stability of the polymers. Results We report here the preparation of a new type of polyamides based on benzene dicarboxylic acid, pyridine dicarboxylic acid, and α-amino acid linked to benzidine and 4,4′-oxydianiline to study the effect of the dicarboxylic acid as well as the amino acids on the nature and thermal stability of polymers. The thermal properties of the polymers were evaluated by different techniques. Results revealed that structure-thermal property

Synthetic transformations of isoquinoline alkaloids. Synthesis of dihydrothebaine-hydroquinone derivatives

International Nuclear Information System (INIS)

Bauman, V.T.; Shul'ts, Eh. Eh.; Shakirov, M.M.; Tolstikov, G.A.

2007-01-01

Synthesis of new 6,14-endo-ethenodihydrothebaine-hydroquinone derivatives is carried through the introduction of iodine in molecule of the compound by means of iodine chloride or iodine in the presence of cerium-ammonium nitrate. 1-Iodine-5,14-endo-etheno-7,8-(1-acetoxy-4-hydroxybenzo)dihydrothebaine (yield 57%), 1-iodine-6,14-endo-etheno-7,8-(1,4-hydroquinono)dihydrothebaine (yield 13%) and 1-iodine-5'-chlorine-6,14-endo-etheno-7,8-(1,4-hydroquinono)dihydrothebaine (yield 11%) are separated as products of the reaction. Structure, molecular mass and element composition of iodination products were established on the basis of analysis of NMR spectra and mass spectroscopy, course of the reaction was controlled by TLC method [ru

Synthesis and anticancer evaluation of (-1)- aretigenin derivatives

International Nuclear Information System (INIS)

Xu, Y.; Chen, G.

2014-01-01

Seven (-)-arctigenin derivatives 1-7 were designed and synthesized by using Mannich and acylation methods to improve the activity and bioavailability of (-)-arctigenin. Structures of compounds 1-7 were elucidated on the basis of spectroscopic analysis and chemical evidence. Anticancer activity of these compounds on SGC7901 was assayed in vitro. (author)

Synthesis and anticancer evaluation of (-1)- aretigenin derivatives

Energy Technology Data Exchange (ETDEWEB)

Xu, Y.; Chen, G. [Liaoning Univ. of Traditional Chinese Medicine, Dalian (China)

2014-10-15

Seven (-)-arctigenin derivatives 1-7 were designed and synthesized by using Mannich and acylation methods to improve the activity and bioavailability of (-)-arctigenin. Structures of compounds 1-7 were elucidated on the basis of spectroscopic analysis and chemical evidence. Anticancer activity of these compounds on SGC7901 was assayed in vitro. (author)

An Overview of Starfish: A Table-Centric Tool for Interactive Synthesis

Science.gov (United States)

Tsow, Alex

2008-01-01

Engineering is an interactive process that requires intelligent interaction at many levels. My thesis [1] advances an engineering discipline for high-level synthesis and architectural decomposition that integrates perspicuous representation, designer interaction, and mathematical rigor. Starfish, the software prototype for the design method, implements a table-centric transformation system for reorganizing control-dominated system expressions into high-level architectures. Based on the digital design derivation (DDD) system a designer-guided synthesis technique that applies correctness preserving transformations to synchronous data flow specifications expressed as co- recursive stream equations Starfish enhances user interaction and extends the reachable design space by incorporating four innovations: behavior tables, serialization tables, data refinement, and operator retiming. Behavior tables express systems of co-recursive stream equations as a table of guarded signal updates. Developers and users of the DDD system used manually constructed behavior tables to help them decide which transformations to apply and how to specify them. These design exercises produced several formally constructed hardware implementations: the FM9001 microprocessor, an SECD machine for evaluating LISP, and the SchemEngine, garbage collected machine for interpreting a byte-code representation of compiled Scheme programs. Bose and Tuna, two of DDD s developers, have subsequently commercialized the design derivation methodology at Derivation Systems, Inc. (DSI). DSI has formally derived and validated PCI bus interfaces and a Java byte-code processor; they further executed a contract to prototype SPIDER-NASA's ultra-reliable communications bus. To date, most derivations from DDD and DRS have targeted hardware due to its synchronous design paradigm. However, Starfish expressions are independent of the synchronization mechanism; there is no commitment to hardware or globally broadcast clocks

Organic titanates: a model for activating rapid room-temperature synthesis of shape-controlled CsPbBr3 nanocrystals and their derivatives.

Science.gov (United States)

Fang, Shaofan; Li, Guangshe; Li, Huixia; Lu, Yantong; Li, Liping

2018-04-12

The application of lead halide perovskite nanocrystals is challenged by the lack of strategies in rapid room-temperature synthesis with controlled morphologies. Here, we report on an initial study of adopting organic titanates as a model activator that promotes rapid room-temperature synthesis of shape-controlled, highly luminescent CsPbBr3 nanocrystals and their derivatives.

Design synthesis and biological evaluation of 2-methylphenyl semicarbazone derivatives

Directory of Open Access Journals (Sweden)

Manmohan Singhal

2011-03-01

Full Text Available We have used pharmacophore hybridization technique of drug design and designed a pharmacophore model 2-methylphenylsemicarbazone which is having hydrogen acceptor site, hydrogen donor site, lipophilic site etc using ligandscout-2.02 software. A series of 2-methylphenyl-semicarbazone was synthesized and evaluated for their antipyretic activity using boiled cow milk induced pyrexia in rabbits. Compound 11 was the most active compound. The possible metabolites of some selected synthesized chalconesemicarbazones were predicted by computational method using Pallas version-3.1 ADME-Tox prediction software. The major pathway of metabolism was found to be p-hydroxylation and amide hydrolysis.

Materials-by-design: computation, synthesis, and characterization from atoms to structures

Science.gov (United States)

Yeo, Jingjie; Jung, Gang Seob; Martín-Martínez, Francisco J.; Ling, Shengjie; Gu, Grace X.; Qin, Zhao; Buehler, Markus J.

2018-05-01

In the 50 years that succeeded Richard Feynman’s exposition of the idea that there is ‘plenty of room at the bottom’ for manipulating individual atoms for the synthesis and manufacturing processing of materials, the materials-by-design paradigm is being developed gradually through synergistic integration of experimental material synthesis and characterization with predictive computational modeling and optimization. This paper reviews how this paradigm creates the possibility to develop materials according to specific, rational designs from the molecular to the macroscopic scale. We discuss promising techniques in experimental small-scale material synthesis and large-scale fabrication methods to manipulate atomistic or macroscale structures, which can be designed by computational modeling. These include recombinant protein technology to produce peptides and proteins with tailored sequences encoded by recombinant DNA, self-assembly processes induced by conformational transition of proteins, additive manufacturing for designing complex structures, and qualitative and quantitative characterization of materials at different length scales. We describe important material characterization techniques using numerous methods of spectroscopy and microscopy. We detail numerous multi-scale computational modeling techniques that complements these experimental techniques: DFT at the atomistic scale; fully atomistic and coarse-grain molecular dynamics at the molecular to mesoscale; continuum modeling at the macroscale. Additionally, we present case studies that utilize experimental and computational approaches in an integrated manner to broaden our understanding of the properties of two-dimensional materials and materials based on silk and silk-elastin-like proteins.

Design, Synthesis, and Mechanistic Evaluation of Iron-Based Catalysis for Synthesis Gas Conversion to Fuels and Chemicals. Technical Progress Report

International Nuclear Information System (INIS)

Akio Ishikawa; Manuel Ojeda; Nan Yao; Enrique Iglesia

2006-01-01

This project extends previously discovered Fe-based catalysts to hydrogen-poor synthesis gas streams derived from coal and biomass sources. These catalysts have shown unprecedented Fischer-Tropsch synthesis rate, selectivity for feedstocks consisting of synthesis gas derived from methane. During the first reporting period, we certified a microreactor, installed required analytical equipment, and reproduced synthetic protocols and catalytic results previously reported. During the second reporting period, we prepared several Fe-based compositions for Fischer-Tropsch synthesis and tested the effects of product recycle under both subcritical and supercritical conditions. During the third and fourth reporting periods, we improved the catalysts preparation method, which led to Fe-based FT catalysts with the highest FTS reaction rates and selectivities so far reported, a finding that allowed their operation at lower temperatures and pressures with high selectivity to desired products (C 5+ , olefins). During this fifth reporting period, we have studied the effects of different promoters on catalytic performance, specifically how their sequence of addition dramatically influences the performance of these materials in the Fischer-Tropsch synthesis. The resulting procedures have been optimized to improve further upon the already unprecedented rates and C 5+ selectivities of the Fe-based catalysts that we have developed as part of this project. During this fifth reporting period, we have also continued our studies of optimal activation procedures, involving reduction and carburization of oxide precursors during the early stages of contact with synthesis gas. We have completed the analysis of the evolution of oxide, carbide, and metal phases of the active iron components during initial contact with synthesis gas using advanced synchrotron techniques based on X-ray absorption spectroscopy. We have confirmed that the Cu or Ru compensates for inhibitory effects of Zn, a surface

Synthesis, cytotoxicity and molecular modelling studies of new phenylcinnamide derivatives as potent inhibitors of cholinesterases.

Science.gov (United States)

Saeed, Aamer; Mahesar, Parvez Ali; Zaib, Sumera; Khan, Muhammad Siraj; Matin, Abdul; Shahid, Mohammad; Iqbal, Jamshed

2014-05-06

The present study reports the synthesis of cinnamide derivatives and their biological activity as inhibitors of both cholinesterases and anticancer agents. Controlled inhibition of brain acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) may slow neurodegeneration in Alzheimer's diseases (AD). The anticholinesterase activity of phenylcinnamide derivatives was determined against Electric Eel acetylcholinesterase (EeAChE) and horse serum butyrylcholinesterase (hBChE) and some of the compounds appeared as moderately potent inhibitors of EeAChE and hBChE. The compound 3-(2-(Benzyloxy)phenyl)-N-(3,4,5-trimethoxyphenyl)acrylamide (3i) showed maximum activity against EeAChE with an IC50 0.29 ± 0.21 μM whereas 3-(2-chloro-6-nitrophenyl)-N-(3,4,5-trimethoxyphenyl)acrylamide (3k) was proved to be the most potent inhibitor of hBChE having IC50 1.18 ± 1.31 μM. To better understand the enzyme-inhibitor interaction of the most active compounds toward cholinesterases, molecular modelling studies were carried out on high-resolution crystallographic structures. The anticancer effects of synthesized compounds were also evaluated against cancer cell line (lung carcinoma). The compounds may be useful leads for the design of a new class of anticancer drugs for the treatment of cancer and cholinesterase inhibitors for Alzheimer's disease (AD). Copyright © 2014 Elsevier Masson SAS. All rights reserved.

Design and Synthesis of Bis-amide and Hydrazide-containing Derivatives of Malonic Acid as Potential HIV-1 Integrase Inhibitors

Directory of Open Access Journals (Sweden)

Nouri Neamati

2008-10-01

Full Text Available HIV-1 integrase (IN is an attractive and validated target for the development of novel therapeutics against AIDS. In the search for new IN inhibitors, we designed and synthesized three series of bis-amide and hydrazide-containing derivatives of malonic acid. We performed a docking study to investigate the potential interactions of the title compounds with essential amino acids on the IN active site.

One-pot synthesis of water soluble iron nanoparticles using rationally-designed peptides and ligand release.

Science.gov (United States)

Papst, Stefanie; Cheong, Soshan; Banholzer, Moritz J; Brimble, Margaret A; Williams, David E; Tilley, Richard D

2013-05-18

Herein we report the rational design of new phosphopeptides for control of nucleation, growth and aggregation of water-soluble, superparamagnetic iron-iron oxide core-shell nanoparticles. The use of the designed peptides enables a one-pot synthesis that avoids utilizing unstable or toxic iron precursors, organic solvents, and the need for exchange of capping agent after synthesis of the NPs.

Synthesis of novel (-)-epicatechin derivatives as potential endothelial GPER agonists: Evaluation of biological effects.

Science.gov (United States)

Sarmiento, Viviana; Ramirez-Sanchez, Israel; Moreno-Ulloa, Aldo; Romero-Perez, Diego; Chávez, Daniel; Ortiz, Miguel; Najera, Nayelli; Correa-Basurto, Jose; Villarreal, Francisco; Ceballos, Guillermo

2018-02-15

To potentially identify proteins that interact (i.e. bind) and may contribute to mediate (-)-epicatechin (Epi) responses in endothelial cells we implemented the following strategy: 1) synthesis of novel Epi derivatives amenable to affinity column use, 2) in silico molecular docking studies of the novel derivatives on G protein-coupled estrogen receptor (GPER), 3) biological assessment of the derivatives on NO production, 4) implementation of an immobilized Epi derivative affinity column and, 5) affinity column based isolation of Epi interacting proteins from endothelial cell protein extracts. For these purposes, the Epi phenol and C3 hydroxyl groups were chemically modified with propargyl or mesyl groups. Docking studies of the novel Epi derivatives on GPER conformers at 14 ns and 70 ns demostrated favorable thermodynamic interactions reaching the binding site. Cultures of bovine coronary artery endothelial cells (BCAEC) treated with Epi derivatives stimulated NO production via Ser1179 phosphorylation of eNOS, effects that were attenuated by the use of the GPER blocker, G15. Epi derivative affinity columns yielded multiple proteins from BCAEC. Proteins were electrophoretically separated and inmmunoblotting analysis revealed GPER as an Epi derivative binding protein. Altogether, these results validate the proposed strategy to potentially isolate and identify novel Epi receptors that may account for its biological activity. Copyright © 2018 Elsevier Ltd. All rights reserved.

Intensive mutagenesis of the nisin hinge leads to the rational design of enhanced derivatives.

Directory of Open Access Journals (Sweden)

Brian Healy

Full Text Available Nisin A is the most extensively studied lantibiotic and has been used as a preservative by the food industry since 1953. This 34 amino acid peptide contains three dehydrated amino acids and five thioether rings. These rings, resulting from one lanthionine and four methyllanthionine bridges, confer the peptide with its unique structure. Nisin A has two mechanisms of action, with the N-terminal domain of the peptide inhibiting cell wall synthesis through lipid II binding and the C-terminal domain responsible for pore-formation. The focus of this study is the three amino acid 'hinge' region (N 20, M 21 and K 22 which separates these two domains and allows for conformational flexibility. As all lantibiotics are gene encoded, novel variants can be generated through manipulation of the corresponding gene. A number of derivatives in which the hinge region was altered have previously been shown to possess enhanced antimicrobial activity. Here we take this approach further by employing simultaneous, indiscriminate site-saturation mutagenesis of all three hinge residues to create a novel bank of nisin derivative producers. Screening of this bank revealed that producers of peptides with hinge regions consisting of AAK, NAI and SLS displayed enhanced bioactivity against a variety of targets. These and other results suggested a preference for small, chiral amino acids within the hinge region, leading to the design and creation of producers of peptides with hinges consisting of AAA and SAA. These producers, and the corresponding peptides, exhibited enhanced bioactivity against Lactococcus lactis HP, Streptococcus agalactiae ATCC 13813, Mycobacterium smegmatis MC2155 and Staphylococcus aureus RF122 and thus represent the first example of nisin derivatives that possess enhanced activity as a consequence of rational design.

Interactive system design using the complementarity of axiomatic design and fault tree analysis

International Nuclear Information System (INIS)

Heo, Gyun Young; Do, Sung Hee; Lee, Tae Sik

2007-01-01

To efficiently design safety-critical systems such as nuclear power plants, with requirement of high reliability, methodologies allowing for rigorous interactions between the synthesis and analysis processes have been proposed. This paper attempts to develop a reliability-centered design framework through an interactive process between Axiomatic Design (AD) and Fault Tree Analysis (FTA). Integrating AD and FTA into a single framework appears to be a viable solution, as they compliment each other with their unique advantages. AD provides a systematic synthesis tool while FTA is commonly used as a safety analysis tool. These methodologies build a design process that is less subjective, and they enable designers to develop insights that lead to solutions with improved reliability. Due to the nature of the two methodologies, the information involved in each process is complementary: a success tree versus a fault tree. Thus, at each step a system using AD is synthesized, and its reliability is then quantified using the FT derived from the AD synthesis process. The converted FT provides an opportunity to examine the completeness of the outcome from the synthesis process. This study presents an example of the design of a Containment Heat Removal System (CHRS). A case study illustrates the process of designing the CHRS with an interactive design framework focusing on the conversion of the AD process to FTA

Phenomena-based Process Synthesis and Design to achieve Process Intensification

DEFF Research Database (Denmark)

Lutze, Philip; Babi, Deenesh Kavi; Woodley, John

2012-01-01

at the lowest level of aggregation: phenomena. Therefore, in this paper, a phenomena-based synthesis/design methodology is presented. Using this methodology, a systematic identification of necessary and desirable (integrated) phenomena as well as generation and screening of phenomena-based flowsheet options...

Synthesis, characterization and biological behavior of some Schiff's and Mannich base derivatives of Lamotrigine

Directory of Open Access Journals (Sweden)

A.A. Kulkarni

2017-02-01

Full Text Available A series of various Schiff's and Mannich base derivatives (N1–2 & ND1–6 of Lamotrigine with isatin and substituted isatin were synthesized to get more potent anticonvulsant agents. The starting material for the synthesis of various new Schiff's and Mannich base derivatives was isatin (1H-indole- 2, 3-dione which in turn was prepared from substituted isonitrosoacetanilide using aniline. Lamotrigine reacts with isatin & substituted isatin gave Schiff's bases (N1–2 which on reaction with various secondary amines (dimethylamine, diethylamine, morpholine produced Mannich bases (ND1–6. The structures of newly synthesized compounds were characterized by using TLC, UV, FT-IR, 1HNMR and studied for their anticonvulsant activity. Anticonvulsant activity of all the derivatives was evaluated by MES method using phenobarbitone sodium & Lamotrigine as standard drugs and % reduction of time spent by animals in extension, flexion, clonus, and stupor phase were noted. Compounds ND-4 and ND-6 showed significant anticonvulsant activity when compared with that of standard drugs. The remaining all compounds show moderate activity. Biological activity data of the synthesized derivatives revealed that, the synthesized derivatives are good anticonvulsant agents as compared to Lamotrigine.

An integrated knowledge-based framework for synthesis and design of enterprise-wide processing networks

DEFF Research Database (Denmark)

Sin, Gürkan

material, product portfolio and process technology selection for a given market scenario, their sustainability metrics and risk of investment under market uncertainties enabling risk-aware decision making. The framework is highlighted with successful applications for soybean oil processing (food technology......, the synthesis and design of processing networks is a complex and multidisciplinary problem, which involves many strategic and tactical decisions at business (considering financial criteria, market competition, supply chain network, etc) and engineering levels (considering synthesis, design and optimization...

Rational design, synthesis and biological screening of triazine-triazolopyrimidine hybrids as multitarget anti-Alzheimer agents.

Science.gov (United States)

Jameel, Ehtesham; Meena, Poonam; Maqbool, Mudasir; Kumar, Jitendra; Ahmed, Waqar; Mumtazuddin, Syed; Tiwari, Manisha; Hoda, Nasimul; Jayaram, B

2017-08-18

In our endeavor towards the development of potent multitarget ligands for the treatment of Alzheimer's disease, a series of triazine-triazolopyrimidine hybrids were designed, synthesized and characterized by various spectral techniques. Docking and scoring techniques were used to design the inhibitors and to display their interaction with key residues of active site. Organic synthesis relied upon convergent synthetic routes were mono and di-substituted triazines were connected with triazolopyrimidine using piperazine as a linker. In total, seventeen compounds were synthesized in which the di-substituted triazine-triazolopyrimidine derivatives 9a-d showed better acetylcholinesterase (AChE) inhibitory activity than the corresponding tri-substituted triazine-triazolopyrimidine derivatives 10a-f. Out of the disubstituted triazine-triazolopyrimidine based compounds, 9a and 9b showed encouraging inhibitory activity on AChE with IC 50 values 0.065 and 0.092 μM, respectively. Interestingly, 9a and 9b also demonstrated good inhibition selectivity towards AChE over BuChE by ∼28 folds. Furthermore, kinetic analysis and molecular modeling studies showed that 9a and 9b target both catalytic active site as well as peripheral anionic site of AChE. In addition, these derivatives effectively modulated Aβ self-aggregation as investigated through CD spectroscopy, ThT fluorescence assay and electron microscopy. Besides, these compounds exhibited potential antioxidants (2.15 and 2.91 trolox equivalent by ORAC assay) and metal chelating properties. In silico ADMET profiling highlighted that, these novel triazine derivatives have appropriate drug like properties and possess very low toxic effects in the primarily pharmacokinetic study. Overall, the multitarget profile exerted by these novel triazine molecules qualified them as potential anti-Alzheimer drug candidates in AD therapy. Copyright © 2017 Elsevier Masson SAS. All rights reserved.

Formal synthesis of naturally occurring norephedrine

Indian Academy of Sciences (India)

A concise and simple synthesis of 1-hydroxy-phenethylamine derivatives has been achieved following classical organic transformations using commercially available chiral pools. The said derivatives were explored for the synthesis of naturally occurring bio-active small molecules. Formal synthesis of norephedrine, virolin ...

Synthesis of rearranged unsaturated drimane derivatives

Directory of Open Access Journals (Sweden)

Miranda Domingos S. de

2001-01-01

Full Text Available A full account to the preparation and application of three appropriately substituted vinylcyclohexenes (2,2-dimethyl-3-vinylcyclohex-3-en-1-ol, 2,2-dimethyl-3-vinylcyclohex-3-en-1-one and 3,3-dimethyl-2-vinylcyclohexene in thermal Diels-Alder reactions with alpha,beta-unsaturated esters (methyl tiglate and methyl angelate is given. This approach delivered the racemic synthesis of ten octalin derivatives bearing a rearranged drimane skeleton (4 diastereomers of 1-methoxycarbonyl-6-hydroxy-1,2,5,5-tetramethyl-1,2,3,5,6,7, 8,8a-octahydronaphthalene; 1-methoxycarbonyl-6-oxo-1,2,5,5-tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalene; 2-methoxycarbonyl-6-oxo-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalene; 3 diastereomers of 1-methoxycarbonyl-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalene and 2-methoxycarbonyl-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalene . Central synthetic features included preparation of enoltriflates by Stang's protocol and the successful palladium-catalyzed cross-coupling reaction (Stille reaction of the triflate with the tri-n-butylvinylstannane. The octalins relative stereochemistry was unequivocally ascertained by spectroscopic methods and/or X-ray crystallography and these data now stand as useful tools to support the correct assignment of related natural products usually isolated in minute amounts.

A new practical approach towards the synthesis of unsymmetric and symmetric 1,10-phenanthroline derivatives at room temperature.

Science.gov (United States)

Cheng, Yongfeng; Han, Xuesong; Ouyang, Huangche; Rao, Yu

2012-03-18

An efficient method towards synthesis of 1,10-phenanthrolines is described. Through Lewis acid-catalyzed annulation reaction between 3-ethoxycyclobutanones and 8-aminoquinolines, a variety of unsymmetric and symmetric 1,10-phenanthroline derivatives were readily prepared with high regioselectivity at room temperature.

Design of convergent pierce electron gun of accelerator for radiation sterilization by the method of synthesis

International Nuclear Information System (INIS)

Kong Xiaoxiao; Li Quanfeng

2003-01-01

A synthesis technique for the preliminary design of convergent Pierce electron guns is introduced briefly which has a series of advantages over the traditional methods. A thermal cathode electron gun used in the accelerator for radiation sterilization with the synthesis method is redesigned, and the validity of this method is proved. Based on the preliminary design parameters given by the synthesis method, a simulating calculation program, EGUN, was used in the numerical figure design of the focusing electrode and the anode. The final results can meet the engineering requirement as the current being 1A, the normalized emittance being less than 4 mm·mrad, and the final current density showing uniformity

Group Contribution Based Process Flowsheet Synthesis, Design and Modelling

DEFF Research Database (Denmark)

d'Anterroches, Loïc; Gani, Rafiqul

2004-01-01

This paper presents a process-group-contribution Method to model. simulate and synthesize a flowsheet. The process-group based representation of a flowsheet together with a process "property" model are presented. The process-group based synthesis method is developed on the basis of the computer...... aided molecular design methods and gives the ability to screen numerous process alternatives without the need to use the rigorous process simulation models. The process "property" model calculates the design targets for the generated flowsheet alternatives while a reverse modelling method (also...... developed) determines the design variables matching the target. A simple illustrative example highlighting the main features of the methodology is also presented....

Synthesis and Antimicrobial Activities of Some New 1,2,4-Triazole Derivatives

Directory of Open Access Journals (Sweden)

Hakan Bektaş

2010-04-01

Full Text Available Some novel 4,5-disubstituted-2,4-dihydro-3H-1,2,4-triazol-3-one (3, 6, 8, 9 derivatives and or 3-(4-methylphenyl[1,2,4]triazolo[3,4-b][1,3]benzoxazole (5 were synthesized from the reaction of various ester ethoxycarbonylhydrazones (1a-e with several primary amines. The synthesis of 4-amino-5-(4-chlorophenyl-2-[(5-mercapto-1,3,4-oxadiazol-2-ylmethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one (13 was performed starting from 4-Amino-5-(4-chlorophenyl-2,4-dihydro-3H-1,2,4-triazol-3-one (2 by four steps; then 13 was converted to the corresponding Schiff base (14 by using 4-methoxybenzaldehyde. Finally, two Mannich base derivatives of 14 were obtained by using morpholine or methyl piperazine as amine component. All newly synthesized compounds were screened for their antimicrobial activities and some of which were found to possess good or moderate activities against the test microorganisms.

Design, synthesis, and herbicidal activity of novel substituted 3-(pyridin-2-yl)benzenesulfonamide derivatives.

Science.gov (United States)

Xie, Yong; Chi, Hui-Wei; Guan, Ai-Ying; Liu, Chang-Ling; Ma, Hong-Juan; Cui, Dong-Liang

2014-12-31

A series of novel substituted 3-(pyridin-2-yl)benzenesulfonamide derivatives were designed and synthesized using 2-phenylpridines as the lead compound by intermediate derivatization methods in an attempt to obtain novel compound candidates for weed control. The herbicidal activity assay in glasshouse tests showed several compounds (II6, II7, II8, II9, II10, II11, III2, III3, III4, and III5) could efficiently control velvet leaf, youth-and-old age, barnyard grass, and foxtail at the 37.5 g/ha active substance. Especially, the activities of II6, II7, III2, and III4 were proved roughly equivalent to the saflufenacil and better than 95% sulcotrione at the same concentration. The result of the herbicidal activity assay in field tests demonstrated that II7 at 60 g/ha active substance could give the same effect as bentazon at 1440 g/ha active substance to control dayflower and nightshade, meanwhile II7 showed better activity than oxyfluorfen to control arrowhead and security to rice. The present work indicates that II7 may be a novel compound candidate for potential herbicide.

The influence of heat exchanger design on the synthesis of heat exchanger networks

Directory of Open Access Journals (Sweden)

Liporace F.S.

2000-01-01

Full Text Available Heat exchanger network (HEN synthesis has been traditionally performed without accounting for a more detailed unit design, which is important since the final HEN may require unfeasible units. Recently, publications on this matter have appeared, as well as softwares that simultaneously perform synthesis and units design. However, these publications do not clearly show the influence of the new added features on the final HEN. Hence, this work aims at showing that units' design can strongly affect the final HEN. Improvements on heat transfer area and total annual cost estimations, which influence the HEN structural evolution, are the main responsible for that. It is also shown the influence of some design bounds settings, which can indicate an unfeasible unit design and, therefore, the need for a new match search or the maintenance of a loop. An example reported in the literature is used to illustrate the discussion.

Efficient synthesis of sulfonamide derivatives on solid supports catalyzed using solvent-free and microwave-assisted methods

Energy Technology Data Exchange (ETDEWEB)

Camargo-Ordonez, Argelia; Moreno-Reyes, Christian; Olazaran-Santibanez, Fabian; Martinez-Hernandez, Sheila; Bocanegra-Garcia, Virgilio; Rivera, Gildardo [Universidad Autonoma de Tamaulipas, Reynosa (Mexico). Dep. de Farmacia y Quimica Medicinal

2011-07-01

In this work we report the synthesis of sulfonamide derivatives using a conventional procedure and with solid supports, such as silica gel, florisil, alumina, 4A molecular sieves, montmorillonite KSF, and montmorillonite K10 using solvent-free and microwave-assisted methods. Our results show that solid supports have a catalytic activity in the formation of sulfonamide derivatives. We found that florisil, montmorillonite KSF, and K10 could be used as inexpensive alternative catalysts that are easily separated from the reaction media. Additionally, solvent-free and microwave-assisted methods were more efficient in reducing reaction time and in increasing yield. (author)

Efficient synthesis of sulfonamide derivatives on solid supports catalyzed using solvent-free and microwave-assisted methods

International Nuclear Information System (INIS)

Camargo-Ordonez, Argelia; Moreno-Reyes, Christian; Olazaran-Santibanez, Fabian; Martinez-Hernandez, Sheila; Bocanegra-Garcia, Virgilio; Rivera, Gildardo

2011-01-01

In this work we report the synthesis of sulfonamide derivatives using a conventional procedure and with solid supports, such as silica gel, florisil, alumina, 4A molecular sieves, montmorillonite KSF, and montmorillonite K10 using solvent-free and microwave-assisted methods. Our results show that solid supports have a catalytic activity in the formation of sulfonamide derivatives. We found that florisil, montmorillonite KSF, and K10 could be used as inexpensive alternative catalysts that are easily separated from the reaction media. Additionally, solvent-free and microwave-assisted methods were more efficient in reducing reaction time and in increasing yield. (author)

Facile synthesis, single crystal analysis, and computational studies of sulfanilamide derivatives

Science.gov (United States)

Tahir, Muhammad Nawaz; Khalid, Muhammad; Islam, Ayesha; Ali Mashhadi, Syed Muddassir; Braga, Ataualpa A. C.

2017-01-01

Antibacterial resistance is a worldwide problem. Sulfanilamide is widely used antibacterial. For the first time, we report here a simple method for the derivative synthesis of the title drugs, single crystal XRD and density functional theory (DFT) studies. The optimized molecular structure, natural bond orbital (NBO), frontier molecular orbitals (FMOs) molecular electrostatic potential studies (MEP) and Mulliken population analysis (MPA) have been performed using M06-2X/6-31G(d, p). The FT-IR spectra and thermodynamic parameters were calculated at M06-2X/6-311 + G(2d,p) and B3LYP/6-31G(d, p) levels respectively, while, the UV-Vis analysis was performed using TD-DFT/B3LYP/6-31G(d, p) method. The experimental FT-IR spectra of both compounds were also carried out to reconfirm sbnd H⋯Osbnd hydrogen bonds. The DFT optimized parameters exhibiting good agreement with the experimental data. NBO analysis explored the hyper conjugative interaction and stability of title crystals, especially, reconfirmed the existence of sbnd H⋯Osbnd hydrogen bonds between the dimers. The FT-IR, thermodynamic parameters, MEP and MPA also revealed the hydrogen bonding detail is harmonious to XRD data. As a matter of the fact, the hydrogen bonding is a significant parameter for the understanding and design of molecular crystals, subsequently; it can also play a vital role in the supramolecular chemistry. Moreover, the global reactivity descriptors suggest that title compounds might be bioactive.

Efficient sonochemical synthesis of alkyl 4-aryl-6-chloro-5-formyl-2-methyl-1,4-dihydropyridine-3-carboxylate derivatives.

Science.gov (United States)

Ruiz, Enrique; Rodríguez, Hortensia; Coro, Julieta; Niebla, Vladimir; Rodríguez, Alfredo; Martínez-Alvarez, Roberto; de Armas, Hector Novoa; Suárez, Margarita; Martín, Nazario

2012-03-01

A facile, efficient and environment-friendly protocol for the synthesis of 6-chloro-5-formyl-1,4-dihydropyridine derivatives has been developed by the convenient ultrasound-mediated reaction of 2(1H)pyridone derivatives with the Vilsmeier-Haack reagent. This method provides several advantages over current reaction methodologies including a simpler work-up procedure, shorter reaction times and higher yields. Copyright © 2011. Published by Elsevier B.V.

SHORT COMMUNICATION SYNTHESIS OF AZIDO DERIVATIVES ...

African Journals Online (AJOL)

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Department of Chemistry & Chemical Technology, Faculty of Science, Engineering & ... substitution reactions with various nucleophiles, including azides and ... readily available substrate for the synthesis of an array of chemical compounds.

Synthesis of derivatives of tetronic acid and pulvinic acid. Total synthesis of norbadione A

International Nuclear Information System (INIS)

Mallinger, A.

2008-11-01

When vegetables like mushrooms are contaminated by radioactive caesium 137, this radioactive caesium is associated to norbadione A, a natural pigment present in two mushroom species and which can be used as a caesium decorporation agent or maybe as protection agent against ionizing radiations. Within this perspective, this research report describes the biosynthesis and the structure and properties of the norbadione A and of pulvinic acids (physicochemical properties, anti-oxidizing properties). Then, it presents the various tetronic acids (3-acyl-, 3-alkyl-, 3-alkoxy-, 3-aryl-tetronic acids and non 3-substituted tetronic acids), their synthesis path as they are described in the literature, and presents a new synthesis approach using a tandem reaction (with different esters or hydroxy esters) and the synthesis of tetronic acids. The author also proposes a new synthesis way for methyl pulvinates, and finally reports the work on the development of a total synthesis of the norbadione A

Synthesis of pyrimidine carboxamide derivatives catalyzed by uranyl

African Journals Online (AJOL)

2014-09-02

(Received September 2, 2014; revised January 1, 2016). ABSTRACT. An efficient and simple method was developed for the synthesis pyrimidine-5-carboxamides using. UO2(NO3)2.6H2O catalyst under conventional and microwave irradiation. The synthesis of dihydropyrimidine using uranyl nitrate had shown many ...

A Behavioral Synthesis Frontend to the Haste/TiDE Design Flow

DEFF Research Database (Denmark)

Nielsen, Sune Fallgaard; Sparsø, Jens; Jensen, Jonas Braband

2009-01-01

This paper presents a complete design tool which performs automatic behavioral synthesis of asynchronous circuits (resource sharing, scheduling and binding). The tool targets a traditional control-datapath-style template architecture. Within the limitations set by this template architecture...... and a controller. The tool may be seen as an add-on to the Haste/TiDE tool flow, and it can be used to automatically optimize parts of a design and to quickly xplore alternative optimizations. The paper outlines the design flow, explains key elements of the design tool, and presents a number of benchmark results....

Efficient synthesis of a fluorine-18 labeled biotin derivative

International Nuclear Information System (INIS)

Claesener, Michael; Breyholz, Hans-Jörg; Hermann, Sven; Faust, Andreas; Wagner, Stefan; Schober, Otmar; Schäfers, Michael; Kopka, Klaus

2012-01-01

Introduction: The natural occurring vitamin biotin, also known as vitamin H or vitamin B 7 , plays a major role in various metabolic reactions. Caused by its high binding affinity to the protein avidin with a dissociation constant of about 10 -15 M the biotin-avidin system was extensively examined for multiple applications. We have synthesized a fluorine-18 labeled biotin derivative [ 18 F]4 for a potential application in positron emission tomography (PET). Methods: Mesylate precursor 3 was obtained by an efficient two-step reaction via a copper catalyzed azide-alkyne cycloaddition (CuAAC) from easily accessible starting materials. [ 18 F]4 was successfully synthesized by a nucleophilic radiofluorination of precursor 3. A biodistribution study by means of small-animal PET imaging in wt-mice was performed and serum stability was examined. Results: Compound [ 18 F]4 was obtained from precursor compound 3 with an average specific activity of 16 GBq/μmol within 45 min and a radiochemical yield of 45 ± 5% (decay corrected). [ 18 F]4 demonstrated only negligible decomposition in human serum. A qualitative binding study revealed the high affinity of the synthesized biotin derivative to avidin. Blocking experiments with native biotin showed that binding was site-specific. Biodistribution studies showed that [ 18 F]4 was cleared quickly and efficiently from the body by hepatobiliary and renal elimination. Conclusion: An efficient synthesis for [ 18 F]4 was established. In vivo characteristics were determined and demonstrated the pharmacokinetic behaviour of [ 18 F]4.

Design preferences and cognitive styles: experimentation by automated website synthesis.

Science.gov (United States)

Leung, Siu-Wai; Lee, John; Johnson, Chris; Robertson, David

2012-06-29

This article aims to demonstrate computational synthesis of Web-based experiments in undertaking experimentation on relationships among the participants' design preference, rationale, and cognitive test performance. The exemplified experiments were computationally synthesised, including the websites as materials, experiment protocols as methods, and cognitive tests as protocol modules. This work also exemplifies the use of a website synthesiser as an essential instrument enabling the participants to explore different possible designs, which were generated on the fly, before selection of preferred designs. The participants were given interactive tree and table generators so that they could explore some different ways of presenting causality information in tables and trees as the visualisation formats. The participants gave their preference ratings for the available designs, as well as their rationale (criteria) for their design decisions. The participants were also asked to take four cognitive tests, which focus on the aspects of visualisation and analogy-making. The relationships among preference ratings, rationale, and the results of cognitive tests were analysed by conservative non-parametric statistics including Wilcoxon test, Krustal-Wallis test, and Kendall correlation. In the test, 41 of the total 64 participants preferred graphical (tree-form) to tabular presentation. Despite the popular preference for graphical presentation, the given tabular presentation was generally rated to be easier than graphical presentation to interpret, especially by those who were scored lower in the visualization and analogy-making tests. This piece of evidence helps generate a hypothesis that design preferences are related to specific cognitive abilities. Without the use of computational synthesis, the experiment setup and scientific results would be impractical to obtain.

Design, Synthesis and Evaluation of Antiproliferative Activity of New Benzimidazolehydrazones

Directory of Open Access Journals (Sweden)

Valentina Onnis

2016-04-01

Full Text Available The synthesis and antiproliferative activity of new benzimidazole derivatives bearing an hydrazone mojety at the 2-position is described. The new N′-(4-arylidene-1H-benzo[d]imidazole-2-carbohydrazides were evaluated for their cytostatic activity toward the murine leukemia (L1210, human T-cell leukemia (CEM, human cervix carcinoma (HeLa and human pancreas carcinoma cells (Mia Paca-2. A preliminary structure-activity relationship could be defined. Some of the compounds possess encouraging and consistent antiproliferative activity, having IC50 values in the low micromolar range.

Highly Diastereoselective Indium-Mediated Allylation of Proline-Derived Hydrazones

International Nuclear Information System (INIS)

Satyender, Apuri; Jang, Doo Ok

2013-01-01

A highly diastereoselective indium-mediated addition reaction to L-proline-derived hydrazones has been developed. The method affords an efficient and general synthesis of homoallylic amines of high optically purity in high yields and diastereomeric ratios up to 98:2. It is well known that (S)-1-amino-2-methoxymethylpyrro-lidine and (S)-4-isopropyl- or (S)-4-phenylmethyl-oxa-zolidin-2-one-derived hydrazones have been used for metal-mediated diastereoselective allylation additions to produce chiral homoallylic amines. However, the optically pure hydrazine precursors are either commercially expensive and/or involve laborious synthetic procedures employing toxic reagents for their preparation. Thus, the design of novel classes of chiral hydrazines that would further broaden the scope of asymmetric synthesis to access optically pure homoallylic amines is highly desirable

Synthesis, Immunosuppressive Properties, and Mechanism of Action of a New Isoxazole Derivative

Directory of Open Access Journals (Sweden)

Marcin Mączyński

2018-06-01

Full Text Available This work describes the synthesis of a new series of isoxazole derivatives, their immunosuppressive properties, and the mechanism of action of a representative compound. A new series of N′-substituted derivatives of 5-amino-N,3-dimethyl-1,2-oxazole-4-carbohydrazide (MM1–MM10 was synthesized in reaction of 5-amino-N,3-dimethyl-1,2-oxazole-4-carbohydrazide with relevant carbonyl compounds. The isoxazole derivatives were tested in several in vitro models using human cells. The compounds inhibited phytohemagglutinin A (PHA-induced proliferation of peripheral blood mononuclear cells (PBMCs to various degrees. The toxicity of the compounds with regard to a reference A549 cell line was also differential. 5-amino-N′-(2,4-dihydroxyphenylmethylidene-N,3-dimethyl-1,2-oxazole-4-carbohydrazide (MM3 compound was selected for further investigation because of its lack of toxicity and because it had the strongest antiproliferative activity. The compound was shown to inhibit lipopolysaccharide (LPS-induced tumor necrosis factor (TNF α production in human whole blood cell cultures. In the model of Jurkat cells, MM3 elicited strong increases in the expression of caspases, Fas, and NF-κB1, indicating that a proapoptotic action may account for its immunosuppressive action in the studied models.

The synthesis, structure-toxicity relationship of cisplatin derivatives for the mechanism research of cisplatin-induced nephrotoxicity.

Science.gov (United States)

Hu, Jing; Wu, Tian-Ming; Li, Hong-Ze; Zuo, Ze-Ping; Zhao, Ying-Lan; Yang, Li

2017-08-01

Cisplatin is a widely used antineoplastic drug, while its nephrotoxicity limits the clinical application. Although several mechanisms contributing to nephrotoxicity have been reported, the direct protein targets are unclear. Herein we reported the synthesis of 29 cisplatin derivatives and the structure-toxicity relationship (STR) of these compounds with MTT assay in human renal proximal tubule cells (HK-2) and pig kidney epithelial cells (LLC-PK1). To the best of our knowledge, this study represented the first report regarding the structure-toxicity relationship (STR) of cisplatin derivatives. The potency of biotin-pyridine conjugated derivative 3 met the requirement for target identification, and the preliminary chemical proteomics results suggested that it is a promising tool for further target identification of cisplatin-induced nephrotoxicity. Copyright © 2017. Published by Elsevier Ltd.

Design and performance of an analysis-by-synthesis class of predictive speech coders

Science.gov (United States)

Rose, Richard C.; Barnwell, Thomas P., III

1990-01-01

The performance of a broad class of analysis-by-synthesis linear predictive speech coders is quantified experimentally. The class of coders includes a number of well-known techniques as well as a very large number of speech coders which have not been named or studied. A general formulation for deriving the parametric representation used in all of the coders in the class is presented. A new coder, named the self-excited vocoder, is discussed because of its good performance with low complexity, and because of the insight this coder gives to analysis-by-synthesis coders in general. The results of a study comparing the performances of different members of this class are presented. The study takes the form of a series of formal subjective and objective speech quality tests performed on selected coders. The results of this study lead to some interesting and important observations concerning the controlling parameters for analysis-by-synthesis speech coders.

Impact of Contaminants Present in Coal-Biomass Derived Synthesis Gas on Water-gas Shift and Fischer-Tropsch Synthesis Catalysts

Energy Technology Data Exchange (ETDEWEB)

Alptekin, Gokhan [TDA Research, Inc., Wheat Ridge, CO (United States)

2013-02-15

Co-gasification of biomass and coal in large-scale, Integrated Gasification Combined Cycle (IGCC) plants increases the efficiency and reduces the environmental impact of making synthesis gas ("syngas") that can be used in Coal-Biomass-to-Liquids (CBTL) processes for producing transportation fuels. However, the water-gas shift (WGS) and Fischer-Tropsch synthesis (FTS) catalysts used in these processes may be poisoned by multiple contaminants found in coal-biomass derived syngas; sulfur species, trace toxic metals, halides, nitrogen species, the vapors of alkali metals and their salts (e.g., KCl and NaCl), ammonia, and phosphorous. Thus, it is essential to develop a fundamental understanding of poisoning/inhibition mechanisms before investing in the development of any costly mitigation technologies. We therefore investigated the impact of potential contaminants (H₂S, NH₃, HCN, AsH₃, PH₃, HCl, NaCl, KCl, AS₃, NH₄NO₃, NH₄OH, KNO₃, HBr, HF, and HNO₃) on the performance and lifetime of commercially available and generic (prepared in-house) WGS and FT catalysts.

In Silico Screening, Synthesis and In Vitro Evaluation of Some Quinazolinone and Pyridine Derivatives as Dihydrofolate Reductase Inhibitors for Anticancer Activity

Directory of Open Access Journals (Sweden)

A. G. Nerkar

2009-01-01

Full Text Available Dihydrofolate reductase (DHFR is the important target for anticancer drugs belonging to the class of antimetabolites as the enzyme plays important role in the de novo purine synthesis. We here report the in silico screening to obtain best fit molecules as DHFR inhibitors, synthesis of some ʻbest fitʼ quinazolinone from 2-phenyl-3-(substituted-benzilidine-amino quinazolinones (Quinazolinone Shiff's bases QSB1-5 and pyridine-4-carbohydrazide Shiff's bases (ISB1-5 derivatives and their in vitro anticancer assay. Synthesis of the molecules was performed using microwave assisted synthesis. The structures of these molecules were elucidated by IR and 1H-NMR. These compounds were then subjected for in vitro anticancer evaluation against five human cancer cell-lines for anticancer cyto-toxicity assay. Methotrexate (MTX was used as standard for this evaluation to give a comparable inhibition of the cell proliferation by DHFR inhibition. Placlitaxel, adriamycin and 5-fluoro-uracil were also used as standard to give a comparable activity of these compounds with other mechanism of anticancer activity. ISB3 (4-(N, N-dimethyl-amino-phenyl Schiff''s base derivative of pyridine carbohydrazide showed equipotent activity with the standards used in in vitro anticancer assay as per the NCI (National Cancer Institute guidelines.

Synthesis and characterization of designed BMHP1-derived self-assembling peptides for tissue engineering applications.

Science.gov (United States)

Silva, Diego; Natalello, Antonino; Sanii, Babak; Vasita, Rajesh; Saracino, Gloria; Zuckermann, Ronald N; Doglia, Silvia Maria; Gelain, Fabrizio

2013-01-21

The importance of self-assembling peptides (SAPs) in regenerative medicine is becoming increasingly recognized. The propensity of SAPs to form nanostructured fibers is governed by multiple forces including hydrogen bonds, hydrophobic interactions and π-π aromatic interactions among side chains of the amino acids. Single residue modifications in SAP sequences can significantly affect these forces. BMHP1-derived SAPs is a class of biotinylated oligopeptides, which self-assemble in β-structured fibers to form a self-healing hydrogel. In the current study, selected modifications in previously described BMHP1-derived SAPs were designed in order to investigate the influence of modified residues on self-assembly kinetics and scaffold formation properties. The Fourier transform infrared spectroscopy (FTIR) and X-ray diffraction (XRD) analysis demonstrated the secondary structure (β-sheet) formation in all modified SAP sequences, whereas atomic force microscopy (AFM) analysis further confirmed the presence of nanofibers. Furthermore, the fiber shape and dimension analysis by AFM showed flattened and twisted fiber morphology ranging from ∼8 nm to ∼70 nm. The mechanical properties of the pre-assembled and post assembled solution were investigated by rheometry. The shear-thinning behavior and rapid re-healing properties of the pre-assembled solutions make them a preferable choice for injectable scaffolds. The wide range of stiffnesses (G')--from ∼1000 to ∼27,000 Pa--exhibited by the post-assembled scaffolds demonstrated their potential for a variety of tissue engineering applications. The extra cellular matrix (ECM) mimicking (physically and chemically) properties of SAP scaffolds enhanced cell adhesion and proliferation. The capability of the scaffold to facilitate murine neural stem cell (mNSC) proliferation was evaluated in vitro: the increased mNSCs adhesion and proliferation demonstrated the potential of newly synthesized SAPs for regenerative medicine

Easy Access to Evans’ Oxazolidinones. Stereoselective Synthesis and Antibacterial Activity of a New 2-Oxazolidinone Derivative

Directory of Open Access Journals (Sweden)

Gaspar Diaz

2014-06-01

Full Text Available An interesting new approach was developed for the synthesis of Evans’ chiral auxiliaries with excellent yields. In turn, another new stereoselective and efficient strategy has also allowed for the preparation of a 2-oxazolidinone derivative in 34% overall yield from the Morita-Baylis-Hillman adduct. The antibacterial activity of this oxazolidinone was tested against Staphylococcus aureus strains isolated from animals with mastitis infections.

Synthesis of pyrimidinic nucleotides and nucleosides labelled with carbon 14, through tri-methylsilylated and lithiated derivatives

International Nuclear Information System (INIS)

Godbillon, Jacques

1972-01-01

After a presentation of the trimethysilylation, lithiation, and methylation processes, this research thesis reports the synthesis of methyl carbon 14 - 5 - uridine, of ethyl carbon 14 - 5 - desoxy - 2' - uridine, and of thymidine monophosphate - 5' (methyl carbon 14) by using silylated and lithiated derivatives. The author also reports preliminary studies of biological studies of the trimethylsilyl-5-uridine and of the iodine-6-thymine

Synthesis of O-Amino Sugars and Nucleosides

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Na Chen

2018-03-01

Full Text Available Nucleic acids and carbohydrates are essential biomolecules involved in numerous biological and pathological processes. Development of multifunctional building blocks based on nucleosides and sugars is in high demand for the generation of novel oligonucleotide mimics and glycoconjugates for biomedical applications. Recently, aminooxyl-functionalized compounds have attracted increasing research interest because of their easy derivatization through oxime ligation or N-oxyamide formation reactions. Various biological applications have been reported for O-amino carbohydrate- and nucleoside-derived compounds. Here, we report our efforts in the design and synthesis of glyco-, glycosyl, nucleoside- and nucleo-aminooxy acid derivatives from readily available sugars and amino acids, and their use for the generation of N-oxyamide-linked oligosaccharides, glycopeptides, glycolipids, oligonucleosides and nucleopeptides as novel glycoconjugates or oligonucleotide mimics. Delicate and key points in the synthesis will be emphasized.

Systematic process synthesis and design methods for cost effective waste minimization

International Nuclear Information System (INIS)

Biegler, L.T.; Grossman, I.E.; Westerberg, A.W.

1995-01-01

We present progress on our work to develop synthesis methods to aid in the design of cost effective approaches to waste minimization. Work continues to combine the approaches of Douglas and coworkers and of Grossmann and coworkers on a hierarchical approach where bounding information allows it to fit within a mixed integer programming approach. We continue work on the synthesis of reactors and of flexible separation processes. In the first instance, we strive for methods we can use to reduce the production of potential pollutants, while in the second we look for ways to recover and recycle solvents

Systematic process synthesis and design methods for cost effective waste minimization

Energy Technology Data Exchange (ETDEWEB)

Biegler, L.T.; Grossman, I.E.; Westerberg, A.W. [Carnegie Mellon Univ., Pittsburgh, PA (United States)

1995-12-31

We present progress on our work to develop synthesis methods to aid in the design of cost effective approaches to waste minimization. Work continues to combine the approaches of Douglas and coworkers and of Grossmann and coworkers on a hierarchical approach where bounding information allows it to fit within a mixed integer programming approach. We continue work on the synthesis of reactors and of flexible separation processes. In the first instance, we strive for methods we can use to reduce the production of potential pollutants, while in the second we look for ways to recover and recycle solvents.

Computational Chemical Synthesis Analysis and Pathway Design

Directory of Open Access Journals (Sweden)

Fan Feng

2018-06-01

Full Text Available With the idea of retrosynthetic analysis, which was raised in the 1960s, chemical synthesis analysis and pathway design have been transformed from a complex problem to a regular process of structural simplification. This review aims to summarize the developments of computer-assisted synthetic analysis and design in recent years, and how machine-learning algorithms contributed to them. LHASA system started the pioneering work of designing semi-empirical reaction modes in computers, with its following rule-based and network-searching work not only expanding the databases, but also building new approaches to indicating reaction rules. Programs like ARChem Route Designer replaced hand-coded reaction modes with automatically-extracted rules, and programs like Chematica changed traditional designing into network searching. Afterward, with the help of machine learning, two-step models which combine reaction rules and statistical methods became the main stream. Recently, fully data-driven learning methods using deep neural networks which even do not require any prior knowledge, were applied into this field. Up to now, however, these methods still cannot replace experienced human organic chemists due to their relatively low accuracies. Future new algorithms with the aid of powerful computational hardware will make this topic promising and with good prospects.

Synthesis, chemical and biological properties of the new mono- and bis-derivatives of imidazoles

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E. V. Welchinska

2014-12-01

Full Text Available The aim of research. The problem of finding effective antitumour medical preparation with low toxicity is an important issue of medical and pharmaceutical chemistry. Knowledge of cancer cell features and its metabolism enables to predict the direction of chemical and biological research, to conduct a targeted synthesis of potential drugs, and to assess their applicability in oncological practice as antitumor agents. The purpose of work is to explain preformed heterocycles as purines, its synthesis and investigation of chemical and biological properties. After construction of the potential active structures we proposed the new method of original derivatives synthesis which are received on the base of imidazole, from one side, and fluorocontaining common anesthetic halothane (2-bromo-1,1,1-trifluoro-2-chloroethane from other side. Molecular complex of more perspective biologically active bis-imidazole with antitumour bacterial lectine has been received. With the purpose to synthesize potential antitumour compounds on the base of halothane and imidazole, new convenient methods for the preparation of original heterocyclic derivatives of imidazole have been described. The structure and composition of synthesized compound has been confirmed by the methods of elemental analysis, IR- and NMRІН-spectra. Materials and methods. The majority of the absolute organic solvents (benzene, dimethylformamide, ethyl ester employed in the present studies were distilled before their use. Organic solvents were dried over anhydrous magnesium sulfate or metallic sodium. Gas-liquid chromatography was carried out by Perkin Elmer chromatograph with UV-detector ("Perkin", Germany. IR spectra were recorded in a UR-20 spectrometer ("Charles Ceise Hena", Germany. The 1HNMR spectra were recorded in DMSO-d6 on a 200 MHz BrakerWP-200 ("Braker", Switzerland or Varian T-60 spectrometer ("Varian", USA. Investigation of critical toxicity of new compounds was carried out at

The Total Synthesis Problem of linear multivariable control. II - Unity feedback and the design morphism

Science.gov (United States)

Sain, M. K.; Antsaklis, P. J.; Gejji, R. R.; Wyman, B. F.; Peczkowski, J. L.

1981-01-01

Zames (1981) has observed that there is, in general, no 'separation principle' to guarantee optimality of a division between control law design and filtering of plant uncertainty. Peczkowski and Sain (1978) have solved a model matching problem using transfer functions. Taking into consideration this investigation, Peczkowski et al. (1979) proposed the Total Synthesis Problem (TSP), wherein both the command/output-response and command/control-response are to be synthesized, subject to the plant constraint. The TSP concept can be subdivided into a Nominal Design Problem (NDP), which is not dependent upon specific controller structures, and a Feedback Synthesis Problem (FSP), which is. Gejji (1980) found that NDP was characterized in terms of the plant structural matrices and a single, 'good' transfer function matrix. Sain et al. (1981) have extended this NDP work. The present investigation is concerned with a study of FSP for the unity feedback case. NDP, together with feedback synthesis, is understood as a Total Synthesis Problem.

Synthesis and Pharmacological Screening of Several Aroyl and Heteroaroyl Selenylacetic Acid Derivatives as Cytotoxic and Antiproliferative Agents

Directory of Open Access Journals (Sweden)

Carmen Sanmartín

2009-09-01

Full Text Available The synthesis and cytotoxic activity of a series of twenty six aroyl and heteroaroyl selenylacetic acid derivatives of general formula Ar-CO-Se-CH2-COOH or Heterar-CO-Se-CH2-COOH are reported. The synthesis was carried out by reaction of acyl chlorides with sodium hydrogen selenide, prepared in situ, and this led to the formation of sodium aroylselenides that subsequently reacted with α-bromoacetic acid to produce the corresponding selenylacetic acid derivatives. All of the compounds were tested against a prostate cancer cell line (PC-3 and some of the more active compounds were assessed against a panel of four human cancer cell lines (CCRF-CEM, HTB-54, HT-29, MCF-7 and one mammary gland-derived non-malignant cell line (184B5. Some of the compounds exhibited remarkable cytotoxic and antiproliferative activities against MCF-7 and PC-3 that were higher than those of the reference compounds doxorubicin and etoposide, respectively. For example, in MCF-7 when Ar = phenyl, 3,5-dimethoxyphenyl or benzyl the TGI values were 3.69, 4.18 and 6.19 μM. On the other hand, in PC-3 these compounds showed values of 6.8, 4.0 and 2.9 μM. Furthermore, benzoylselenylacetic acid did not provoke apoptosis nor did it perturb the cell cycle in MCF-7.

Purine derivative excretion and microbial protein synthesis in sheep ...

African Journals Online (AJOL)

In a 3 x 3 Latin square design experiment, urinary excretions of purine derivatives (allantoin N, Uric acid N, Xanthine + Hypoxanthine N) were measured and used to estimate microbial N yield in 9 sheep fed roughage- based diet supplemented with 0, 150 and 300g DM grass silage respectively. Daily urinary excretions of ...

Sulfonic acid functionalized boron nitride nanomaterials as a microwave-assisted efficient and highly biologically active one-pot synthesis of piperazinyl-quinolinyl fused Benzo[c]acridine derivatives

Energy Technology Data Exchange (ETDEWEB)

Murugesan, Arul; Gengan, R.M., E-mail: genganrm@dut.ac.za; Krishnan, Anand

2017-02-15

Boron nitride nano material based solid acid catalyst was found to be an efficient and reusable sulfonic acid catalyst for the synthesis of one-pot Knoevenagel and Michael type reactions in 3, 3-dimethyl-9-(2-(4-methylpiperazin-1-yl) quinolin-3-yl)-3, 4, 9, 10-tetrahydroacridin-1(2H)-one derivatives under microwave irradiation conditions. The catalyst was prepared by mixing boron nitrile and (3-mercaptopropyl) trimethoxysilane. This is simple and safe method for the preparation of solid acid catalysts. The morphological properties of catalyst determined by using FT-IR, XRD, TEM, SEM and Raman spectroscopy. The synthesised catalyst was employed in Knoevenagel and Michael type reactions to synthesise novel piperazinyl-quinolinyl based acridine derivatives. Furthermore the newly-synthesised compounds have been used for molecular docking in DNA binding studies. The method developed in this study has the advantages of good yield, simplicity coupled with safety and short reaction time. Most importantly it was found that the solid acid catalyst can be recycled with only 5% loss of activity. - Highlights: • One-pot Synthesis of Knoevenagel and Michel type reactions. • Synthesis of Sulfonic acid Functionalized Boron nitride nano materials. • Synthesis of piperazinyl-quinolinyl fused Benzo[c]acridine derivatives under Microwave irradiation. • Molecular docking studies were performed on piperazinyl-quinolinyl acridine derivatives using DNA.

Streamlined Total Synthesis of Trioxacarcins and Its Application to the Design, Synthesis, and Biological Evaluation of Analogues Thereof. Discovery of Simpler Designed and Potent Trioxacarcin Analogues.

Science.gov (United States)

Nicolaou, K C; Chen, Pengxi; Zhu, Shugao; Cai, Quan; Erande, Rohan D; Li, Ruofan; Sun, Hongbao; Pulukuri, Kiran Kumar; Rigol, Stephan; Aujay, Monette; Sandoval, Joseph; Gavrilyuk, Julia

2017-11-01

A streamlined total synthesis of the naturally occurring antitumor agents trioxacarcins is described, along with its application to the construction of a series of designed analogues of these complex natural products. Biological evaluation of the synthesized compounds revealed a number of highly potent, and yet structurally simpler, compounds that are effective against certain cancer cell lines, including a drug-resistant line. A novel one-step synthesis of anthraquinones and chloro anthraquinones from simple ketone precursors and phenylselenyl chloride is also described. The reported work, featuring novel chemistry and cascade reactions, has potential applications in cancer therapy, including targeted approaches as in antibody-drug conjugates.

Synthesis of new Technetium 99 agents from aryl piperozine derivatives

International Nuclear Information System (INIS)

Zenati, Kaouther

2012-01-01

This work arises in the context of developing specific radiopharmaceuticals for serotoninergic 5-HT 1A receptors, for scintigraphic imaging by SPECT. these being involved in several neuropathology. Starting from new derivative of Technetium cytectrene bearing the methoxyphenyl piperazine moiety that have revealed an impressive brain uptake (2.47 pour cent ID/G), we thought to obtain an other radiocomplexe characterized by a more stable brain retention. To do this we added a spacer amino propyl to the first ligand 1-((2methoxyphenyl) piperazine carboxamide ferrocene, thus obtaining 1(3-aminopropyl) 4 (2-methoxyphenyl piperazine) ferrocene carboxamide. We report here the synthesis of the tricarbonyl 99mT c radioligand, its characterization and its biological study. The biodistribution is characterized by a very large uptake in the lungs and relatively slow depuration.Brain absorption is reduced compared to the analogue of origin with equivalent cerebral retention time.

Toward Developing Made-to-Order Metal-Organic Frameworks: Design, Synthesis and Applications

KAUST Repository

Ashri, Lubna Y.

2016-05-26

Synthesis of materials with certain properties for targeted applications is an ongoing challenge in materials science. One of the most interesting classes of solid-state materials that have been recently introduced with the potential to address this is metal-organic frameworks (MOFs). MOFs chemistry offers a higher degree of control over materials to be synthesized utilizing various new design strategies, such as the molecular building blocks (MBBs) and the supermolecular building layers (SBLs) approaches. Depending on using predetermined building blocks, these strategies permit the synthesis of MOFs with targeted topologies and enable fine tuning of their properties. This study examines a number of aspects of the design and synthesis of MOFs while exploring their possible utilization in two diverse fields related to energy and pharmaceutical applications. Concerning MOFs design and synthesis, the work presented here explores the rational design of various MOFs with predicted topologies and tunable cavities constructed by pillaring pre-targeted 2-periodic SBLs using the ligand-to-axial and six-connected axial-to-axial pillaring strategies. The effect of expanding the confined spaces in prepared MOFs or modifying their functionalities, while preserving the underlying network topology, was investigated. Additionally, The MBBs approach was employed to discover new modular polynuclear rare earth (RE)-MBBs in the presence of different angular polytopic ligands containing carboxylate and nitrogen moieties with the aid of a modulator. The goal was to assess the diverse possible coordination modes and construct highly-connected nets for utility in the design of new MOFs and enhance the predictability of structural outcomes. The effect of adjusting ligands’ length-to-width ratio on the prepared MOFs was also evaluated. As a result, the reaction conditions amenable for reliable formation of the unprecedented octadecanuclear, octanuclear and double tetranuclear RE-MBBs were

Synthesis and design of optimal biorefinery

DEFF Research Database (Denmark)

Cheali, Peam

analysed to enable risk-aware decision making. Theapplication of the developed analysis and decision support toolbox is highlightedthrough relevant biorefinery case studies: bioethanol, biogasoline or biodiesel production; algal biorefinery; and bioethanol-upgrading concepts are presented. This development...... environment. These challenges motivate thedevelopment of sustainable technologies for processing renewable feedstock for the production of fuels, chemicals and materials in what is commonly known as a biorefinery. The biorefinery concept is a term to describe one or more processes whichproduce various...... products from bio-based feedstock. Since there are several bio-basedfeedstock sources, this has motivated development of different conversion concepts producing various desired products. This results in a number of challenges for the synthesis and design of the optimal biorefinery concept at the early...

Silica-Supported Polyphosphoric Acid in the Synthesis of 4-Substituted Tetrahydroisoquinoline Derivatives

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Iliyan Ivanov

2013-02-01

Full Text Available We report herein an application of an α-amidoalkylation reaction, as an alternative efficient synthesis of 4-aryl- and 4-methyl-1,2,3,4-tetrahydroisoquinoline derivatives. The amides required for this purpose would result from reaction of aminoacetaldehyde dimethylacetal with different substituted benzenes in polyphosphoric acid, followed by acylation of the obtained amines with different acid chlorides or sulfochlorides. We compared the cyclisation step using conventional (milieu of acetic-trifluoracetic acid = 4:1 and solid supported reagents (SiO2/PPA, as recovered, regenerated and reused without loss of its activity catalyst. We found that in comparison to conventional methods, the yields of the reaction are greater and the reaction time is shorter.

4'-Methyl derivatives of 5-MOP and 5-MOA: synthesis, photoreactivity, and photobiological activity.

Science.gov (United States)

Gia, O; Anselmo, A; Conconi, M T; Antonello, C; Uriarte, E; Caffieri, S

1996-10-25

The synthesis and photobiological activity of four new 4'-methyl derivatives of 5-MOP (5-methoxypsoralen) and 5-MOA (5-methoxyangelicin), i.e., 4,4'-dimethyl-5-methoxypsoralen, 3,4'-dimethyl-5-methoxypsoralen, 4,4'-dimethyl-5-methoxyangelicin, and 3,4'-dimethyl-5-methoxyangelicin, are described. All these compounds photobind efficiently to DNA. The DNA-photobinding process was investigated using various nucleic acid structures such as double-helix DNA, bacterial DNA, and synthetic polydeoxyribonucleotides. Photoreaction experiments showed that, unlike 8-MOP (8-methoxypsoralen) and 5-MOP, both angular derivatives bind thymine and cytosine with the same efficiency. The principal nucleoside-psoralen monoadducts were isolated and characterized after enzymatic digestion or acid hydrolysis. Biological activity studies revealed a good correlation with the extent of covalent photoaddition. Moreover, the two angular derivatives and the 4,4'-dimethyl-5-methoxypsoralen were unable to induce skin erythema, in striking contrast with the reference drugs, 8-MOP and 5-MOP; only the 3,4'-dimethyl-5-methoxypsoralen caused erythema, although to a substantially lower extent than that induced by the two parent compounds.

The effect of purine phosphonomethoxyalkyl derivatives on DNA synthesis in Cho Chinese hamster cells

Energy Technology Data Exchange (ETDEWEB)

Stetina, R [Institute of Experimental Medicine, Laboratory of Developmental Toxicology, Academy of Sciences of Czech Republic, 51783 Olesnice v Orlickych horach (Czech Republic); Votruba, I; Holy, A; Merta, A [Institute of Organic Chemistry and Biochemistry, Academy of Sciences of Czech Republic (Czech Republic)

1994-12-31

The inhibition of incorporation of {sup 3}H-thymidine and the changes of the rate of nascent DNA chain elongation were investigated in Cho Chinese hamster cells treated with (S)-(3-hydroxy-2-phosphonomethoxypropyl) (HPMP) and N-(2-phosphonomethoxyethyl) (PME) derivatives of adenine (A), guanine (G) and 2,6-diaminopurine (DAP). No direct correlation was observed in PME and HPMP derivatives between cytotoxicity, inhibition of {sup 3}H-thymidine incorporation and inhibition of nascent DNA chain elongation. The highest cytotoxicity and inhibition of DNA synthesis were caused by PMEG. The limited extent of inhibition of DNA elongation was encountered in the case of HPMPG and HPMPA. With PMEA, weak inhibition of elongation of DNA was observed only after a prolonged exposure (6 h). None of the investigated drugs induced DNA breaks. (author) 4 figs., 23 refs.

Integration of thermodynamic insights and MINLP optimisation for the synthesis, design and analysis of process flowsheets

DEFF Research Database (Denmark)

Hostrup, Martin; Gani, Rafiqul; Kravanja, Zdravko

1999-01-01

This paper presents an integrated approach to the solution of process synthesis, design and analysis problems. Integration is achieved by combining two different techniques, synthesis based on thermodynamic insights and structural optimization together with a simulation engine and a properties pr...

Controlled synthesis of the tricontinuous mesoporous material IBN-9 and its carbon and platinum derivatives

KAUST Repository

Zhao, Yunfeng

2011-08-23

Controlled synthesis of mesoporous materials with ultracomplicated pore configurations is of great importance for both fundamental research of nanostructures and the development of novel applications. IBN-9, which is the only tricontinuous mesoporous silica with three sets of interpenetrating three-dimensional channel systems, appears to be an excellent model mesophase for such study. The extensive study of synthesis space diagrams proves mesophase transition among the cylindrical MCM-41, tricontinuous IBN-9 and bicontinuous MCM-48, and also allows a more precise control of phase-pure synthesis. On the other hand, rational design of structure-directing agents offers a possibility to extend the synthesis conditions of IBN-9, as well as tailor its pore size. Moreover, an unprecedented helical structure consisting of twisted 3-fold interwoven mesoporous channels is reported here for the first time. The unique tricontinuous mesostructure of IBN-9 has been well-replicated by other functional materials (e.g., carbon and platinum) via a "hard- templating" synthesis route. The obtained carbon material possesses large surface area (∼1900 m2/g), high pore volume (1.56 cm 3/g), and remarkable gas adsorption capability at both cryogenic temperatures and room temperature. The platinum material has an ordered mesostructure composed of highly oriented nanocrystals. © 2011 American Chemical Society.

The Synthesis Approach to Analysing Educational Design Dataset: Application of Three Scaffolds to a Learning by Design Task for Postgraduate Education Students

Science.gov (United States)

Thompson, Kate; Carvalho, Lucila; Aditomo, Anindito; Dimitriadis, Yannis; Dyke, Gregory; Evans, Michael A.; Khosronejad, Maryam; Martinez-Maldonado, Roberto; Reimann, Peter; Wardak, Dewa

2015-01-01

The aims of the Synthesis and Scaffolding Project were to understand: the role of specific scaffolds in relation to the activity of learners, and the activity of learners during a collaborative design task from multiple perspectives, through the collection and analysis of multiple streams of data and the adoption of a synthesis approach to the…

A novel gait-based synthesis procedure for the design of 4-bar exoskeleton with natural trajectories

Directory of Open Access Journals (Sweden)

Ramanpreet Singh

2018-01-01

The Translational Potential of this Article: Many hospitals and individuals have used the immobile and portable rehabilitation devices. These devices involve mechanisms, and the design of mechanism plays a vital role in the functioning of these devices; therefore, we have developed a new synthesis procedure for the design of the mechanism. Besides synthesis procedure, a mechanism is developed that can be used in the rehabilitation devices, bipeds, exoskeletons, etc., to benefit the society.

Efficient synthesis of a fluorine-18 labeled biotin derivative.

Science.gov (United States)

Claesener, Michael; Breyholz, Hans-Jörg; Hermann, Sven; Faust, Andreas; Wagner, Stefan; Schober, Otmar; Schäfers, Michael; Kopka, Klaus

2012-11-01

The natural occurring vitamin biotin, also known as vitamin H or vitamin B(7), plays a major role in various metabolic reactions. Caused by its high binding affinity to the protein avidin with a dissociation constant of about 10(-15)M the biotin-avidin system was extensively examined for multiple applications. We have synthesized a fluorine-18 labeled biotin derivative [(18)F]4 for a potential application in positron emission tomography (PET). Mesylate precursor 3 was obtained by an efficient two-step reaction via a copper catalyzed azide-alkyne cycloaddition (CuAAC) from easily accessible starting materials. [(18)F]4 was successfully synthesized by a nucleophilic radiofluorination of precursor 3. A biodistribution study by means of small-animal PET imaging in wt-mice was performed and serum stability was examined. Compound [(18)F]4 was obtained from precursor compound 3 with an average specific activity of 16GBq/μmol within 45min and a radiochemical yield of 45±5% (decay corrected). [(18)F]4 demonstrated only negligible decomposition in human serum. A qualitative binding study revealed the high affinity of the synthesized biotin derivative to avidin. Blocking experiments with native biotin showed that binding was site-specific. Biodistribution studies showed that [(18)F]4 was cleared quickly and efficiently from the body by hepatobiliary and renal elimination. An efficient synthesis for [(18)F]4 was established. In vivo characteristics were determined and demonstrated the pharmacokinetic behaviour of [(18)F]4. Copyright © 2012 Elsevier Inc. All rights reserved.

Biomimetic synthesis of cellular SiC based ceramics from plant ...

Indian Academy of Sciences (India)

Unknown

SiC based materials so derived can be used in structural applications and in designing high temperature filters and catalyst supports. Keywords. Biomimetic synthesis; carbonaceous biopreform; biomorphic Si–SiC ceramic composites; porous cellular SiC ceramics. 1. Introduction. In recent years, there has been tremendous ...

Structure-activity relationship of new antimalarial 1-aryl-3-susbtituted propanol derivatives: Synthesis, preliminary toxicity profiling, parasite life cycle stage studies, target exploration, and targeted delivery.

Science.gov (United States)

Quiliano, Miguel; Pabón, Adriana; Moles, Ernest; Bonilla-Ramirez, Leonardo; Fabing, Isabelle; Fong, Kim Y; Nieto-Aco, Diego A; Wright, David W; Pizarro, Juan C; Vettorazzi, Ariane; López de Cerain, Adela; Deharo, Eric; Fernández-Busquets, Xavier; Garavito, Giovanny; Aldana, Ignacio; Galiano, Silvia

2018-05-25

Design, synthesis, structure-activity relationship, cytotoxicity studies, in silico drug-likeness, genotoxicity screening, and in vivo studies of new 1-aryl-3-substituted propanol derivatives led to the identification of nine compounds with promising in vitro (55, 56, 61, 64, 66, and 70-73) and in vivo (66 and 72) antimalarial profiles against Plasmodium falciparum and Plasmodium berghei. Compounds 55, 56, 61, 64, 66 and 70-73 exhibited potent antiplasmodial activity against chloroquine-resistant strain FCR-3 (IC 50 s activity in chloroquine-sensitive and multidrug-resistant strains (IC 50 s antimalarial compounds. Copyright © 2018 Elsevier Masson SAS. All rights reserved.

Synthesis and Bioactivity of N-Benzoyl-N'-[5-(2'-substituted phenyl-2-furoyl] Semicarbazide Derivatives

Directory of Open Access Journals (Sweden)

Zining Cui

2010-06-01

Full Text Available In order to find novel chitin synthesis inhibitors (CSIs with good activity, benzoylphenylurea, a typical kind of CSIs, was chosen as the lead compound and 15 novel derivatives containing furan moieties were designed by converting the urea linkage of benzoylphenylureas into a semicarbazide and changing the aniline part into furoyl groups. The title compounds were synthesized by the reaction of substituted benzoyl isocyanates with 5-(substituted phenyl-2-furoyl hydrazine, and the structures were confirmed by IR, 1H-NMR, elemental analysis and single crystal X-ray diffraction analyses (compound E2. The bioassay results indicated that the title compounds exhibit good insecticidal activity, especially towards Plutella xylostella L., but had lower fungicidal activity. Inspiringly, the title compounds possessed obvious anticancer activity against human promyelocytic leukemic cell line (HL-60, and some of the title compounds also had activity against human hepatocellular carcinoma cell line (Bel-7402, human gastric carcinoma cell line (BGC-823, and human nasopharyngeal carcinoma cell line (KB. The results indicated that the linkage in the lead compounds was important to the bioactivity and spectra. The modification on the urea linkage is an effective strategy to discover new pesticide and drug candidates.

Synthesis and Biological Activity Evaluation of Novel Heterocyclic Pleuromutilin Derivatives

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Yunpeng Yi

2017-06-01

Full Text Available A series of pleuromutilin derivatives were synthesized by two synthetic procedures under mild reaction conditions and characterized by Nuclear Magnetic Resonance (NMR, Infrared Spectroscopy (IR, and High Resolution Mass Spectrometer (HRMS. Most of the derivatives with heterocyclic groups at the C-14 side of pleuromutilin exhibited excellent in vitro antibacterial activities against Staphylococcus aureus, methicillin-resistant Staphylococcus aureus (MRSA, methicillin-resistant Staphylococcus epidermidis (MRSE, and vancomycin-resistant Enterococcus (VRE in vitro antibacterial activity. The synthesized derivatives which contained pyrimidine rings, 3a, 3b, and 3f, displayed modest antibacterial activities. Compound 3a, the most active antibacterial agent, displayed rapid bactericidal activity and affected bacterial growth in the same manner as that of tiamulin fumarate. Moreover, molecular docking studies of 3a and lefamulin provided similar information about the interactions between the compounds and 50S ribosomal subunit. The results of the study show that pyrimidine rings should be considered in the drug design of pleuromutilin derivatives.

Synthesis and physical-chemical properties of functional derivatives of 3-benzyl-8-propylxanthinyl-7-acetic acid

Directory of Open Access Journals (Sweden)

E. K. Mikhal’chenko

2017-08-01

Full Text Available Introduction. Synthetic research of new biologically active compounds occupies an important place in modern pharmaceutical science.Thus it is important to develop techniques for the biologically active substances functionalization. Esters and amides take special place among the variety of functional derivatives of organic acids,. These fragments are well-known pharmacophores and could be found in a wide range of drugs. Thus, the nootropic agent pyracetam is 2-oxo-1-pyrolidineacetamide, and is the selective antagonist of β-adrenoreceptores; atenolol is a derivative of benzeneacetamide. Substituted acetamide and ester fragments are also present in the structures of aprofen, spasmolitin, acetylidine and β-lactam cephalosporins and penicillins antibiotics.Aim of our research was the synthetic method development for functional derivatives of 3-benzyl-8-propylxanthinyl-7-acetic acid and the study of their physical-chemical properties. Materials and methods. Melting points were determined using capillary method on DMP (M. 1Н NMR-spectra were recorded by Varian Mercury VX-200 device (company «Varian» – USA solvent – (DMSO-d6, internal standard – ТМS. Elemental analysis of obtained compounds was produced on device Elementar Vario L cube. Chemical shifts were reported in ppm (parts per million values. Infrared (IR spectra were measured on a Bruker Alpha instrument using a potassium bromide (KBr disk, scanning from 400 to 4000 cm-1. Results and discussion. We selected 3-benzyl-8-propylxanthinyl-7-acetic acid as initial compound for our study. For synthesis of hexyl, heptyl, octyl, nonyl, decyl and benzyl esters of 3-benzyl-8-propylxanthinyl-7-acetic acid we used alternative method, that included alkylation of sodium salts of acids with alkyl halogens. Reaction was made at DMF medium by reflux of reagents. Next stage of our research was the synthesis of amides of 3-beznyl-8-propylxanthinyl-7-acetic acid by the reaction of ethyl or propyl esters

Synthesis of acetylcholine from choline derived from phosphatidylcholine in a human neuronal cell line

International Nuclear Information System (INIS)

Blusztajn, J.K.; Liscovitch, M.; Richardson, U.I.

1987-01-01

Cholinergic neurons are unique among cells since they alone utilize choline not only as a component of major membrane phospholipids, such as phosphatidylcholine (Ptd-Cho), but also as a precursor of their neurotransmitter acetylcholine (AcCho). It has been hypothesized that choline-phospholipids might serve as a storage pool of choline for AcCho synthesis. The selective vulnerability of cholinergic neurons in certain neurodegenerative diseases (e.g., Alzheimer disease, motor neuron disorders) might result from the abnormally accelerated liberation of choline (to be used a precursor of AcCho) from membrane phospholipids, resulting in altered membrane composition and function and compromised neuronal viability. However, the proposed metabolic link between membrane turnover and AcCho synthesis has been difficult to demonstrate because of the heterogeneity of the preparations used. Here the authors used a population of purely cholinergic cells (human neuroblastomas, LA-N-2), incubated in the presence of [methyl- 3 H]methionine to selectively label PtdCho synthesized by methylation of phosphatidylethanolamine, the only pathway of de novo choline synthesis. Three peaks of radioactive material that cochromatographed with authentic AcCho, choline, and phosphocholine were observed when the water-soluble metabolites of the [ 3 H]PtdCho were purified by high-performance liquid chromatography. The results demonstrate that AcCho can be synthesized from choline derived from the degradation of endogenous PtdCho formed de novo by methylation of phosphatidylethanolamine

Design, synthesis, and evaluation of 4,6-diaminonicotinamide derivatives as novel and potent immunomodulators targeting JAK3.

Science.gov (United States)

Nakajima, Yutaka; Aoyama, Naohiro; Takahashi, Fumie; Sasaki, Hiroshi; Hatanaka, Keiko; Moritomo, Ayako; Inami, Masamichi; Ito, Misato; Nakamura, Koji; Nakamori, Fumihiro; Inoue, Takayuki; Shirakami, Shohei

2016-10-01

In organ transplantation, T cell-mediated immune responses play a key role in the rejection of allografts. Janus kinase 3 (JAK3) is specifically expressed in hematopoietic cells and associated with regulation of T cell development via interleukin-2 signaling pathway. Here, we designed novel 4,6-diaminonicotinamide derivatives as immunomodulators targeting JAK3 for prevention of transplant rejection. Our optimization of C4- and C6-substituents and docking calculations to JAK3 protein confirmed that the 4,6-diaminonicotinamide scaffold resulted in potent inhibition of JAK3. We also investigated avoidance of human ether-a-go-go related gene (hERG) inhibitory activity. Selected compound 28 in combination with tacrolimus prevented allograft rejection in a rat heterotopic cardiac transplantation model. Copyright © 2016 Elsevier Ltd. All rights reserved.

Circuit architecture derivation starting from a formal requirements specification considering a DDS as example

Science.gov (United States)

Garbe, H.; Richter, R.; Jentschel, H.-J.

2004-05-01

Based on a formal specification of a direct digital synthesis (DDS) and assuming the availability of a set of possible circuit architectures we derive a customised system configuration. e calculate the design parameters that can be used for the specification to synthesise the circuit components. We show how the derived parameters and the selected IC technology influence the complexity of the circuit implementation.

Design and application of natural product derived probes for activity based protein profiling

OpenAIRE

Battenberg, Oliver Alexander

2015-01-01

The identification of new antibacterial protein targets by activity based protein profiling (ABPP) is an important approach to face the increasing emergence of resistant bacteria. The scope of this work focuses on three new strategies for the labeling of antibacterial protein-targets with natural product derived ABPP-probes: A.) Evaluation of the intrinsic photo-reactivity of α-pyrones and pyrimidones for use as photo-crosslinkers. B.) Synthesis of a benzophenone-tag that combines photo-cross...

Synthesis and Design of a Sustainable CO2 Utilization Network

DEFF Research Database (Denmark)

Frauzem, Rebecca; Gani, Rafiqul

In response to increasing regulations and concern about the impact of greenhouse gases on the environment, carbon dioxide (CO2) emissions are targeted for reduction. One method is the conversion of CO2 to useful compounds via chemical reactions. However, conversion is still in its infancy...... and requires work for implementation at an industrial level. One aspect of this is the development of a methodology for the formulation and optimization of sustainable conversion processes. This methodology follows three stages for the process synthesis, design and more sustainable design. Using...

Fast Synthesis of Gibbsite Nanoplates and Process Optimization using Box-Behnken Experimental Design

Energy Technology Data Exchange (ETDEWEB)

Zhang, Xin; Zhang, Xianwen; Graham, Trenton R.; Pearce, Carolyn I.; Mehdi, Beata L.; N' Diaye, Alpha T.; Kerisit, Sebastien N.; Browning, Nigel D.; Clark, Sue B.; Rosso, Kevin M.

2017-10-26

Developing the ability to synthesize compositionally and morphologically well-defined gibbsite particles at the nanoscale with high yield is an ongoing need that has not yet achieved the level of rational design. Here we report optimization of a clean inorganic synthesis route based on statistical experimental design examining the influence of Al(OH)3 gel precursor concentration, pH, and aging time at temperature. At 80 oC, the optimum synthesis conditions of gel concentration at 0.5 M, pH at 9.2, and time at 72 h maximized the reaction yield up to ~87%. The resulting gibbsite product is composed of highly uniform euhedral hexagonal nanoplates within a basal plane diameter range of 200-400 nm. The independent roles of key system variables in the growth mechanism are considered. On the basis of these optimized experimental conditions, the synthesis procedure, which is both cost-effective and environmentally friendly, has the potential for mass production scale-up of high quality gibbsite material for various fundamental research and industrial applications.

One-pot synthesis and antiproliferative activity of novel double-modified derivatives of the polyether ionophore monensin A.

Science.gov (United States)

Klejborowska, Greta; Maj, Ewa; Wietrzyk, Joanna; Stefańska, Joanna; Huczyński, Adam

2018-05-02

Monensin A (MON) is a polyether ionophore antibiotic, which shows a wide spectrum of biological activity. New MON derivatives such as double-modified ester-carbonates and double-modified amide-carbonates were obtained by a new and efficient one-pot synthesis with triphosgene as the activating reagent and the respective alcohol or amine. All new derivatives were tested for their antiproliferative activity against two drug-sensitive (MES-SA, LoVo) and two drug-resistant (MES-SA/DX5, LoVo/DX) cancer cell lines, and were also studied for their antimicrobial activity against different Staphylococcus aureus and Staphylococcus epidermidis bacterial strains. For the first time, the activity of MON and its derivatives against MES-SA and MES-SA/DX5 were evaluated. © 2018 John Wiley & Sons A/S.

Robust Temperature Control of a Thermoelectric Cooler via μ -Synthesis

Science.gov (United States)

Kürkçü, Burak; Kasnakoğlu, Coşku

2018-02-01

In this work robust temperature control of a thermoelectric cooler (TEC) via μ -synthesis is studied. An uncertain dynamical model for the TEC that is suitable for robust control methods is derived. The model captures variations in operating point due to current, load and temperature changes. A temperature controller is designed utilizing μ -synthesis, a powerful method guaranteeing robust stability and performance. For comparison two well-known control methods, namely proportional-integral-derivative (PID) and internal model control (IMC), are also realized to benchmark the proposed approach. It is observed that the stability and performance on the nominal model are satisfactory for all cases. On the other hand, under perturbations the responses of PID and IMC deteriorate and even become unstable. In contrast, the μ -synthesis controller succeeds in keeping system stability and achieving good performance under all perturbations within the operating range, while at the same time providing good disturbance rejection.

Synthesis and Spectroscopic Characterization of Two Tetrasubstituted Cationic Porphyrin Derivatives

Directory of Open Access Journals (Sweden)

Newton M. Barbosa Neto

2011-07-01

Full Text Available An imidazolium tetrasubstituted cationic porphyrin derivative (the free base and its Zn(II complex with five-membered heterocyclic groups in the meso-positions were synthesized using microwave irradiation, and the compounds obtained characterized by 1H-NMR and mass spectrometry. We observed that under microwave irradiation the yield is similar to when the synthesis is performed under conventional heating, however, the time required to prepare the porphyrins decreases enormously. In order to investigate the electronic state of these compounds, we employed UV-Vis and fluorescence spectroscopy combined with quantum chemical calculations. The results reveal the presence, in both compounds, of a large number of electronic states involving the association between the Soret and a blue-shifted band. The Soret band in both compounds also shows a considerable solvent dependence. As for emission, these compounds present low quantum yield at room temperature and no solvent influence on the fluorescence spectra was observed.

Guided synthesis of accumulative solutions for the conceptual design of an efficient stove working with biomass

International Nuclear Information System (INIS)

Álvarez Cabrales, Alexis; Gaskins Espinosa, Benjamín Gabriel; Pérez Rodríguez, Roberto; Simeón Monet, Rolando Esteban

2014-01-01

The conceptual design is closely related to a product functional structure and the search of solution principles for its definition. This work exposes an accumulative method for the traceability of the functional structure that implements the guided conceptual synthesis of solutions in the preliminary analysis of this designing process stage. The method constitutes a contribution to Pahls and Beitzs classic design model. In it, the functional information system is manipulated, providing the designer with a help so that he can examine the different solutions that are obtained, giving him the possibility of selecting the most convenient one. The guided analysis of the accumulative solutions synthesis is illustrated by means of the conceptual design of an efficient stove working with biomass. (author)

Synthesis, physical-chemical and biological properties of 7-benzyl-3-methyl-8-thioxanthine derivatives

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D. H. Ivanchenko

2017-12-01

Full Text Available Introduction . Interest to the problem of creating new effective antimicrobial agents among xanthine derivatives does not decrease. Primarily, this is due to the increasing of microbial resistance to conventional antimicrobial agents and the emergence of their new strains. In recent years interest to the therapeutic use of antioxidants in the treatment of diseases associated with oxidative stress has increased. The aim of this work is to elaborate simple laboratory methods of 7-benzyl-3-methyl-8-thioxanthine derivatives synthesis, unspecified in scientific papers earlier, and to study their physical, chemical and biological properties. Materials and methods. The melting point has been determined with the help of an open capillary method with PTP-M device. Elemental analysis has been performed with the help of the instrument Elementar Vario L cube, NMR-spectra have been taken on a spectrometer Bruker SF-400 (operating frequency of 400 MHz, solvent DMSO, internal standard – TMS. Study of antimicrobial and antifungal activity of synthesized compounds has been performed by two-fold serial dilution method. Standard test strains have been used for the study: Escherichia coli ATCC 25922, Staphylococcus aureus ATCC 25923, Pseudomonas aeruginosa ATCC 27853, Candida albicans ATCC 885-653. Dimethylsulfoxide was used as the solvent of the compounds. Results. Under short-time heating up of the initial 7-benzyl-3-methyl-8-thioxanthine with alkyl, alkenyl, benzyl halides or heteroalkylchlorides in a water-propanol-2 mixture in the presence of an equimolar amount of sodium hydroxide leads to the formation of 8-S-substituted of 7-benzyl-3-methylxanthines. Structure of synthesized compounds was definitely proved by NMR-spectroscopy. We conducted primary screening research of antimicrobial activity of 7-benzyl-3-methyl-8-thioxanthine derivatives, which revealed moderate and weak activity in concentrations 50-100 mcg/ml. Most of the obtained compounds showed a

Biological relevance and synthesis of C-substituted morpholine derivatives

NARCIS (Netherlands)

Wijtmans, R.; Vink, M.K.S.; Schoemaker, H.E.; Delft, F.L. van; Blaauw, R.H.; Rutjes, F.P.J.T.

2004-01-01

C-Functionalized morpholines are found in a variety of natural products and biologically active compounds, but have also for other reasons been applied in organic synthesis. This review deals with the biological relevance of C-substituted morpholines, their synthesis and important applications in

New Sorafenib Derivatives: Synthesis, Antiproliferative Activity Against Tumour Cell Lines and Antimetabolic Evaluation

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Branka Zorc

2012-01-01

Full Text Available Sorafenib is a relatively new cytostatic drug approved for the treatment of renal cell and hepatocellular carcinoma. In this report we describe the synthesis of sorafenib derivatives 4a–e which differ from sorafenib in their amide part. A 4-step synthetic pathway includes preparation of 4-chloropyridine-2-carbonyl chloride hydrochloride (1, 4-chloro-pyridine-2-carboxamides 2a–e, 4-(4-aminophenoxy-pyridine-2-carboxamides 3a–e and the target compounds 4-[4-[[4-chloro-3-(trifluoromethylphenyl]carbamoylamino]-phenoxy]-pyridine-2-carboxamides 4a–e. All compounds were fully chemically characterized and evaluated for their cytostatic activity against a panel of carcinoma, lymphoma and leukemia tumour cell lines. In addition, their antimetabolic potential was investigated as well. The most prominent antiproliferative activity was obtained for compounds 4a–e (IC50 = 1-4.3 μmol·L−1. Their potency was comparable to the potency of sorafenib, or even better. The compounds inhibited DNA, RNA and protein synthesis to a similar extent and did not discriminate between tumour cell lines and primary fibroblasts in terms of their anti-proliferative activity.

Design, Synthesis and DFT/DNP Modeling Study of New 2-Amino-5-arylazothiazole Derivatives as Potential Antibacterial Agents

Directory of Open Access Journals (Sweden)

Sraa Abu-Melha

2018-02-01

Full Text Available A new series of 2-amino-5-arylazothiazole derivatives has been designed and synthesized in 61–78% yields and screened as potential antibacterial drug candidates against the Gram negative bacterium Escherichia coli. The geometry of the title compounds were being studied using the Material Studio package and semi-core pseudopods calculations (dspp were performed with the double numerica basis sets plus polarization functional (DNP to predict the properties of materials using the hybrid FT/B3LYP method. Modeling calculations, especially the (EH-EL difference and the energetic parameters revealed that some of the title compounds may be promising tools for further research work and the activity is structure dependent.

A green synthetic approach toward the synthesis of structurally diverse spirooxindole derivative libraries under catalyst-free conditions.

Science.gov (United States)

Kausar, Nazia; Masum, Abdulla Al; Islam, Md Maidul; Das, Asish R

2017-05-01

A catalyst-free green methodology for the synthesis of pharmacologically important spirooxindole derivatives has been developed by a three-component domino reaction between isatin, various amino compounds, and 1,3-dicarbonyl or 3-phenylisoxazolone compounds in ethyl L-lactate medium at room temperature. This new efficient synthetic method facilitated the formation of a wide range of biologically significant spirooxindole derivatives (including 17 new spirooxindoles) under very mild conditions. The cytotoxic activity of one of the isoxazole-fused spirooxindoles was evaluated in MDA-MB 468 breast cancer cell line. It was found that cell survivability decreases with increasing concentration of the selected compound in MDA-MB 468 breast cancer cells.

Novel Bifunctional Quinolonyl Diketo Acid Derivatives as HIV-1 Integrase Inhibitors: Design, Synthesis, Biological Activities and Mechanism of Action

Science.gov (United States)

Di Santo, Roberto; Costi, Roberta; Roux, Alessandra; Artico, Marino; Lavecchia, Antonio; Marinelli, Luciana; Novellino, Ettore; Palmisano, Lucia; Andreotti, Mauro; Amici, Roberta; Galluzzo, Clementina Maria; Nencioni, Lucia; Palamara, Anna Teresa; Pommier, Yves; Marchand, Christophe

2008-01-01

The virally encoded integrase protein is an essential enzyme in the life cycle of the HIV-1 virus and represents an attractive and validated target in the development of therapeutics against HIV infection. Drugs that selectively inhibit this enzyme, when used in combination with inhibitors of reverse transcriptase and protease, are believed to be highly effective in suppressing the viral replication. Among the HIV-1 integrase inhibitors, the β-diketo acids (DKAs) represent a major lead for anti-HIV-1drug development. In this study, novel bifunctional quinolonyl diketo acid derivatives were designed, synthesized and tested for their inhibitory ability against HIV-1 integrase. The compounds are potent inhibitors of integrase activity. Particularly, derivative 8 is a potent IN inhibitor for both steps of the reaction (3′-processing and strand transfer) and exhibits both high antiviral activity against HIV-1 infected cells and low cytotoxicity. Molecular modeling studies provide a plausible mechanism of action, which is consistent with ligand SARs and enzyme photo-crosslinking experiments. PMID:16539381

Studies on the Synthesis of Etodolac Derivatives as Potential Anti-inflammatory Agents

Energy Technology Data Exchange (ETDEWEB)

Cho, H.; Chung, Y.S. [Department of Chemistry, Chungbuk Natiojal University (Korea); Jang, H.D. [Department of Chemical Engineering, Seoul National Polytechnic University (Korea); Ryu, S.R. [Department of Chemical Engineering, Dae Bul University (Korea)

1999-02-01

For the synthesis of new anti-inflammatory agents as indol derivatives, we have synthesized a-benzoyl-1-ethyl-1,3,4,9-tetrahydro-8-ethyl-9-(N-benzoyl)pyrano[3,4-b]indole-= 1-acetic acid methyl ester. It was a new method for a-substituted etodolac carboxylic acid. The synthetic process was composed of four steps, and 7-ethylindole and oxalyl chloride were used as starting materials. The third step, cyclization was carried out by addition of borontrifluoride diethyl etherate in 66% yield. The step of reduction and cyclization were simplified successfully. The final product, a-benzoyl-1-ethyl-1,3,4,9-tetrahydropyrano[3,4-b]indole-1-acetate (etodollic acid methyl ester) and benzoyl chloride. 14 refs., 3 figs.

Design and synthesis of multipurpose batch plant using a robust scheduling platform

CSIR Research Space (South Africa)

Seid, ER

2013-10-01

Full Text Available & Engineering Chemistry Research October 2012/ Vol. 52(46) Design and Synthesis of Multipurpose Batch Plants Using a Robust Scheduling Platform Esmael R. Seid † and Thokozani Majozi *†‡ † Department of Chemical Engineering, University of Pretoria...

SYNTHESIS AND CYTOTOXIC ACTIVITY OF CHALCONE DERIVATIVES ON HUMAN BREAST CANCER CELL LINES

Directory of Open Access Journals (Sweden)

Nuraini Harmastuti

2012-12-01

Full Text Available Chalcone, an α,β-unsaturated ketone, has been shown have many biological activities such as anticancer and antifungi. This research was conducted to synthesize the chalcone derivatives and to obtain their cytotoxic activity on human cervix cancer cell lines. Synthesis of chalcone and its derivatives, 4II-methylchalcone, 4II-methoxychalcone, and 3II,4II-dichlorochalcone was carried out using starting materials of benzaldehide and acetofenon, p-methylacetophenone, p-methoxyacetophenone, as well as m,p-dichloroacetophenone through Claisen Schmidt condensation catalized by NaOH in ethanol at 15 °C. The purity of synthesized compounds were analyzed by thin layer chromatography, melting range, and gas chromatography. Structure elucidations were conducted by UV spectrophotometer, IR spectrometer, 1H-NMR spectrometer, as well as mass spectrometer. Cytotoxic activities were determined by 3-[4,5-dimethylthiazol-2-yl]-2,5-diphenyltetrazolium bromide (MTT microculture tetrazolium viability assay. The results showed that chalcone and derivatives compounds have been able to be synthesized and purified and had the same structure as a predicted structure. Chalcone had highest cytotoxic activity compared to that of its derivatives, with the IC50 values of chalcone, 4II-methylchalcone, 4II-methoxychalcone, and 3II,4II-dichlorochalcone were 9.49, 14.79, 11.48, and 24.26 µg/mL respectively. It was concluded that methyl, methoxy as well as chlorine substitution at 3 II and 4II position decrease the cytotoxic activity of chalcone.

Synthesis and spectroscopic characterization of a fluorescent pyrrole derivative containing electron acceptor and donor groups

Science.gov (United States)

Almeida, A. K. A.; Monteiro, M. P.; Dias, J. M. M.; Omena, L.; da Silva, A. J. C.; Tonholo, J.; Mortimer, R. J.; Navarro, M.; Jacinto, C.; Ribeiro, A. S.; de Oliveira, I. N.

2014-07-01

The synthesis and fluorescence characterization of a new pyrrole derivative (PyPDG) containing the electron donor-acceptor dansyl substituent is reported. The effects of temperature and solvent polarity on the steady-state fluorescence of this compound are investigated. Our results show that PyPDG exhibits desirable fluorescent properties which makes it a promising candidate to be used as the photoactive material in optical thermometry and thermography applications. Further, the electrochemical and emission properties of polymeric films obtained from the oxidation polymerization of PyPDG are also analyzed.

Structure-based design of nitrosoureas containing tyrosine derivatives as potential antimelanoma agents.

Science.gov (United States)

Gadjeva, Vesselina

2002-04-01

Two new nitrosoureas (TNUs), containing tyrosine derivatives as carriers of nitrosourea cytotoxic group have been synthesised. The physicochemical properties such as half-life time (tau(0.5)), alkylating and carbamoylating activities were determined. The nitrosoureas showed a higher inhibiting effect on the DOPA-oxidase activity of mushroom tyrosinase than that of the antitumour drug N'-cyclohexyl-N-(2-chloroethyl)-N-nitrosourea (lomustine, CCNU). In vitro cytotoxic effects of newly synthesised tyrosine containing nitrosoureas have been studied and compared to those of CCNU. A higher cytotoxicity to B16 melanoma cells than to YAC-1 and to lymphocytes was demonstrated for the tyrosine containing nitrosoureas in comparison with CCNU. Based on the results presented, we accept that a new trend for synthesis of more selective and less toxic nitrosourea derivatives as potential antimelanomic drugs might be developed.

Synthesis of Netilmicin and Apramycin Derivatives for the Treatment of Multidrug-Resistant Infectious Diseases

Science.gov (United States)

Sonousi, Amr

The ever-growing bacterial resistance to existing antibiotics is alarming to humanity. Many researchers decided to revisit aminoglycosides with renewed emphasis on chemical modification as they have long been used as highly potent antibiotics for treating severe bacterial infections. The bactericidal effect of aminoglycosides is mainly due to protein synthesis inhibition by binding to the A-site of the bacterial ribosomes. However, the high potency and the broad spectrum of aminoglycosides has been outweighed by their side effects, especially ototoxicity, and by the resistance of pathogens. The goal of this research was the modification of existing aminoglycosides to develop derivatives which are less toxic and that evade resistance. The chapters in the thesis discuss the chemical synthesis as well as the biological evaluation of the newly synthesized analogs. This study has focused on the modification of aminoglycosides netilmicin and apramycin. Chapter one introduces the MDR bacterial infection problem and its influence. Chapter one also introduces the aminoglycosides elaborating their history, classifications, and their mechanism of action. The resistance mechanisms against aminoglycosides and their adverse effects, as well as the ways to prevent them are briefly explained. Chapter two discusses modifications of netilmicin at the 4'-position conducted with a view to reducing the ototoxicity but not the antibiotic activity, as was previously done in the 4,5-series with paromomycin. The antibacterial activity and antiribosomal activity of the six netilmicin derivatives synthesized were determined. The 4'-position is more sensitive to modification in 4,6-series than in the 4,5-series to the extent that such modifications are ineffective. Chapter two also highlights the use of phenyl triazenes as selective protecting groups for secondary amines in the presence of primary amines. Several polyamine substrates were selectively protected as phenyl triazenes, and primary

One-pot green synthesis of zinc oxide nano rice and its application as sonocatalyst for degradation of organic dye and synthesis of 2-benzimidazole derivatives

Science.gov (United States)

Paul, Bappi; Vadivel, Sethumathavan; Dhar, Siddhartha Sankar; Debbarma, Shyama; Kumaravel, M.

2017-05-01

In this paper, we report novel and green approach for one-pot biosynthesis of zinc oxide (ZnO) nanoparticles (NPs). Highly stable and hexagonal phase ZnO nanoparticles were synthesized using seeds extract from the tender pods of Parkia roxburghii and characterized by XRD, FT-IR, EDX, TEM, and N2 adsorption-desorption (BET) studies. The present method of synthesis of ZnO NPs is very efficient and cost effective. The powder XRD pattern furnished evidence for the formation of hexagonal close packing structure of ZnO NPs having average crystallite size 25.6 nm. The TEM image reveals rice shapes ZnO NPs are with an average diameter of 40-60 nm. The as-synthesized ZnO NPs has proved to be an excellent sonocatalysts for degradation of organic dye and synthesis of 2-benzimidazole derivatives.

A synthesis/design optimization algorithm for Rankine cycle based energy systems

International Nuclear Information System (INIS)

Toffolo, Andrea

2014-01-01

The algorithm presented in this work has been developed to search for the optimal topology and design parameters of a set of Rankine cycles forming an energy system that absorbs/releases heat at different temperature levels and converts part of the absorbed heat into electricity. This algorithm can deal with several applications in the field of energy engineering: e.g., steam cycles or bottoming cycles in combined/cogenerative plants, steam networks, low temperature organic Rankine cycles. The main purpose of this algorithm is to overcome the limitations of the search space introduced by the traditional mixed-integer programming techniques, which assume that possible solutions are derived from a single superstructure embedding them all. The algorithm presented in this work is a hybrid evolutionary/traditional optimization algorithm organized in two levels. A complex original codification of the topology and the intensive design parameters of the system is managed by the upper level evolutionary algorithm according to the criteria set by the HEATSEP method, which are used for the first time to automatically synthesize a “basic” system configuration from a set of elementary thermodynamic cycles. The lower SQP (sequential quadratic programming) algorithm optimizes the objective function(s) with respect to cycle mass flow rates only, taking into account the heat transfer feasibility constraint within the undefined heat transfer section. A challenging example of application is also presented to show the capabilities of the algorithm. - Highlights: • Energy systems based on Rankine cycles are used in many applications. • A hybrid algorithm is proposed to optimize the synthesis/design of such systems. • The topology of the candidate solutions is not limited by a superstructure. • Topology is managed by the genetic operators of the upper level algorithm. • The effectiveness of the algorithm is proved in a complex test case

Design and synthesis of plasmonic magnetic nanoparticles

International Nuclear Information System (INIS)

Lim, Jit Kang; Tilton, Robert D.; Eggeman, Alexander; Majetich, Sara A.

2007-01-01

Core-shell nanoparticles containing both iron oxide and gold are proposed for bioseparation applications. The surface plasmon resonance of gold makes it possible to track the positions of individual particles, even when they are smaller than the optical diffraction limit. The synthesis of water-dispersible iron oxide-gold nanoparticles is described. Absorption spectra show the plasmon peaks for Au shells on silica particles, suggesting that thin shells may be sufficient to impart a strong surface plasmon resonance to iron oxide-gold nanoparticles. Dark field optical microscopy illustrates the feasibility of single-particle detection. Calculations of magnetophoretic and drag forces for particles of different sizes reveal design requirements for effective separation of these small particles

Synthesis and Anticancer Activities of Glycyrrhetinic Acid Derivatives

Directory of Open Access Journals (Sweden)

Yang Li

2016-02-01

Full Text Available A total of forty novel glycyrrhetinic acid (GA derivatives were designed and synthesized. The cytotoxic activity of the novel compounds was tested against two human breast cancer cell lines (MCF-7, MDA-MB-231 in vitro by the MTT method. The evaluation results revealed that, in comparison with GA, compound 42 shows the most promising anticancer activity (IC50 1.88 ± 0.20 and 1.37 ± 0.18 µM for MCF-7 and MDA-MB-231, respectively and merits further exploration as a new anticancer agent.

Synthesis and antibacterial activity of some derivatives of 1,3,4-thia-dia-zol[3,2-a]pyrimidine

International Nuclear Information System (INIS)

Sangov, Z.G.

2004-01-01

The purpose of this work is direct synthesis of derivatives of 1,3,4-thia-dia-zol[3,2-a]pyrimidine containing functional groups in second and sixth position of cycle, studying antibacterial activity obtained compounds on culture fungus, typical for this region and searching for new high-effective biologically active matters with low toxicity which let wide assortment of medicinal preparations

A Green Method for Synthesis of 7H-thiazolo[3,2-b][1,2, 4]-triazin-7-one Derivatives as AChE Inhibitors

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Liu Sijie

2015-01-01

Full Text Available The authors study an efficient and green approach for the synthesis of 7H-thiazolo [3, 2-b][1,2,4]triazin-7-one derivatives as AChE inhibitors. The 7H-thiazolo[3,2-b][1,2,4]triazin-7-ones were designed by molecular docking, and readily prepared via a one-pot reaction in morpholine hydrosulfate ([Hnhm]HSO4 lonic liquid as the catalyst and solvent. The study of AChE inhibitory activity was carried out through using the Ellman colorimetric assay. The 7H-thiazolo[3,2-b][1,2,4]triazin-7-ones had been successfully synthesized by green catalyst. Most of the target compounds exhibited more than 50% inhibition at 10μM.

Virtual Combinatorial Library Design, Synthesis and In vitro Anticancer Assessment of -2-Amino-3-Cyanopyridine Derivatives.

Science.gov (United States)

Dev, Sanal; Dhaneshwar, Sunil R; Mathew, Bijo

2018-01-01

For the development of new class of anticancer agents, a series of novel 2-amino-3-cyanopyridine derivatives were designed from virtual screening with Glide program by setting Topoisomerase II as the target. The top ranked ten molecules from the virtual screening were synthesized by microwave assisted technique and investigated for their cytotoxic activity against MCF-7 and A- 549 cell lines by using sulforhodamine B assay method. The most active compound 2-amino-4-(3,5-dibromo-4-hydroxyphenyl)-6-(2,4- dichlorophenyl) nicotinonitrile (CG-5) showed significant cytotoxic profile with (LC50 = 97.1, TGI = 29.9 and GI50 = <0.1 µM) in MCF-7 and (LC50= 93.0, TGI= 50.0 and GI50= <7 µM) in A-549 cell lines. A molecular docking study was performed to explore the binding interaction of CG-5with the active site of Topoisomerase II. It can be concluded that halogen substituent pyridine ring was benefit for cytotoxicity. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

Fault tree synthesis for software design analysis of PLC based safety-critical systems

International Nuclear Information System (INIS)

Koo, S. R.; Cho, C. H.; Seong, P. H.

2006-01-01

As a software verification and validation should be performed for the development of PLC based safety-critical systems, a software safety analysis is also considered in line with entire software life cycle. In this paper, we propose a technique of software safety analysis in the design phase. Among various software hazard analysis techniques, fault tree analysis is most widely used for the safety analysis of nuclear power plant systems. Fault tree analysis also has the most intuitive notation and makes both qualitative and quantitative analyses possible. To analyze the design phase more effectively, we propose a technique of fault tree synthesis, along with a universal fault tree template for the architecture modules of nuclear software. Consequently, we can analyze the safety of software on the basis of fault tree synthesis. (authors)

Synthesis and Application of Phenyl Nitrone Derivatives as Acidic and Microbial Corrosion Inhibitors

Directory of Open Access Journals (Sweden)

Shijun Chen

2015-01-01

Full Text Available Nitrone has drawn great attention due to its wide applications as a 1,3-dipole in heterocyclic compounds synthesis and the bioactivities. With the special structure, nitrone can also be used as ligand in inorganic chemistry. Based on the current research, the nitrones are anticipated to be effective inhibitors against acidic and microbial corrosion. The aim of this work is to investigate the inhibitory action of nitrones. In this work, a series of phenyl nitrone derivatives (PN was synthesized and used as acidic and microbial corrosion inhibitors. The results indicate that several compounds show moderate to high inhibition efficiency (IE in 3% HCl. Accompanied with HMTA or BOZ, the IEs greatly increase, and the highest efficiency of 98.5% was obtained by using PN4 + BOZ. Investigation of the antibacterial activity against oilfield microorganism shows that the nitrone derivatives can inhibit SRB, IB, and TGB with moderate to high efficiency under 1,000 mg/L, which makes them potential to be used as bifunctional oilfield chemicals.

Novel amide derivatives as inhibitors of histone deacetylase: design, synthesis and SAR

DEFF Research Database (Denmark)

Andrianov, V.; Gailite, V.; Lola, D.

2009-01-01

Enzymatic inhibition of histone deacetylase (HDAC) activity is emerging as an innovative and effective approach for the treatment of cancer. A series of novel amide derivatives have been synthesized and evaluated for their ability to inhibit human HDACs. Multiple compounds were identified as potent...... HDAC inhibitors (HDACi), with IC(50) values in the low nanomolar (nM) range against enzyme activity in HeLa cell extracts and sub-microM for their in vitro anti-proliferative effect on cell lines. The introduction of an unsaturated linking group between the terminal aryl ring and the amide moiety...

Rational design, synthesis, and pharmacological evaluation of 2-azanorbornane-3-exo,5-endo-dicarboxylic acid

DEFF Research Database (Denmark)

Bunch, Lennart; Liljefors, Tommy; Greenwood, Jeremy R

2003-01-01

conformationally restricted (S)-glutamic acid (Glu) analogue intended as a mimic of the folded Glu conformation. The synthesis of 1 was completed in its racemic form in eight steps from commercially available starting materials. As a key step, the first facially selective hydroboration of a 5-methylidene[2......The design and synthesis of conformationally restricted analogues of alpha-amino acids is an often used strategy in medicinal chemistry research. Here we present the rational design, synthesis, and pharmacological evaluation of 2-azanorbornane-3-exo,5-endo-dicarboxylic acid (1), a novel...... studies on native 2-amino-3-(3-hydroxy-5-methyl-4-isoxazolyl)propionic acid (AMPA) (IC(50) > 300 microM, [(3)H]AMPA) or kainic acid (IC(50) > 160 microM, [(3)H]kainic acid) receptors nor in binding studies on the cloned iGluR5,6 subtypes (IC(50) > 300 microM, [(3)H]kainic acid)....

Synthesis of templated carbons starting from clay and clay-derived zeolites for hydrogen storage applications

CSIR Research Space (South Africa)

Musyoka, Nicholas M

2014-10-01

Full Text Available 57 58 59 60 For Peer Review 1 Synthesis of templated carbons starting from clay and clay-derived zeolites for hydrogen storage applications N. M. Musyoka1*, J. Ren1, H. W. Langmi1, D. E. C. Rogers1, B. C. North1, M. Mathe1 and D. Bessarabov2... clear (filtered) extract of cloisite clay, SNC for zeolite from unfiltered cloisite clay extract and SBC for zeolite from unfiltered South African bentonite clay extract. Furfuryl alcohol (Sigma Aldrich, C5H6O2, 98%) and Ethylene gas were used...

Design, synthesis, and biological testing of thiosalicylamides as a novel class of calcium channel blockers.

Science.gov (United States)

Mehanna, Ahmed S; Kim, Jin Yung

2005-07-01

The current research aimed to investigate the importance of the heterocyclic ring system in the structure of the cardiovascular drug diltiazem for its calcium channel blocking activity. The manuscript describes the design, synthesis, and biological testing of a total of 10 S-(p-methoxybenzyl), N-substituted thiosalicylamides as a series of non-cyclic compounds derived from diltiazem's structure. The new compounds maintained all diltiazem pharmacophores except the thiazepine ring system. In vitro evaluation of the new series for calcium channel blocking effects revealed moderate activities with IC50 values in the range of 4.8-56.0 microM. The data suggest that the ring system is not essential for activity; however, its absence leads to a considerable drop of activity relative to that of diltiazem (IC50=0.3 microM). Compounds of the current series showed optimum activity when the aliphatic alkyl chain on the salicylamide nitrogen is part of a piperidine or piperazine ring system substituted at the terminal nitrogen with a benzyl group.

SYNTHESIS OF AZO COMPOUNDS DERIVATIVE FROM EUGENOL AND ITS APPLICATION AS A TITRATION INDICATOR

Directory of Open Access Journals (Sweden)

Bambang Purwono

2010-06-01

Full Text Available The synthesis of azo compounds from eugenol has been carried out by diazotation reaction. The diazonium salt was produced by reaction of aniline and sodium nitrite in acid condition at 0-5 °C temperature to yield benzenediazonium chloride salt. The salt was then reacted with eugenol to produce the azo derivatives. The azo product was analyzed by IR, 1H-NMR, dan GC-MS spectrometer. The results showed that the reaction of benzenediazonium chloride with eugenol gave 4-allyl-2-methoxy-6-hydroxyazobenzene in 34.27% yield for 30 minutes reaction. The derivative of azo compound was dissolved in ethanol and then the color changing was observed in range of pH 9.8-11.1 from yellow to red. Application for titration indicator for acetic acid titrated with sodium hydroxide showed error less than 3.20% compared with phenol phtaline indicator.   Keywords: Eugenol, Azo compound, titration indicator

Synthesis and Antiplasmodial Activity of 2-(4-Methoxyphenyl-4-Phenyl-1,10-Phenanthroline Derivative Compounds

Directory of Open Access Journals (Sweden)

Nazudin

2012-08-01

Full Text Available A unique of synthetic methods was employed to prepare 2-(4-methoxyphenyl-4-phenyl-1,10-phenanthroline (5 derivatives from 4-methoxy-benzaldehyde (1, acetophenone (2, and 8-aminoquinoline (4 with aldol condensation and cyclization reactions. The derivatives were tested through antiplasmodial test. The synthesis of derivatives compound 5 was conducted in three steps. The 3-(4-methoxyphenyl-1-phenylpropenone 3 was synthesized through aldol condensation of 1 and 2 which has a yield of 96.42%. The compound 5 was synthesized through cyclization of compound 4 and 3 with 84.55% yield. The derivative of compound 5 was synthesized from compound 5 using DMS and DES reagents which refluxed for 21 and 22 h, to produce (1-N-methyl-9-(4-methoxyphenyl-7-phenyl-1,10-phenanthrolinium sulfate (6 and (1-N-ethyl-9-(4-methoxyphenyl-7-phenyl-1,10-phenanthrolinium sulfate (7 with 91.42 and 86.36% yields, respectively. Results of in vitro testing of antiplasmodial activity of compound 5 derivatives (i.e., compound 6 and 7 against chloroquine-resistant P. falciparum FCR3 strain showed that compound 7 had higher antimalarial activity than compounds 5 and 6. Whereas, results of in vitro testing against chloroquine-sensitive P. falciparum D10 strain showed that compound 6 has higher antimalarial activity than compounds 5 and 7.

Solventless Synthesis of Quinoline Derivatives: Acceleration of ...

African Journals Online (AJOL)

NICO

bKermanshah Oil Refining Company, Kermanshah, Iran. Received 25 October ... formation of polymers that combine enhanced electronic, opto- electronic, or ..... 960/85. Long reaction time, difficulties in the catalyst synthesis and. 41 recovery.

Simulation, design and proof-of-concept of a two-stage continuous hydrothermal flow synthesis reactor for synthesis of functionalized nano-sized inorganic composite materials

DEFF Research Database (Denmark)

Zielke, Philipp; Xu, Yu; Simonsen, Søren Bredmose

2016-01-01

Computational fluid dynamics simulations were employed to evaluate several mixer geometries for a novel two-stage continuous hydrothermal flow synthesis reactor. The addition of a second stage holds the promise of allowing the synthesis of functionalized nano-materials as for example core-shell...... or decorated particles. Based on the simulation results, a reactor system employing a confined jet mixer in the first and a counter-flow mixer in the second stage was designed and built. The two-stage functionality and synthesis capacity is shown on the example of single- and two-stage syntheses of pure...... and mixed-phase NiO and YSZ particles....

Synthesis and Fungicidal Activity of β-Carboline Alkaloids and Their Derivatives

Directory of Open Access Journals (Sweden)

Zhibin Li

2015-07-01

Full Text Available A series of β-Carboline derivatives were designed, synthesized, and evaluated for their fungicidal activities in this study. Several derivatives electively exhibited fungicidal activities against some fungi. Especially, compound F5 exhibited higher fungicidal activity against Rhizoctonia solani (53.35% than commercial antiviral agent validamycin (36.4%; compound F16 exhibited high fungicidal activity against Oospora citriaurantii ex Persoon (43.28%. Some of the alkaloids and their derivatives (compounds F4 and F25 exhibited broad-spectrum fungicidal activity. Specifically, compound F4 exhibited excellent high broad-spectrum fungicidal activity in vitro, and the curative and protection activities against P. litchi in vivo reached 92.59% and 59.26%, respectively. The new derivative, F4, with optimized physicochemical properties, obviously exhibited higher activities both in vitro and in vivo; therefore, F4 may be used as a new lead structure for the development of fungicidal drugs.

Dual functional cholinesterase and MAO inhibitors for the treatment of Alzheimer's disease: synthesis, pharmacological analysis and molecular modeling of homoisoflavonoid derivatives.

Science.gov (United States)

Wang, Yali; Sun, Yang; Guo, Yueyan; Wang, Zechen; Huang, Ling; Li, Xingshu

2016-01-01

Because of the complexity of Alzheimer's disease (AD), the multi-target-directed ligand (MTDL) strategy is expected to provide superior effects for the treatment of AD, instead of the classic one-drug-one-target strategy. In this context, we focused on the design, synthesis and evaluation of homoisoflavonoid derivatives as dual acetyl cholinesterase (AChE) and monoamine oxidase (MAO-B) inhibitors. Among all the synthesized compounds, compound 10 provided a desired balance of AChE and hMAO-B inhibition activities, with IC50 value of 3.94 and 3.44 μM, respectively. Further studies revealed that compound 10 was a mixed-type inhibitor of AChE and an irreversible inhibitor of hMAO-B, which was also confirmed by molecular modeling studies. Taken together, the data indicated that 10 was a promising dual functional agent for the treatment of AD.

Hybrid Compounds Strategy in the Synthesis of Oleanolic Acid Skeleton-NSAID Derivatives

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Anna Pawełczyk

2016-04-01

Full Text Available The current study focuses on the synthesis of several hybrid individuals combining a natural oleanolic acid skeleton and synthetic nonsteroidal anti-inflammatory drug moieties (NSAIDs. It studied structural modifications of the oleanolic acid structure by use of the direct reactivity of hydroxyl or hydroxyimino groups at position C-3 of the triterpenoid skeleton with the carboxylic function of anti-inflammatory drugs leading to new perspective compounds with high potential pharmacological activities. Novel ester- and iminoester-type derivatives of oleanolic unit with the different NSAIDs, such as ibuprofen, aspirin, naproxen, and ketoprofen, were obtained and characterized. Moreover, preliminary research of compounds obtaining structure stability under acidic conditions was examined and the PASS method of prediction of activity spectra for substances was used to estimate the potential biological activity of these compounds.

Design and evaluation of a gesture driven wavefield synthesis auditory game

DEFF Research Database (Denmark)

Grani, Francesco; Paisa, Razvan; Banas, Jan Stian

2016-01-01

An auditory game has been developed as a part of research in Wavefield Synthesis. In order to design and implement this game, a number of technologies have been incorporated in the development process. By pairing motion capture with a WiiMote new dimension of movement input was achieved. We present...... an evaluation study where the game was assessed....

Synthesis and Insecticidal Activities of New Ester-Derivatives of Celangulin-V

Directory of Open Access Journals (Sweden)

Wenjun Wu

2011-12-01

Full Text Available In order to develop new biorational pesticides, ten new 6-substituted ester derivatives of Celangulin-V were designed and synthesized. The structures of the new derivatives were confirmed by IR, 1H-NMR, 13C-NMR and ESI-MS spectral analysis. Insecticidal activities of these compounds were tested against the third-instar larvae of Mythimna separata. Two derivatives (1.1, 1.2 showed higher insecticidal activities than Celangulin-V, with mortality of 75.0% and 83.3%, respectively. While four compounds (1.3, 1.4, 1.7, 1.8 denoted lower insecticidal activities, the others (1.5, 1.6, 1.9, 1.10 revealed no activities at a concentration of 10 mg.mL−1. The results suggest that C-6 substitutions of Celangulin-V are very important in determining the insecticidal activities of its ester-derivatives. That the acetyl (1.1 and propionyl (1.2 derivatives possessed much higher insecticidal activities than Celangulin-V itself supported the view that Celangulin-V has the potential to be a lead structure of semi-synthetic green insecticides.

Intelligent Agents for Design and Synthesis Environments: My Summary

Science.gov (United States)

Norvig, Peter

1999-01-01

This presentation gives a summary of intelligent agents for design synthesis environments. We'll start with the conclusions, and work backwards to justify them. First, an important assumption is that agents (whatever they are) are good for software engineering. This is especially true for software that operates in an uncertain, changing environment. The "real world" of physical artifacts is like that: uncertain in what we can measure, changing in that things are always breaking down, and we must interact with non-software entities. The second point is that software engineering techniques can contribute to good design. There may have been a time when we wanted to build simple artifacts containing little or no software. But modern aircraft and spacecraft are complex, and rely on a great deal of software. So better software engineering leads to better designed artifacts, especially when we are designing a series of related artifacts and can amortize the costs of software development. The third point is that agents are especially useful for design tasks, above and beyond their general usefulness for software engineering, and the usefulness of software engineering to design.

Solid-Phase Synthesis of a New Diphosphate 5-Aminoimidazole-4-carboxamide Riboside (AICAR Derivative and Studies toward Cyclic AICAR Diphosphate Ribose

Directory of Open Access Journals (Sweden)

Gennaro Piccialli

2011-09-01

Full Text Available The solid-phase synthesis of the first example of a new diphosphate AICAR derivative is reported. The new substance is characterized by the presence of a 5'-phosphate group while a second phosphate moiety is installed on a 5-hydroxypentyl chain attached to the 4-N-position of AICAR. Cyclization of the diphosphate derivative by pyrophosphate bond formation allowed for the formation of a novel AICAR-based cyclic ADP-ribose (cADPR mimic.

Derivation of time dependent design-values for SNR 300 structural material

International Nuclear Information System (INIS)

Lorenz, H.; Breitling, H.; de Heesen, E.

1976-01-01

Time-dependent design values were derived from long-term creep rupture data for steel X 6 CrNi 1811 in the unwelded and welded condition. The design values had to satisfy the ASME CC 1592 criterea with respect to creep rupture strength, time to reach 1% strain and transition to tertiary creep as well as the requirement of German regulatory rules to properly account for weld bahaviour. For the evaluation and extrapolation 2 proven computer programmes were used. The design data derived under consideration of weld joints show relative good agreement with the values of ASME CC 1592. Consideration of welds leads to lower design values above 550 0 C and 5x10 3 h with the difference between rolled and weld material becoming larger with increasing time and temperature. (author)

Synthesis of selected 5-thio-substituted tetrazole derivatives and evaluation of their antibacterial and antifungal activities

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NALILU SUCHETHA KUMARI

2011-02-01

Full Text Available Several 5-thio-substituted tetrazole derivatives were efficiently synthesized by a three-step process. The substituted tetrazol-5-thiol, namely, 1-benzyl-1H-tetrazole-5-thiol (2 was prepared by refluxing commercially available benzyl isothiocyanate (1 with sodium azide in water. The second step was the synthesis of 1-benzyl-5-[(3-bromopropylthio]-1H-tetrazole (3 by thioalkylation of tetrazole-5-thiol 2 with 1,3-dibromopropane in tetrahydrofuran. Finally, the 5-thio-substituted tetrazole derivatives 4a–i were prepared by condensation of 3 with the corresponding amine or thiol. The structures of the newly synthesized compounds were characterized by NMR, LC/MS/MS, IR spectral data and elemental analysis. All the synthesized compounds were screened for their antibacterial and antifungal activities.

Application of CAPEC Lipid Property Databases in the Synthesis and Design of Biorefinery Networks

DEFF Research Database (Denmark)

Bertran, Maria-Ona; Cunico, Larissa; Gani, Rafiqul

Petroleum is currently the primary raw material for the production of fuels and chemicals. Consequently, our society is highly dependent on fossil non-renewable resources. However, renewable raw materials are recently receiving increasing interest for the production of chemicals and fuels, so a n...... of biorefinery networks. The objective of this work is to show the application of databases of physical and thermodynamic properties of lipid components to the synthesis and design of biorefinery networks.......]. The wide variety and complex nature of components in biorefineries poses a challenge with respect to the synthesis and design of these types of processes. Whereas physical and thermodynamic property data or models for petroleum-based processes are widely available, most data and models for biobased...

Design, synthesis and biological activity of novel peptidyl benzyl ketone FVIIa inhibitors

DEFF Research Database (Denmark)

Storgaard, Morten; Henriksen, Signe Teuber; Zaragoza, Florencio

2011-01-01

Herein is described the synthesis of a novel class of peptidyl FVIIa inhibitors having a C-terminal benzyl ketone group. This class is designed to be potentially suitable as stabilization agents of liquid formulations of rFVIIa, which is a serine protease used for the treatment of hemophilia...

Design, synthesis and biological evaluation of 5-fluorouracil-derived benzimidazoles as novel type of potential antimicrobial agents.

Science.gov (United States)

Fang, Xue-Jie; Jeyakkumar, Ponmani; Avula, Srinivasa Rao; Zhou, Qian; Zhou, Cheng-He

2016-06-01

A series of 5-fluorouracil benzimidazoles as novel type of potential antimicrobial agents were designed and synthesized for the first time. Bioactive assay manifested that some of the prepared compounds exhibited good or even stronger antibacterial and antifungal activities against the tested strains in comparison with reference drugs norfloxacin, chloromycin and fluconazole. Noticeably, 3-fluorobenzyl benzimidazole derivative 5c gave remarkable antimicrobial activities against Saccharomyces cerevisiae, MRSA and Bacillus proteus with MIC values of 1, 2 and 4μg/mL, respectively. Experimental research revealed that compound 5c could effectively intercalate into calf thymus DNA to form compound 5c-DNA complex which might block DNA replication and thus exert antimicrobial activities. Molecular docking indicated that compound 5c should bind with DNA topoisomerase IA through three hydrogen bonds by the use of fluorine atom and oxygen atoms in 5-fluorouracil with the residue Lys 423. Copyright © 2016 Elsevier Ltd. All rights reserved.

Design and synthesis of DNA four-helix bundles

Energy Technology Data Exchange (ETDEWEB)

Rangnekar, Abhijit; Gothelf, Kurt V [Department of Chemistry, Centre for DNA Nanotechnology (CDNA) and Interdisciplinary Nanoscience Center (iNANO), Aarhus University, DK-8000 Aarhus C (Denmark); LaBean, Thomas H, E-mail: kvg@chem.au.dk, E-mail: thl@cs.duke.edu [Department of Chemistry, Duke University, Durham, NC 27708 (United States)

2011-06-10

The field of DNA nanotechnology has evolved significantly in the past decade. Researchers have succeeded in synthesizing tile-based structures and using them to form periodic lattices in one, two and three dimensions. Origami-based structures have also been used to create nanoscale structures in two and three dimensions. Design and construction of DNA bundles with fixed circumference has added a new dimension to the field. Here we report the design and synthesis of a DNA four-helix bundle. It was found to be extremely rigid and stable. When several such bundles were assembled using appropriate sticky-ends, they formed micrometre-long filaments. However, when creation of two-dimensional sheet-like arrays of the four-helix bundles was attempted, nanoscale rings were observed instead. The exact reason behind the nanoring formation is yet to be ascertained, but it provides an exciting prospect for making programmable circular nanostructures using DNA.

Design and synthesis of DNA four-helix bundles

International Nuclear Information System (INIS)

Rangnekar, Abhijit; Gothelf, Kurt V; LaBean, Thomas H

2011-01-01

The field of DNA nanotechnology has evolved significantly in the past decade. Researchers have succeeded in synthesizing tile-based structures and using them to form periodic lattices in one, two and three dimensions. Origami-based structures have also been used to create nanoscale structures in two and three dimensions. Design and construction of DNA bundles with fixed circumference has added a new dimension to the field. Here we report the design and synthesis of a DNA four-helix bundle. It was found to be extremely rigid and stable. When several such bundles were assembled using appropriate sticky-ends, they formed micrometre-long filaments. However, when creation of two-dimensional sheet-like arrays of the four-helix bundles was attempted, nanoscale rings were observed instead. The exact reason behind the nanoring formation is yet to be ascertained, but it provides an exciting prospect for making programmable circular nanostructures using DNA.

Design, synthesis, and structure-activity relationships of 2-benzylidene-1-indanone derivatives as anti-inflammatory agents for treatment of acute lung injury.

Science.gov (United States)

Xiao, Siyang; Zhang, Wenxin; Chen, Hongjin; Fang, Bo; Qiu, Yinda; Chen, Xianxin; Chen, Lingfeng; Shu, Sheng; Zhang, Yali; Zhao, Yunjie; Liu, Zhiguo; Liang, Guang

2018-01-01

The purpose of this study was to design and synthesize novel 2-benzylidene-1-indanone derivatives for treatment of acute lung injury. A series of 39 novel 2-benzylidene-indanone structural derivatives were synthesized and evaluated for anti-inflammatory activity in lipopolysaccharide (LPS)-stimulated murine primary macrophages. Most of the obtained compounds effectively inhibited the LPS-induced expression of IL-6 and TNF-α. The most active compound, 8f , was found to significantly reduce LPS-induced pulmonary inflammation, as reflected by reductions in the concentration of total protein, inflammatory cell count, as well as the lung wet/dry ratio in bronchoalveolar lavage (BAL) fluid. Furthermore, 8f effectively inhibited mRNA expression of several inflammatory cytokines after LPS challenge in vitro and in vivo. Administration of 8f also blocked LPS-induced activation of the proinflammatory NF-κB/MAPK signaling pathway. The simple synthetic preparation and biological properties of these derivatives make these 2-benzylidene-indanone scaffolds promising new entities for the development of anti-inflammatory therapeutics for the treatment of acute lung injury.

Design, synthesis, and structure–activity relationships of 2-benzylidene-1-indanone derivatives as anti-inflammatory agents for treatment of acute lung injury

Science.gov (United States)

Chen, Hongjin; Fang, Bo; Qiu, Yinda; Chen, Xianxin; Chen, Lingfeng; Shu, Sheng; Zhang, Yali; Zhao, Yunjie; Liu, Zhiguo; Liang, Guang

2018-01-01

Purpose The purpose of this study was to design and synthesize novel 2-benzylidene-1-indanone derivatives for treatment of acute lung injury. Methods A series of 39 novel 2-benzylidene-indanone structural derivatives were synthesized and evaluated for anti-inflammatory activity in lipopolysaccharide (LPS)-stimulated murine primary macrophages. Results Most of the obtained compounds effectively inhibited the LPS-induced expression of IL-6 and TNF-α. The most active compound, 8f, was found to significantly reduce LPS-induced pulmonary inflammation, as reflected by reductions in the concentration of total protein, inflammatory cell count, as well as the lung wet/dry ratio in bronchoalveolar lavage (BAL) fluid. Furthermore, 8f effectively inhibited mRNA expression of several inflammatory cytokines after LPS challenge in vitro and in vivo. Administration of 8f also blocked LPS-induced activation of the proinflammatory NF-κB/MAPK signaling pathway. Conclusion The simple synthetic preparation and biological properties of these derivatives make these 2-benzylidene-indanone scaffolds promising new entities for the development of anti-inflammatory therapeutics for the treatment of acute lung injury. PMID:29719375

Efficient Minimax Design of Networks without Using Derivatives

DEFF Research Database (Denmark)

Madsen, Kaj; Nielsen, Niels Ole; Schjær-Jacobsen, Hans

1975-01-01

., which makes the gradient computation by the adjoint network method or related methods rather complicated, and often numerical errors are introduced in the gradients. Consequently, the algorithm is found to be of particular relevance in optimum design of practical microwave networks. The relative...... design results. Finally, optimum broad-band design of a practical coaxial transferred-electron reflection-type amplilier is carried out by means of the proposed method. The results are supported by experimental verification.......A new minimax network optimization algorithm not requiring derivatives has been developed. It is based on successive linear approximations to the nonlinear functions defining the problem. Adequate modeling of distributed parameter circuits for optimization purposes often involves parasitic, etc...

Green synthesis of novel quinoline based imidazole derivatives and evaluation of their antimicrobial activity

Directory of Open Access Journals (Sweden)

N.C. Desai

2014-12-01

Full Text Available We have described the conventional and microwave method for the synthesis of N-(4-((2-chloroquinolin-3-ylmethylene-5-oxo-2-phenyl-4,5-dihydro-1H-imidazol-1-yl(arylamides 3a–l. It is observed that the solvent-free microwave thermolysis is a convenient, rapid, high-yielding, and environmental friendly protocol for the synthesis of quinoline based imidazole derivatives when compared with conventional reaction in a solution phase. Antimicrobial activity of the newly synthesized compounds is screened in vitro on the following microbial cultures: Escherichia coli (MTCC 443, Pseudomonas aeruginosa (MTCC 1688, Staphylococcus aureus (MTCC 96, Streptococcus pyogenes (MTCC 442, Candida albicans (MTCC 227, Aspergillus niger (MTCC 282, Aspergillus clavatus (MTCC 1323. All the synthesized bio-active molecules are tested for their in vitro antimicrobial activity by bioassay namely serial broth dilution. Among these compounds 3c, 3d, 3f, 3h and 3j show significant potency against different microbial strains. All the compounds have been characterized by IR, 1H NMR, 13C NMR and mass spectral data. On the basis of statistical analysis, it is observed that these compounds give significant co-relation.

Synthesis of nucleotide–amino acid conjugates designed for photo-CIDNP experiments by a phosphotriester approach

Directory of Open Access Journals (Sweden)

Tatyana V. Abramova

2013-12-01

Full Text Available Conjugates of 2’-deoxyguanosine, L-tryptophan and benzophenone designed to study pathways of fast radical reactions by the photo Chemically Induced Dynamic Nuclear Polarization (photo-CIDNP method were obtained by the phosphotriester block liquid phase synthesis. The phosphotriester approach to the oligonucleotide synthesis was shown to be a versatile and economic strategy for preparing the required amount of high quality samples of nucleotide–amino acid conjugates.

Design, synthesis of novel chitosan derivatives bearing quaternary phosphonium salts and evaluation of antifungal activity.

Science.gov (United States)

Tan, Wenqiang; Zhang, Jingjing; Luan, Fang; Wei, Lijie; Chen, Yuan; Dong, Fang; Li, Qing; Guo, Zhanyong

2017-09-01

Two novel chitosan derivatives modified with quaternary phosphonium salts were successfully synthesized, including tricyclohexylphosphonium acetyl chitosan chloride (TCPACSC) and triphenylphosphonium acetyl chitosan chloride (TPPACSC), and characterized by FTIR, 1 H NMR, and 13 C NMR spectra. The degree of substitution was also calculated by elemental analysis results. Their antifungal activities against Colletotrichum lagenarium, Watermelon fusarium, and Fusarium oxysporum were investigated in vitro using the radial growth assay, minimal inhibitory concentration, and minimum bactericidal concentration assay. The fungicidal assessment revealed that the synthesized chitosan derivatives had superior antifungal activity compared with chitosan. Especially, TPPACSC exhibited the best antifungal property with inhibitory indices of over 75% at 1.0mg/mL. The results obviously showed that quaternary phosphonium groups could effectively enhance antifungal activity of the synthesized chitosan derivatives. Meanwhile, it was also found that their antifungal activity was influenced by electron-withdrawing ability of the quaternary phosphonium salts. The synthetic strategy described here could be utilized for the development of chitosan as antifungal biomaterials. Copyright © 2017 Elsevier B.V. All rights reserved.

Synthesis, properties, crystal structures, and semiconductor characteristics of naphtho[1,2-b:5,6-b']dithiophene and -diselenophene derivatives.

Science.gov (United States)

Shinamura, Shoji; Miyazaki, Eigo; Takimiya, Kazuo

2010-02-19

In this paper we present the synthesis, structures, characterization, and applications to field-effect transistors (FETs) of naphtho[1,2-b:5,6-b']dithiophene (NDT) and -diselenophene (NDS) derivatives. Treatment of 1,5-dichloro-2,6-diethynylnaphthalenes, easily derived from commercially available 2,6-dihydroxynaphthalene, with sodium chalcogenide afforded a straightforward access to NDTs and NDSs including the parent and dioctyl and diphenyl derivatives. Physicochemical evaluations of NDT and NDS derivatives showed that these heteroarenes have a similar electronic structure with isomeric [1]benzothieno[2,3-b][1]benzothiophene (BTBT) and [1]benzoselenopheneno[2,3-b][1]benzoselenophene (BSBS) derivatives, respectively. Although attempts to fabricate solution-processed field-effect transistors (FETs) with soluble dioctyl-NDT (C(8)-NDT) and -NDS (C(8)-NDS) failed, diphenyl derivatives (DPh-NDT and DPh-NDS) afforded vapor-processed FETs showing field-effect mobility as high as 0.7 cm(2) V(-1) s(-1). These results indicated that NDT and NDS are new potential heteroarene core structures for organic semiconducting materials.

Synthesis and evaluation of the plant growth regulator property of indolic compounds derived from safrole

International Nuclear Information System (INIS)

Marchi, Irineu; Rebelo, Ricardo Andrade; Rosa, Flavia A. Fernandes da; Maiochi, Riceli A.

2007-01-01

The present work describes the use of piperonal, a derivative of the secondary metabolite safrole, for the synthesis of new 5,6-methylenedioxy substituted indole carboxylic acids structurally related to the indol-3-yl-acetic acid (AIA, I). The route comprises six steps beginning with piperonal with an overall yield of 19%. Compound IX was tested towards its plant growth regulator properties in bioassays specific for auxine activity. The in vitro assays were performed in a germination chamber and were of two types: root growth in germinated seeds of Lactuca sativa, Cucumbis sativus and Raphanus sativus and peciole biotest using Phaseolus vulgaris. (author)

Biological evaluation and simple method for the synthesis of tetrahydrobenzo[a]xanthenes-11-one derivatives

Directory of Open Access Journals (Sweden)

Ali Akbari

2017-01-01

Full Text Available A simple method for the synthesis of Tetrahydrobenzo[a]xanthenes-11-one derivatives in the presence of BF3.SiO2, and its antibacterial activity was assessed against Pseudomonas syringae, Xanthomonas citi and Pectobacterium carotovorum. The structure of the isolated compounds has been determined by means of 1H/13C NMR and FT-IR spectroscopy. The reactions were carried out in water at room temperature for 5 h. This method has some advantages such as good to excellent yield, mild reaction condition, ease of operation and workup, high product purity and green process.

Systematic staging design applied to the fixed-bed reactor series for methanol and one-step methanol/dimethyl ether synthesis

International Nuclear Information System (INIS)

Manenti, Flavio; Leon-Garzon, Andres R.; Ravaghi-Ardebili, Zohreh; Pirola, Carlo

2014-01-01

This work investigates possible design advances in the series of fixed-bed reactors for methanol and dimethyl ether synthesis. Specifically, the systematic staging design proposed by Hillestad [1] is applied to the water-cooled and gas-cooled series of reactors of Lurgi's technology. The procedure leads to new design and operating conditions with respect to the current best industrial practice, with relevant benefits in terms of process yield, energy saving, and net income. The overall mathematical model for the process simulation and optimization is reported in the work together with dedicated sensitivity analysis studies. - Highlights: • Systematic staging design is applied to methanol and methanol/DME synthesis. • New configurations for the synthesis reactor network are proposed and assessed. • Comparison with the industrial best practice is provided. • Energy-process optimization is performed to improve the overall yield of the process

Design Methodology - Design Synthesis

DEFF Research Database (Denmark)

Andreasen, Mogens Myrup

2003-01-01

Design Methodology is part of our practice and our knowledge about designing, and it has been strongly supported by the establishing and work of a design research community. The aim of this article is to broaden the reader¿s view of designing and Design Methodology. This is done by sketching...... the development of Design Methodology through time and sketching some important approaches and methods. The development is mainly forced by changing industrial condition, by the growth of IT support for designing, but also by the growth of insight into designing created by design researchers.......ABSTRACT Design Methodology shall be seen as our understanding of how to design; it is an early (emerging late 60ies) and original articulation of teachable and learnable methodics. The insight is based upon two sources: the nature of the designed artefacts and the nature of human designing. Today...

Increasing Malonyl-CoA Derived Product through Controlling the Transcription Regulators of Phospholipid Synthesis in Saccharomyces cerevisiae.

Science.gov (United States)

Chen, Xiaoxu; Yang, Xiaoyu; Shen, Yu; Hou, Jin; Bao, Xiaoming

2017-05-19

Malonyl-CoA is a precursor of a variety of compounds such as polyketides and flavonoids. In Saccharomyces cerevisiae, malonyl-CoA concentration is tightly regulated and therefore maintained at a very low level, limiting the production of malonyl-CoA-derived chemicals. Here we manipulated the phospholipid synthesis transcriptional regulators to control the malonyl-CoA levels and increase the downstream product. Through manipulating different regulators including Ino2p, Ino4p, Opi1p, and a series of synthetic Ino2p variants, combining with studying the inositol and choline effect, the engineered strain achieved a 9-fold increase of the titer of malonyl-CoA-derived product 3-hydroxypropionic acid, which is among the highest improvement relative to previously reported strategies. Our study provides a new strategy to regulate malonyl-CoA availability and will contribute to the production of other highly valued malonyl-CoA-derived chemicals.

5-Alkylresorcinol Derivatives from the Bryozoan Schizomavella mamillata: Isolation, Synthesis, and Antioxidant Activity

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María J. Ortega

2017-11-01

Full Text Available The chemical study of the bryozoan Schizomavella mamillata has led to the isolation of six new 5-alkylresorcinol derivatives, schizols A–F (1–6, whose structures were established by spectrocospic means. Schizol A (1 exhibits a (E-6-phenylnon-5-enyl moiety linked to the C-5 of a resorcinol ring, while in schizol B (2 the substituent at C-5 contains an unusual 1,2-dihydrocyclobutabenzene moiety. Schizols C (3 and D (4 have been characterized as the 1-sulfate derivatives of 1 and 2, respectively, and schizols E (5 and F (6 are the corresponding 1,3-disulfates. Schizol A (1 has been synthetized from 3,5-dimethoxybenzaldehyde through a sequence involving a Wittig reaction for the construction of the C-1′,C-2′ bond and a Julia–Kocienski olefination for the synthesis of the C-5′,C-6′ double bond. In the ABTS (2,2′-azinobis(3-ethylbenzothiazoline-6-sulphonic acid antioxidant assay, the natural compounds schizol A (1 and schizol B (2 showed higher radical scavenging activity than the Trolox standard.

Theory of gearing kinematics, geometry, and synthesis

CERN Document Server

Radzevich, Stephen P

2012-01-01

The first book of its kind, Theory of Gearing: Kinematics, Geometry, and Synthesis systematically develops a scientific theory of gearing that makes it possible to synthesize novel gears with the desired performance. Written by a leading gearing expert who holds more than 200 patents, it presents a modern methodology for gear design. The proposed theory is based on a key postulate: all the design parameters for an optimal gear pair for a particular application can be derived from (a) a given configuration of the rotation vectors of the driving and driven shafts and (b) the power transmitted by

Synthesis, characterization and evaluation of 1,3,5-triazine aminobenzoic acid derivatives for their antimicrobial activity.

Science.gov (United States)

Al-Zaydi, Khadijah M; Khalil, Hosam H; El-Faham, Ayman; Khattab, Sherine N

2017-05-10

Replacement of chloride ions in cyanuric chloride give several variants of 1,3,5-triazine derivatives which were investigated as biologically active small molecules. These compounds exhibit antimalarial, antimicrobial, anti-cancer and anti-viral activities, among other beneficial properties. On the other hand, treatment of bacterial infections remains a challenging therapeutic problem because of the emerging infectious diseases and the increasing number of multidrug-resistant microbial pathogens. As multidrug-resistant bacterial strains proliferate, the necessity for effective therapy has stimulated research into the design and synthesis of novel antimicrobial molecules. 1,3,5-Triazine 4-aminobenzoic acid derivatives were prepared by conventional method or by using microwave irradiation. Using microwave irradiation gave the desired products in less time, good yield and higher purity. Esterification of the 4-aminobenzoic acid moiety afforded methyl ester analogues. The s-triazine derivatives and their methyl ester analogues were fully characterized by FT-IR, NMR ( 1 H-NMR and 13 C-NMR), mass spectra and elemental analysis. All the synthesized compounds were evaluated for their antimicrobial activity. Some tested compounds showed promising activity against Staphylococcus aureus and Escherichia coli. Three series of mono-, di- and trisubstituted s-triazine derivatives and their methyl ester analogues were synthesized and fully characterized. All the synthesized compounds were evaluated for their antimicrobial activity. Compounds (10), (16), (25) and (30) have antimicrobial activity against S. aureus comparable to that of ampicillin, while the activity of compound (13) is about 50% of that of ampicillin. Compounds (13) and (14) have antimicrobial activity against E. coli comparable to that of ampicillin, while the activity of compounds (9-12) and (15) is about 50% of that of ampicillin. Furthermore, minimum inhibitory concentrations values for clinical isolates of

Kinetics and Optimization of Lipophilic Kojic Acid Derivative Synthesis in Polar Aprotic Solvent Using Lipozyme RMIM and Its Rheological Study

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Nurazwa Ishak

2018-02-01

Full Text Available The synthesis of kojic acid derivative (KAD from kojic and palmitic acid (C16:0 in the presence of immobilized lipase from Rhizomucor miehei (commercially known as Lipozyme RMIM, was studied using a shake flask system. Kojic acid is a polyfunctional heterocycles that acts as a source of nucleophile in this reaction allowing the formation of a lipophilic KAD. In this study, the source of biocatalyst, Lipozyme RMIM, was derived from the lipase of Rhizomucor miehei immobilized on weak anion exchange macro-porous Duolite ES 562 by the adsorption technique. The effects of solvents, enzyme loading, reaction temperature, and substrate molar ratio on the reaction rate were investigated. In one-factor-at-a-time (OFAT experiments, a high reaction rate (30.6 × 10−3 M·min−1 of KAD synthesis was recorded using acetone, enzyme loading of 1.25% (w/v, reaction time of 12 h, temperature of 50 °C and substrate molar ratio of 5:1. Thereafter, a yield of KAD synthesis was optimized via the response surface methodology (RSM whereby the optimized molar ratio (fatty acid: kojic acid, enzyme loading, reaction temperature and reaction time were 6.74, 1.97% (w/v, 45.9 °C, and 20 h respectively, giving a high yield of KAD (64.47%. This condition was reevaluated in a 0.5 L stirred tank reactor (STR where the agitation effects of two impellers; Rushton turbine (RT and pitch-blade turbine (PBT, were investigated. In the STR, a very high yield of KAD synthesis (84.12% was achieved using RT at 250 rpm, which was higher than the shake flask, thus indicating better mixing quality in STR. In a rheological study, a pseudoplastic behavior of KAD mixture was proposed for potential application in lotion formulation.

Kinetics and Optimization of Lipophilic Kojic Acid Derivative Synthesis in Polar Aprotic Solvent Using Lipozyme RMIM and Its Rheological Study.

Science.gov (United States)

Ishak, Nurazwa; Lajis, Ahmad Firdaus B; Mohamad, Rosfarizan; Ariff, Arbakariya B; Mohamed, Mohd Shamzi; Halim, Murni; Wasoh, Helmi

2018-02-24

The synthesis of kojic acid derivative (KAD) from kojic and palmitic acid (C16:0) in the presence of immobilized lipase from Rhizomucor miehei (commercially known as Lipozyme RMIM), was studied using a shake flask system. Kojic acid is a polyfunctional heterocycles that acts as a source of nucleophile in this reaction allowing the formation of a lipophilic KAD. In this study, the source of biocatalyst, Lipozyme RMIM, was derived from the lipase of Rhizomucor miehei immobilized on weak anion exchange macro-porous Duolite ES 562 by the adsorption technique. The effects of solvents, enzyme loading, reaction temperature, and substrate molar ratio on the reaction rate were investigated. In one-factor-at-a-time (OFAT) experiments, a high reaction rate (30.6 × 10 -3 M·min -1 ) of KAD synthesis was recorded using acetone, enzyme loading of 1.25% ( w / v ), reaction time of 12 h, temperature of 50 °C and substrate molar ratio of 5:1. Thereafter, a yield of KAD synthesis was optimized via the response surface methodology (RSM) whereby the optimized molar ratio (fatty acid: kojic acid), enzyme loading, reaction temperature and reaction time were 6.74, 1.97% ( w / v ), 45.9 °C, and 20 h respectively, giving a high yield of KAD (64.47%). This condition was reevaluated in a 0.5 L stirred tank reactor (STR) where the agitation effects of two impellers; Rushton turbine (RT) and pitch-blade turbine (PBT), were investigated. In the STR, a very high yield of KAD synthesis (84.12%) was achieved using RT at 250 rpm, which was higher than the shake flask, thus indicating better mixing quality in STR. In a rheological study, a pseudoplastic behavior of KAD mixture was proposed for potential application in lotion formulation.

Facile synthesis of carbon-11-labeled arylpiperazinylthioalkyl derivatives as new PET radioligands for imaging of 5-HT1AR

International Nuclear Information System (INIS)

Gao Mingzhang; Wang Min; Zheng Qihuang

2012-01-01

Carbon-11-labeled arylpiperazinylthioalkyl derivatives, 2-((4-(4-(2-[ 11 C]methoxyphenyl)piperazin-1-yl)butyl)thio)benzo[d]oxazole ([ 11 C]5a), 2-((4-(4-(2-[ 11 C]methoxyphenyl)piperazin-1-yl)butyl)thio)-5,7-dimethylbenzo [d]oxazole ([ 11 C]5c), 2-((4-(4-(2-[ 11 C]methoxyphenyl)piperazin-1-yl)butyl)thio)benzo[d]thiazole ([ 11 C]5e), 2-((6-(4-(2-[ 11 C]methoxyphenyl)piperazin-1-yl)hexyl)thio)benzo[d]oxazole ([ 11 C]5g), 2-((6-(4-(2-[ 11 C]methoxyphenyl)piperazin-1-yl)hexyl)thio)-5,7-dimethylbenzo [d]oxazole ([ 11 C]5i), and 2-((6-(4-(2-[ 11 C]methoxyphenyl)piperazin-1-yl)hexyl)thio)benzo[d]thiazole ([ 11 C]5k), were prepared from their corresponding phenol precursors with [ 11 C]CH 3 OTf through O-[ 11 C]methylation and isolated by a simplified solid-phase extraction (SPE) method using a Sep-Pak Plus C18 cartridge in 50–60% (n=5) radiochemical yields based on [ 11 C]CO 2 and decay corrected to end of bombardment (EOB). The overall synthesis time from EOB was 23 min, the radiochemical purity was >99%, and the specific activity at end of synthesis (EOS) was 277.5±92.5 GBq/μmol (n=5). - Highlights: ► New arylpiperazinylthioalkyl derivatives were synthesized. ► New carbon-11-labeled arylpiperazinylthioalkyl derivatives were synthesized. ► Simplified solid-phase extraction (SPE) method was employed in radiosynthesis.

Synthesis of C-glycosyl-bis-1,2,3-triazole derivatives from 3,4,6-tri-O-acetyl-D-glucal.

Science.gov (United States)

Shamim, Anwar; Souza, Frederico B; Trossini, Gustavo H G; Gatti, Fernando M; Stefani, Hélio A

2015-08-01

We have developed an efficient, CuI-catalyzed, microwave-assisted method for the synthesis of bis-1,2,3-triazole derivatives starting from a 3,4,6-tri-O-acetyl-D-glucal-derived mesylate. This mesylate was obtained from 3,4,6-tri-O-acetyl-D-glucal through C-glycosidation, deprotection of acetate groups to alcohols, and selective mesylation of the primary alcohol. This mesylate moiety was then converted to an azide through a microwave-assisted method with good yield. The azide, once synthesized, was then treated with different terminal alkynes in the presence of CuI to synthesize various bis-triazoles in high yields and short reaction times.

Designing, synthesis, and antimicrobial action of oxazoline and thiazoline derivatives of fatty acid esters.

Science.gov (United States)

Ahmad, Anis; Ahmad, Aiman; Sudhakar, Raja; Varshney, Himani; Subbarao, Naidu; Ansari, Saba; Rauf, Abdul; Khan, Asad U

2017-11-01

In this study, a novel series of oxazoline and thiazoline were designed as inhibitors of cytochrome P450 14 alpha-sterol demethylase (CYP51) from Candida albicans and peptide deformylase (PDF) of Escherichia coli. The long chain dibromo derivative of fatty acid esters on reaction with urea and thiourea gave their corresponding oxazolines and thiazolines, respectively. All the compounds were characterized by their spectral data (IR, 1 H NMR, 13 C NMR and MS) and tested for antibacterial and antifungal activity by disk diffusion assay and minimum inhibitory concentration by the broth microdilution method against gram-positive and gram-negative strains of bacteria as well as fungus strains. The investigation into antimicrobial screening revealed that all the compounds were found to be potent antimicrobial agents. After calculating likeness drug properties of the compounds by Prediction of Activity Spectra for Substances software, ADMET-related descriptors were computed to predict the pharmacokinetic properties for the active and bioavailable compounds by discovery studio 2.5. Molecular docking studies have been performed on PDF of E. coli and CYP 450-14DM of C. albicans to understand the mode of binding of the molecules in the active site of the receptor. Compounds (2-amino-5-(carbomethoxyoctyl)-1,3-oxazoline, 2-amino-5-(carbomethoxyoctyl)-1,3-thiazoline and 2-amino-4-pentyl-5-[(8'R)-8' hydroxy (carbomethoxydecyl)-1,3-oxazoline) showed excellent antimicrobial activity nearly equivalent to the control compounds and compounds, 2-amino-4-octyl-5-(carbomethoxyheptyl)-1,3-oxazolin, 2-amino-4-(2'R)(2'-hydroxy octyl)-5-(carbomethoxyheptyl)-1,3-oxazoline and 2-amino-4-pentyl-5-[(8'R)-8'-hydroxy(carbomethoxy decyl)-1,3-oxazolineshowed vasodilation and antihypertensive properties. Furthermore, a computational analysis of physicochemical parameters revealed that the most of the compounds possessed drug-like attributes. Using Bioinformatics approach, we found a correlation

Synthesis of oligosaccharides derived from lactulose (OsLu using soluble and immobilized Aspergillus oryzae b-galactosidase

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ALEJANDRA eCARDELLE COBAS

2016-03-01

Full Text Available b-galactosidase from Aspergillus oryzae offers a high yield for the synthesis of oligosaccharides derived from lactulose (OsLu by transgalactosylation. Oligosaccharides with degree of polymerization (DP ≥ 3 have shown to possess higher in vitro bifidogenic effect than di- and tetrasaccharides. Thus, in this work, an optimization of reaction conditions affecting the specific selectivity of A. oryzae b-galactosidase for synthesis of OsLu has been carried out to enhance OsLu with DP ≥ 3 production. Assays with b-galactosidase immobilized onto a glutaraldehyde-agarose support were also carried out with the aim of making the process cost-effective and industrially viable. Optimal conditions with both soluble and immobilized enzyme for the synthesis of OsLu with DP ≥ 3 were 50 °C, pH 6.5, 450 g/L of lactulose and 8 U/mL of enzyme, reaching yields of ca. 50% (w/v of total OsLu and ca. 20% (w/v of OsLu-3, being 6′-galactosyl-lactulose the major one, after a short reaction time. Selective formation of disaccharides, however, was favored at 60 °C, pH 4.5, 450 g/L of lactulose and 8 U/mL of enzyme. Immobilization increased the enzymatic stability to temperature changes and allowed to reuse the enzyme. We can conclude that the use, under determined optimal conditions, of the A. oryzae b-galactosidase immobilized on a support of glutaraldehyde-agarose constitutes an efficient and cost-effective alternative to the use of soluble b-galactosidases for the synthesis of prebiotic OsLu mixtures.

Synthesis of Some New 1,3,4-Thiadiazole, Thiazole and Pyridine Derivatives Containing 1,2,3-Triazole Moiety

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Nadia A. Abdelriheem

2017-02-01

Full Text Available In this study, 1-(5-Methyl-1-(p-tolyl-1H-1,2,3-triazol-4-ylethan-1-one, was reacted with Thiosemicarbazide, alkyl carbodithioate and benzaldehyde to give thiosemicarbazone, alkylidenehydrazinecarbodithioate and 3-phenylprop-2-en-1-one-1,2,3-triazole derivatives. The 1,3,4-thiadiazole derivatives containing the 1,2,3-triazole moiety were obtained via reaction of alkylidenecarbodithioate with hydrazonoyl halides. Also, hydrazonoyl halides were reacted with thiosemicarbazone and pyrazolylthioamide to give 1,3-thiazoles derivatives. Subsequently, 3-phenyl2-en-1-one was used to synthesize substituted pyridines and substituted nicotinic acid ester. The latter was converted to its azide compound which was reacted with aromatic amines and phenol to give substituted urea and phenylcarbamate containing 1,2,3-triazole moiety. The newly synthesized compounds were established by elemental analysis, spectral data and alternative synthesis whenever possible.

Optimization of MCM-48 synthesis using factorial design

Energy Technology Data Exchange (ETDEWEB)

Nascimento, A.R. do; Medeiros, R.L.B. de A.; Melo, M. A. de F.; Melo, D.M. de A. [Universitdade Federal do Rio Grande do Norte (UFRN), Natal (Brazil); Souza, M.J.B. de, E-mail: ale3ufs@yahoo.com.br [Universidade Federal de Sergipe (UFS), Sao Cristovao (Brazil)

2016-10-15

MCM-48 mesoporous materials were hydrothermally synthesized according to the 2{sup 2} factorial design by varying the crystallization time and temperature of the synthesis gel, and characterized by means of X-ray diffraction analysis and adsorption of N{sub 2} . In the crystallization temperature and time conditions used, specific areas between 924 to 1102 m{sup 2}.g{sup -1}, pore volumes between 0.015 to 0.087 cm{sup 3}.g{sup -1} and pore diameters between 3.2 to 4.0 nm were obtained. It was observed that for the syntheses performed at high temperature, the crystallization time should be reduced so that the material structure is formed. (author)

Perspective: Toward "synthesis by design": Exploring atomic correlations during inorganic materials synthesis

Science.gov (United States)

Soderholm, L.; Mitchell, J. F.

2016-05-01

Synthesis of inorganic extended solids is a critical starting point from which real-world functional materials and their consequent technologies originate. However, unlike the rich mechanistic foundation of organic synthesis, with its underlying rules of assembly (e.g., functional groups and their reactivities), the synthesis of inorganic materials lacks an underpinning of such robust organizing principles. In the latter case, any such rules must account for the diversity of chemical species and bonding motifs inherent to inorganic materials and the potential impact of mass transport on kinetics, among other considerations. Without such assembly rules, there is less understanding, less predictive power, and ultimately less control of properties. Despite such hurdles, developing a mechanistic understanding for synthesis of inorganic extended solids would dramatically impact the range of new material discoveries and resulting new functionalities, warranting a broad call to explore what is possible. Here we discuss our recent approaches toward a mechanistic framework for the synthesis of bulk inorganic extended solids, in which either embryonic atomic correlations or fully developed phases in solutions or melts can be identified and tracked during product selection and crystallization. The approach hinges on the application of high-energy x-rays, with their penetrating power and large Q-range, to explore reaction pathways in situ. We illustrate this process using two examples: directed assembly of Zr clusters in aqueous solution and total phase awareness during crystallization from K-Cu-S melts. These examples provide a glimpse of what we see as a larger vision, in which large scale simulations, data-driven science, and in situ studies of atomic correlations combine to accelerate materials discovery and synthesis, based on the assembly of well-defined, prenucleated atomic correlations.

Zeolite-like metal–organic frameworks (ZMOFs): design, synthesis, and properties

KAUST Repository

Eddaoudi, Mohamed; Sava, Dorina F.; Eubank, Jarrod F.; Adil, Karim; Guillerm, Vincent

2014-01-01

This review highlights various design and synthesis approaches toward the construction of ZMOFs, which are metal–organic frameworks (MOFs) with topologies and, in some cases, features akin to traditional inorganic zeolites. The interest in this unique subset of MOFs is correlated with their exceptional characteristics arising from the periodic pore systems and distinctive cage-like cavities, in conjunction with modular intra- and/or extra-framework components, which ultimately allow for tailoring of the pore size, pore shape, and/or properties towards specific applications.

Zeolite-like metal–organic frameworks (ZMOFs): design, synthesis, and properties

KAUST Repository

Eddaoudi, Mohamed

2014-10-24

This review highlights various design and synthesis approaches toward the construction of ZMOFs, which are metal–organic frameworks (MOFs) with topologies and, in some cases, features akin to traditional inorganic zeolites. The interest in this unique subset of MOFs is correlated with their exceptional characteristics arising from the periodic pore systems and distinctive cage-like cavities, in conjunction with modular intra- and/or extra-framework components, which ultimately allow for tailoring of the pore size, pore shape, and/or properties towards specific applications.

Synthesis and Design of Integrated Process and Water Networks

DEFF Research Database (Denmark)

Handani, Zainatul B.; Quaglia, Alberto; Gani, Rafiqul

2015-01-01

This work presents the development of a systematic framework for a simultaneous synthesis and design of process and water networks using the superstructure-based optimization approach. In this framework, a new superstructure combining both networks is developed by attempting to consider all...... possible options with respect to the topology of the process and water networks, leading to Mixed Integer Non Linear Programming (MINLP) problem. A solution strategy to solve the multi-network problem accounts explicitly the interactions between the networks by selecting suitable technologies in order...... to transform raw materials into products and produce clean water to be reused in the process at the early stage of design. Since the connection between the process network and the wastewater treatment network is not a straight forward connection, a new converter interval is introduced in order to convert...

Synthesis and evaluation of 18f-labeled benzylideneaniline derivatives as new biomarkers for β-amyloid imaging in Alzheimer's disease

International Nuclear Information System (INIS)

B, Rai Ganeaha; Jeong, Jae Min; Lee, Yun Sang; Chang, Young Soo; Kim, Young Ju; Kim, Hyung Woo; Lee, Dong Soo; Chung, June Key; Lee, Myung Chul

2005-01-01

Noninvasive early detection of the Aβ plaques in Alzheimer's disease (AD) brain may be useful tool for the treatment of AD patients. We herein describe the synthesis of 18 F-labeled benzylideneaniline derivatives utilizing a novel labeling approach for imaging Aβ plaques in AD patients. Condensation of [ 18 F] 4-fluorobenzaldehyde with various aromatic amines afforded 18 F-labeled benzylideneaniline derivatives. The biodistribution of 18F-Iabeled benzylideneaniline derivatives was studied with ICR male mice. The binding affinities of the cold compounds to Aβ (1-40) were determined using [ 125 I] 2-(3'-iodo-4-methylaminophenyl) benzothiazole as a reference standard. The radiochemical yields were 32-44% and radiochemical purities were above 99% after purification. Log P values of the compounds were 1.56-1.58. Some of the benzylideneaniline derivatives showed relatively high binding affinity to Aβ (1-40) aggregates (Ki 149-304 nM). The 18 F-labeled benzylideneaniline derivatives displayed high brain uptake ratio in normal mice (2.9-24.93). The study suggests that these 18 F-labeled compounds may be suitable for Aβ plaque imaging in AD patients

One-Pot Multicomponent Synthesis of Thiourea Derivatives in Cyclotriphosphazenes Moieties

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Zainab Ngaini

2017-01-01

Full Text Available In this study, hexasubstituted thiourea was carried out via reaction of isothiocyanato cyclophosphazene intermediates with a series of aromatics amines and amino acids in a one-pot reaction system. The reaction was not as straightforward as typical thiourea synthesis. Six unexpected thiourea derivatives 3a–f were formed in the presence of cyclotriphosphazene moieties in good yields (53–82%. The structures of 3a–f were characterized by elemental analysis and FTIR, 1H, 13C, and 31P NMR spectroscopies. The occurrence of reverse thioureas formation in a one-pot reaction system is discussed. The possible binding interaction of the synthesised thiourea 3a-b in comparison to the predicted phenyl thiourea 5a-b and the targeted 4a with enzyme enoyl ACP reductase (FabI is also discussed. Molecular docking of the targeted hexasubstituted thiourea 4a is able to give higher binding affinity of −7.5 kcal/mol compared to 5a-b (−5.9 kcal/mol and −6.3 kcal/mol and thiourea 3a-b (−4.5 kcal/mol and −4.7 Kcal/mol.

Synthesis of naturally-derived macromolecules through simplified electrochemically mediated ATRP

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Paweł Chmielarz

2017-11-01

Full Text Available The flavonoid-based macroinitiator was received for the first time by the transesterification reaction of quercetin with 2-bromoisobutyryl bromide. In accordance with the “grafting from” strategy, a naturally-occurring star-like polymer with a polar 3,3',4',5,6-pentahydroxyflavone core and hydrophobic poly(tert-butyl acrylate (PtBA side arms was synthesized via a simplified electrochemically mediated ATRP (seATRP, utilizing only 78 ppm by weight (wt of a catalytic CuII complex. To demonstrate the possibility of temporal control, seATRP was carried out utilizing a multiple-step potential electrolysis. The rate of the polymerizations was well-controlled by applying optimal potential values during preparative electrolysis to prevent the possibility of intermolecular coupling of the growing polymer arms. This appears to be the first report using on-demand seATRP for the synthesis of QC-(PtBA-Br5 pseudo-star polymers. The naturally-derived macromolecules showed narrow MWDs (Đ = 1.08–1.11. 1H NMR spectral results confirm the formation of quercetin-based polymers. These new flavonoid-based polymer materials may find applications as antifouling coatings and drug delivery systems.

The significance of different diacylgycerol synthesis pathways on plant oil composition and bioengineering

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Philip David Bates

2012-07-01

Full Text Available The unique properties of vegetable oils from different plants utilized for food, industrial feedstocks, and fuel is dependent on the fatty acid (FA composition of triacylglycerol (TAG. Plants can use two main pathways to produce diacylglycerol (DAG, the immediate precursor molecule to TAG synthesis: 1 De novo DAG synthesis, and 2 conversion of the membrane lipid phosphatidylcholine (PC to DAG. The FA esterified to PC are also the substrate for FA modification (e.g. desaturation, hydroxylation, etc., such that the FA composition of PC-derived DAG can be substantially different than that of de novo DAG. Since DAG provides two of the three FA in TAG, the relative flux of TAG synthesis from de novo DAG or PC-derived DAG can greatly affect the final oil FA composition. Here we review how the fluxes through these two alternate pathways of DAG/TAG synthesis are determined and present evidence that suggests which pathway is utilized in different plants. Additionally, we present examples of how the endogenous DAG synthesis pathway in a transgenic host plant can produce bottlenecks for engineering of plant oil FA composition, and discuss alternative strategies to overcome these bottlenecks to produce crop plants with designer vegetable oil compositions.

Efficient synthesis of phosphonodepsipeptides derived from norleucine

Czech Academy of Sciences Publication Activity Database

Pícha, Jan; Buděšínský, Miloš; Hančlová, Ivona; Šanda, Miloslav; Fiedler, Pavel; Vaněk, Václav; Jiráček, Jiří

2009-01-01

Roč. 65, č. 31 (2009), s. 6090-6103 ISSN 0040-4020 R&D Projects: GA ČR GA203/06/1405; GA MŠk(CZ) LC06077 Institutional research plan: CEZ:AV0Z40550506 Keywords : phosphonate * pseudopeptide * inhibitor * synthesis * norleucine Subject RIV: CC - Organic Chemistry Impact factor: 3.219, year: 2009

Synthesis, characterization and serum albumin binding studies of vitamin K3 derivatives.

Science.gov (United States)

Suganthi, Murugesan; Elango, Kuppanagounder P

2017-01-01

Synthesis, characterization and bovine serum albumin (BSA) binding properties of three derivatives of vitamin K3 have been described. Results of UV-Vis and fluorescence spectra indicate complexation between BSA and the ligands with conformational changes in protein, which is strongly supported by synchronous and three dimensional fluorescence studies. Addition of the ligands quenches the fluorescence of BSA which is accompanied by reduction in quantum yield (Ф) from 0.1010 to 0.0775-0.0986 range. Thermodynamic investigations reveal that hydrophobic interaction is the major binding force in the spontaneous binding of these ligands with BSA. The binding constants obtained depend on the substituent present in the quinone ring, which correlates linearly with the Taft's field substituent constant (σ F ). The results show that compound with strong electron withdrawing nitro-group forms relatively stronger complex with BSA than amino and thioglycolate substituted ones. Circular dichroism studies show that the α-helical content of the protein, upon complexation with the ligands, decreases in the case of amino and nitro substituted vitamin K3 while increases in thioglycolate substituted compound. Molecular docking studies indicated that the vitamin K3 derivatives are surrounded by hydrophobic residues of the BSA molecule, which is in good agreement with the results of fluorescence spectral and thermodynamic studies. Copyright © 2016 Elsevier B.V. All rights reserved.

SYNTHESIS OF N- ACETONITRIL AND N- ETHYLAMINE- 3- HYDROXYPYRIDINONES AS IRON (III CHELATORS

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L.A. SAGHAEI

2000-12-01

Full Text Available Background. The need of iron-chelating agents as orally active alternatives to desferal for the treatment of iron overload in thalassaemic patients, has stimulated considerable research efforts in the synthesis of new metal chelators. One of the member of hydroxypyridinones (2,3- dimethyl-3- hydroxypyridinones has so far received the most attention. This compound is rapidly glucuronidated into a non-chelating metabolite, which partly explains why high doses of the compound has to be used in order to achieve negative balance. This metabolic behavior has led the medicinal chemists to design compounds such as N-hydroxyalkyl derivatives which do not undergo extensive metabolism. The objective of the present work was to further synthesis and design new derivatives of hydroxypyridinones (N- acetonitril and N-ethylamine derivatives Methods. The synthesis route involves the benzylation of hydroxyl group of maltol (ethyl maltol using benzyl chloride conversion of the benazylated maltol (ethyl maltol to the N-acetonitril bezylated pyridinone derivatives by introducing the aminoacetonitril in pyridine solvent and cleavage of benzyl group by hydrogenation method or using the bromodimethyl borane to form the N-acetonitril or N- ethylamine- 3- hydroxypyridinones respectively.
Results. In this work three final compounds such as 1- (2- aminoethyl- 2- methyl- 3-hydroxypyridin- 4- one, 1- (2- aminoethyl- 2- ethyl- 3- hydroxypyridin-4- one and 1- cyanomethyl -2- methyl- 3- hydroxypyridin- 4- one were synthesized.
Discussion. Identification and structural elucidation of compounds were achieved by IH NMR and Mass spectra, elemental analysis and through physical constants. The biological effects of compounds will be studied in the near future.

Design, Synthesis and Evaluation of Novel Phthalimide Derivatives as in Vitro Anti-Microbial, Anti-Oxidant and Anti-Inflammatory Agents

Czech Academy of Sciences Publication Activity Database

Lamie, P.F.; Philoppes, J.N.; El-Gendy, A.O.; Rárová, Lucie; Grúz, Jiří

2015-01-01

Roč. 20, č. 9 (2015), s. 16620-16642 ISSN 1420-3049 R&D Projects: GA MŠk(CZ) LO1204 Institutional support: RVO:61389030 Keywords : synthesis * phthalimides * anti-microbial Subject RIV: EB - Genetics ; Molecular Biology Impact factor: 2.465, year: 2015

Enaminone in heterocyclic synthesis: synthesis of new pyrazolopyrazole, pyrazolothienooxazine and pyrazolothienopyridine derivatives

International Nuclear Information System (INIS)

Hafiz, I.S.; Rahim, M.A.M.A.

2014-01-01

The chemical reactivity of enaminone 2 toward some nucleophilic and electrophilic reagents was investigated. Enaminone 2 was used as a key precursor for the synthesis of many important heterocyclic compounds. The synthesized compounds were characterized by IR, 1H-NMR, MS spectral and elemental analysis. (author)

Design of quadrature mirror filter bank using Lagrange multiplier method based on fractional derivative constraints

Directory of Open Access Journals (Sweden)

B. Kuldeep

2015-06-01

Full Text Available Fractional calculus has recently been identified as a very important mathematical tool in the field of signal processing. Digital filters designed by fractional derivatives give more accurate frequency response in the prescribed frequency region. Digital filters are most important part of multi-rate filter bank systems. In this paper, an improved method based on fractional derivative constraints is presented for the design of two-channel quadrature mirror filter (QMF bank. The design problem is formulated as minimization of L2 error of filter bank transfer function in passband, stopband interval and at quadrature frequency, and then Lagrange multiplier method with fractional derivative constraints is applied to solve it. The proposed method is then successfully applied for the design of two-channel QMF bank with higher order filter taps. Performance of the QMF bank design is then examined through study of various parameters such as passband error, stopband error, transition band error, peak reconstruction error (PRE, stopband attenuation (As. It is found that, the good design can be obtained with the change of number and value of fractional derivative constraint coefficients.

Design and Synthesis of Polyimides Based on Carbocyclic Pseudo-Tröger’s Base-Derived Dianhydrides for Membrane Gas Separation Applications

KAUST Repository

Ma, Xiaohua

2017-07-24

Two novel carbocyclic pseudo-Tröger’s base-derived dianhydrides, 5,6,11,12-tetrahydro-5,11-methanodibenzo[a,e][8]annulene-2,3,8,9-tetracarboxylic anhydride (CTB1) and its dione-substituted analogue 6,12-dioxo-5,6,11,12-tetrahydro-5,11-methanodibenzo[a,e][8]annulene-2,3,8,9-tetracarboxylic dianhydride (CTB2), were made and used for the synthesis of soluble polyimides of intrinsic microporosity with 3,3′-dimethylnaphthidine (DMN). The polyimides CTB1-DMN and CTB2-DMN exhibited excellent thermal stability of ∼500 °C and high BET surface areas of 580 and 469 m2 g–1, respectively. A freshly made dione-substituted CTB2-DMN membrane demonstrated promising gas separation performance with O2 permeability of 206 barrer and O2/N2 selectivity of 5.2. A higher O2 permeability of 320 barrer and lower O2/N2 selectivity of 4.2 were observed for a fresh CTB1-DMN film due to its higher surface area and less tightly packed structure as indicated by weaker charge-transfer complex interactions. Physical aging over 60 days resulted in reduction in gas permeability and moderately enhanced selectivity. CTB2-DMN exhibited notable performance with gas permeation data located between the 2008 and 2015 permeability/selectivity upper bounds for O2/N2 and H2/CH4.

SYNTHESIS OF BIS-QUINOXALINE DERIVATIVES USING TONSIL ...

African Journals Online (AJOL)

A convenient and efficient synthesis of new bis-quinoxaline is described, involving ... the following composition (in %): SiO2: 74.5, Al2O3: 9.3, MgO: 0.4, Fe2O3: 1.3, CaO: 4.0, K2O: 0.4 and .... Tonsil clay is a nanoparticle with layered structure.

Uncovering the Design Principle of Amino Acid-Derived Photoluminescent Biodots with Tailor-Made Structure-Properties and Applications for Cellular Bioimaging.

Science.gov (United States)

Xu, Hesheng Victor; Zheng, Xin Ting; Zhao, Yanli; Tan, Yen Nee

2018-06-01

Natural amino acids possess side chains with different functional groups (R groups), which make them excellent precursors for programmable synthesis of biomolecule-derived nanodots (biodots) with desired properties. Herein, we report the first systematic study to uncover the material design rules of biodot synthesis from 20 natural α-amino acids via a green hydrothermal approach. The as-synthesized amino acid biodots (AA dots) are comprehensively characterized to establish a structure-property relationship between the amino acid precursors and the corresponding photoluminescent properties of AA dots. It was found that the amino acids with reactive R groups, including amine, hydroxyl, and carboxyl functional groups form unique C-O-C/C-OH and N-H bonds in the AA dots which stabilize the surface defects, giving rise to brightly luminescent AA dots. Furthermore, the AA dots were found to be amorphous and the length of the R group was observed to affect the final morphology (e.g., disclike nanostructure, nanowire, or nanomesh) of the AA dots, which in turn influence their photoluminescent properties. It is noteworthy to highlight that the hydroxyl-containing amino acids, that is, Ser and Thr, form the brightest AA dots with a quantum yield of 30.44% and 23.07%, respectively, and possess high photostability with negligible photobleaching upon continuous UV exposure for 3 h. Intriguingly, by selective mixing of Ser or Thr with another amino acid precursor, the resulting mixed AA dots could inherit unique properties such as improved photostability and significant red shift in their emission wavelength, producing enhanced green and red fluorescent intensity. Moreover, our cellular studies demonstrate that the as-synthesized AA dots display outstanding biocompatibility and excellent intracellular uptake, which are highly desirable for imaging applications. We envision that the material design rules discovered in this study will be broadly applicable for the rational

Design, Specification, and Synthesis of Aircraft Electric Power Systems Control Logic

Science.gov (United States)

Xu, Huan

Cyber-physical systems integrate computation, networking, and physical processes. Substantial research challenges exist in the design and verification of such large-scale, distributed sensing, actuation, and control systems. Rapidly improving technology and recent advances in control theory, networked systems, and computer science give us the opportunity to drastically improve our approach to integrated flow of information and cooperative behavior. Current systems rely on text-based specifications and manual design. Using new technology advances, we can create easier, more efficient, and cheaper ways of developing these control systems. This thesis will focus on design considerations for system topologies, ways to formally and automatically specify requirements, and methods to synthesize reactive control protocols, all within the context of an aircraft electric power system as a representative application area. This thesis consists of three complementary parts: synthesis, specification, and design. The first section focuses on the synthesis of central and distributed reactive controllers for an aircraft elec- tric power system. This approach incorporates methodologies from computer science and control. The resulting controllers are correct by construction with respect to system requirements, which are formulated using the specification language of linear temporal logic (LTL). The second section addresses how to formally specify requirements and introduces a domain-specific language for electric power systems. A software tool automatically converts high-level requirements into LTL and synthesizes a controller. The final sections focus on design space exploration. A design methodology is proposed that uses mixed-integer linear programming to obtain candidate topologies, which are then used to synthesize controllers. The discrete-time control logic is then verified in real-time by two methods: hardware and simulation. Finally, the problem of partial observability and

Organic carbamates in drug design and medicinal chemistry.

Science.gov (United States)

Ghosh, Arun K; Brindisi, Margherita

2015-04-09

The carbamate group is a key structural motif in many approved drugs and prodrugs. There is an increasing use of carbamates in medicinal chemistry and many derivatives are specifically designed to make drug-target interactions through their carbamate moiety. In this Perspective, we present properties and stabilities of carbamates, reagents and chemical methodologies for the synthesis of carbamates, and recent applications of carbamates in drug design and medicinal chemistry.

Design, Synthesis and Biological Evaluation of Benzohydrazide Derivatives Containing Dihydropyrazoles as Potential EGFR Kinase Inhibitors

Directory of Open Access Journals (Sweden)

Hai-Chao Wang

2016-08-01

Full Text Available A series of novel benzohydrazide derivatives containing dihydropyrazoles have been synthesized as potential epidermal growth factor receptor (EGFR kinase inhibitors and their biological activities as potential antiproliferative agents have been evaluated. Among these compounds, compound H20 exhibited the most potent antiproliferative activity against four cancer cell line variants (A549, MCF-7, HeLa, HepG2 with IC50 values of 0.46, 0.29, 0.15 and 0.21 μM respectively, which showed the most potent EGFR inhibition activities (IC50 = 0.08 μM for EGFR. Molecular modeling simulation studies were performed in order to predict the biological activity and activity relationship (SAR of these benzohydrazide derivatives. These results suggested that compound H20 may be a promising anticancer agent.

Synthesis and binding studies of Alzheimer ligands on solid support.

Science.gov (United States)

Rzepecki, Petra; Geib, Nina; Peifer, Manuel; Biesemeier, Frank; Schrader, Thomas

2007-05-11

Aminopyrazole derivatives constitute the first class of nonpeptidic rationally designed beta-sheet ligands. Here we describe a double solid-phase protocol for both synthesis and affinity testing. The presented solid-phase synthesis of four types of hybrid compounds relies on the Fmoc strategy and circumvents subsequent HPLC purification by precipitating the final product from organic solution in pure form. Hexa- and octapeptide pendants with internal di- and tetrapeptide bridges are now amenable in high yields to combinatorial synthesis of compound libraries for high-throughput screening purposes. Solid-phase peptide synthesis (SPPS) on an acid-resistant PAM allows us, after PMB deprotection, to subject the free aminopyrazole binding sites in an immobilized state to on-bead assays with fluorescence-labeled peptides. From the fluorescence emission intensity decrease, individual binding constants can be calculated via reference curves by simple application of the law of mass action. Gratifyingly, host/guest complexation can be monitored quantitatively even for those ligands, which are almost insoluble in water.

Synthesis of Substituted α-Trifluoromethyl Piperidinic Derivatives

Directory of Open Access Journals (Sweden)

Sarah Rioton

2017-03-01

Full Text Available A comprehensive survey of pathways leading to the generation of α-trifluoromethyl monocyclic piperidinic derivatives is provided (65 references. These compounds have been synthesized either from 6-membered rings e.g., pipecolic acid or lactam derivatives by introduction a trifluoromethyl group, from pyridine or pyridinone derivatives by reduction, and from 5-membered rings e.g., prolinol derivatives by ring expansion, from linear amines by cyclization or from dienes/dienophiles by [4 + 2]-cycloaddition.

a convenient synthesis of pyrandione derivatives using p

African Journals Online (AJOL)

N. Benosmane

2016-09-01

Sep 1, 2016 ... P-TOLUENESULFONIC ACID AS CATALYST UNDER ULTRASOUND ... improvement a green organic reaction methodology, which is ..... [5] Tan S F, Ang K P, Jayachandran H L. Synthesis and characterisation of copper(II),.

Synthesis of organosilicon derivatives of [1]benzothieno[3,2-b][1]-benzothiophene for efficient monolayer Langmuir-Blodgett organic field effect transistors.

Science.gov (United States)

Borshchev, O V; Sizov, A S; Agina, E V; Bessonov, A A; Ponomarenko, S A

2017-01-16

For the first time, the synthesis of organosilicon derivatives of dialkyl[1]benzothieno[3,2-b][1]-benzothiophene (BTBT) capable of forming a semiconducting monolayer at the water-air interface is reported. Self-assembled monolayer organic field-effect transistors prepared from these materials using the Langmuir-Blodgett technique showed high hole mobilities and excellent air stability.

C60-based ebselen derivative: synthesis by bingel cyclopropanation and enhanced antioxidative and neuroprotective activity

International Nuclear Information System (INIS)

Xufeng Liu; Wenchao Guan; Wengshan Ke

2007-01-01

C 60 -based ebselen derivative 3 was synthesized through Bingel cyclopropanation of C 60 with the ebselen malonate 2. Compound 3 was obtained in 42% yield (based on consumed C 60 ) in a three-step synthesis starting from 2-(chloroseleno)benzoyl chloride and 2-(2aminoethoxy)ethanol. Its structure was confirmed by 1H NMR, 13 C NMR, IR, UV and FAB-MS spectroscopy analyses. In order to verify the enhanced antioxidative and neuroprotective activity of 3, a C 60 derivative (4), an ebselen derivative (2), and their mixture (4 plus 2 in equimolar ratio) were employed to treat cortical neuronal cells, following the same procedure used with 3 and at the same final concentration (30 μmol L -1 ). Cell viabilities of the four treated groups were estimated by LDH (lactic dehydrogenase) leakage and MTT (3-(4, 5-dimethylthiazole-2yl)-2,5-diphenyl-tetrazolium bromide) assays. Results showed that the antioxidative and protective activities of C 60 -based ebselen derivative 3 against H 2 O 2 -mediated neuronal injury (MTT(OD) 0.364 ± 0.028; LDH release (UL -1 ) 4.66 ± 0.28) were significantly higher than those of C 6 )0 derivative 4 (MTT(OD) 0.324 ± 0.025; LDH release (UL -1 ) 5.39 ± 0.17), ebselen derivative 2 (MTT(OD) 0.294 ± 0.021; LDH release (UL -1 ) 5.71 ± 0.27), and the mixture of 4 and 2 (MTT(OD) 0.310 ± 0.018; LDH release (UL -1 ) 5.54 ±0.39). These findings demonstrated that the combination of two molecular units with similar biological activities (C 60 and ebselen) may be a desirable way of obtaining new and more biologically effective C 60 -based compounds. (author)

Potent New Small-Molecule Inhibitor of Botulinum Neurotoxin Serotype A Endopeptidase Developed by Synthesis-Based Computer-Aided Molecular Design

Science.gov (United States)

2009-11-01

simulations; (4) synthesis and evaluation of the molecules from Step 2 or 3 (e.g., synthesizing and testing AHP). From synthetic chemistry point of view...2000) Synthesis of 6H-indolo [2,3-b][1,6]naphthyridines and related compounds as the 5-Aza analogues of ellipticine alkaloids . J Org Chem 65: 7977–7983...Potent New Small-Molecule Inhibitor of Botulinum Neurotoxin Serotype A Endopeptidase Developed by Synthesis -Based Computer-Aided Molecular Design

Synthesis and evaluation of fluorinated derivatives of fentanyl as candidates for opiate receptor studies using positron emission tomography

Energy Technology Data Exchange (ETDEWEB)

Hwang, Dahren; Feliu, A L; Wolf, A P; MacGregor, R R; Fowler, J S; Arnett, C D

1986-03-01

Three fluorinated derivatives of fentanyl, fluorofentanyl (3), keto-fluorofentanyl (5), and fluorofentanol (6), were synthesized and their abilities to compete with /sup 3/diprenorphine for binding sites in guinea pig brain membranes were determined. The relative potencies were fentanyl > 3 approx.= 6 >> 5. On the basis of its apparent affinity for opiate receptors and its relative ease of synthesis, 6 was selected for further study. Fentanyl was slightly better than 6 in its ability to compete with (/sup 3/H)naltrexone for binding sites in rat brain membranes. Both fentayl and 6 exhibited a similar high ''sodium ratio'' (quotient of the IC/sub 50/'s against (/sup 3/H)naltrexone in the presence and absence of sodium chloride) generally characteristic of opiate agonists. The analgesic potencies of fentanyl and 6 were determined in rats by measuring suppression of locomotion and vocalization responses to footshock. 6 appeared slightly less potent than fentanyl, but produced a similar analgesia and catalepsy which was entirely blocked by pretreatment of rats with naloxone, an opiate antagonist. A rapid synthesis of (/sup 18/F)-6 was developed and the tissue distribution of (/sup 18/F)-6 in mice was determined 5, 60, and 120 minutes after intravenous injection. The use of this general route to /sup 18/F-labeled derivatives of fentanyl for studies of the opiate receptor using positron emission tomography is planned.

Synthesis and evaluation of fluorinated derivatives of fentanyl as candidates for opiate receptor studies using positron emission tomography

International Nuclear Information System (INIS)

Dahren Hwang; Feliu, A.L.; Wolf, A.P.; MacGregor, R.R.; Fowler, J.S.; Arnett, C.D.

1986-01-01

Three fluorinated derivatives of fentanyl, fluorofentanyl (3), keto-fluorofentanyl (5), and fluorofentanol (6), were synthesized and their abilities to compete with 3 diprenorphine for binding sites in guinea pig brain membranes were determined. The relative potencies were fentanyl > 3 approx.= 6 >> 5. On the basis of its apparent affinity for opiate receptors and its relative ease of synthesis, 6 was selected for further study. Fentanyl was slightly better than 6 in its ability to compete with [ 3 H]naltrexone for binding sites in rat brain membranes. Both fentayl and 6 exhibited a similar high ''sodium ratio'' (quotient of the IC 50 's against [ 3 H]naltrexone in the presence and absence of sodium chloride) generally characteristic of opiate agonists. The analgesic potencies of fentanyl and 6 were determined in rats by measuring suppression of locomotion and vocalization responses to footshock. 6 appeared slightly less potent than fentanyl, but produced a similar analgesia and catalepsy which was entirely blocked by pretreatment of rats with naloxone, an opiate antagonist. A rapid synthesis of [ 18 F]-6 was developed and the tissue distribution of [ 18 F]-6 in mice was determined 5, 60, and 120 minutes after intravenous injection. The use of this general route to 18 F-labeled derivatives of fentanyl for studies of the opiate receptor using positron emission tomography is planned. (author)

Design and Synthesis of New Peptidomimetics as Potential Inhibitors of MurE.

Science.gov (United States)

Zivec, Matej; Turk, Samo; Blanot, Didier; Gobec, Stanislav

2011-03-01

With the continuing emergence and spread of multidrug-resistant bacteria, there is an urgent need for the development of new antimicrobial agents. One possible source of new antibacterial targets is the biosynthesis of the bacterial cell-wall peptidoglycan. The assembly of the peptide stem is carried out by four essential enzymes, known as the Mur ligases (MurC, D, E and F). We have designed and synthesised a focused library of compounds as potential inhibitors of UDP-N-acetylmuramoyl-L-alanyl-D-glutamate:L-lysine ligase (MurE) from Staphylococcus aureus. This was achieved using two approaches: (i) synthesis of transition-state analogues based on the methyleneamino core; and (ii) synthesis of MurE reaction product analogues. Two methyleneamino-based compounds are identified as initial hits for inhibitors of MurE.

Solvent-Free Synthesis of Quaternary Metal Sulfide Nanoparticles Derived from Thiourea

KAUST Repository

Bhunia, Manas Kumar; Abou-Hamad, Edy; Anjum, Dalaver H.; Gurinov, Andrei; Takanabe, Kazuhiro

2017-01-01

The synthesis of metal sulfide (MS) materials with sizes in the sub-10 nm regime often requires capping agents with long hydrocarbon chains that affect their structures and properties. Herein, this study presents a molten-state synthesis method

Design, synthesis, and characterization of novel fine-particle, unsupported catalysts for coal liquefaction

Energy Technology Data Exchange (ETDEWEB)

Klein, M.T.

1991-12-30

The purpose of this work is to investigate the kinetics-assisted design, synthesis and characterization of fme-pardcle, unsupported catalysts for coal liquefaction. The goal is to develop a fundamental understanding of coal catalysis and catalysts that will, in turn, allow for the specification of a novel optimal catalyst for coal liquefaction.

Synthesis of novel azaxanthones derived from N-hydroxyazoles

DEFF Research Database (Denmark)

Kristensen, Jesper Langgaard; Vedsø, P.; Begtrup, M.

2002-01-01

The synthesis of a new class of azaxanthones is presented. The N-O functionality of 1-hydroxypyrazole and 1-hydroxy-1,2,3-triazole was used to direct metalation and subsequently in the new ring systems....

Synthesis, molecular docking, DFT calculations and cytotoxicity activity of benzo[g]quinazoline derivatives in choline chloride-urea

Science.gov (United States)

Lakshmanan, Sivalingam; Govindaraj, Dharman; Ramalakshmi, Narayanan; Antony, S. Arul

2017-12-01

Green and highly efficient one-pot three component approach for the synthesis of benzo[g]quinazoline derivatives (6a-g) using Choline chloride-urea (DES). Synthesized compounds 6b and 6g showed the most potent biological activity against A549 lung cancer cell line. Docking simulation was performed to position compounds 6b and 6g showed the greater affinity for anaplastic lymphoma kinase (ALK) receptor. Quantum chemical studies were carried out on these compounds to understand the structural features essential for activity using DFT/6-31G level of theory.

Design, synthesis, and evaluation of an alpha-helix mimetic library targeting protein-protein interactions.

Science.gov (United States)

Shaginian, Alex; Whitby, Landon R; Hong, Sukwon; Hwang, Inkyu; Farooqi, Bilal; Searcey, Mark; Chen, Jiandong; Vogt, Peter K; Boger, Dale L

2009-04-22

The design and solution-phase synthesis of an alpha-helix mimetic library as an integral component of a small-molecule library targeting protein-protein interactions are described. The iterative design, synthesis, and evaluation of the candidate alpha-helix mimetic was initiated from a precedented triaryl template and refined by screening the designs for inhibition of MDM2/p53 binding. Upon identifying a chemically and biologically satisfactory design and consistent with the screening capabilities of academic collaborators, the corresponding complete library was assembled as 400 mixtures of 20 compounds (20 x 20 x 20-mix), where the added subunits are designed to mimic all possible permutations of the naturally occurring i, i + 4, i + 7 amino acid side chains of an alpha-helix. The library (8000 compounds) was prepared using a solution-phase synthetic protocol enlisting acid/base liquid-liquid extractions for purification on a scale that insures its long-term availability for screening campaigns. Screening of the library for inhibition of MDM2/p53 binding not only identified the lead alpha-helix mimetic upon which the library was based, but also suggests that a digestion of the initial screening results that accompany the use of such a comprehensive library can provide insights into the nature of the interaction (e.g., an alpha-helix mediated protein-protein interaction) and define the key residues and their characteristics responsible for recognition.

Design, Synthesis and Characterization of Functional Metal-Organic Framework Materials

KAUST Repository

Alamer, Badriah

2015-06-01

Over the past few decades, vast majority of industrial and academic research throughout the world has witnessed the emergence of materials that can serve as ideal candidates for potential utility in desired applications, and these materials are known as Metal Organic Framework (MOFs). This exceptional new family of porous materials is fabricated by linkage of metal ions or clusters and organic linkers via strong bonds. MOFs have been awarded with remarkable interest and widely studied due to their inherent structural methodology (e.g. use of various metals, expanded library of organic building blocks with different geometry and functionality particularly frameworks designed from carboxylate organic linkers) and unquestionably unique structural and chemical features for many practical applications. (i.e. gas storage/separation, catalysis, drug delivery etc). Simply, metal organic frameworks epitomize the beauty of porous chemical structures. From a design perspective, the introduction of the Molecular Building Block (MBB) approach is actively being pursued pathway by researchers toward the construction of MOFs by employing inorganic building blocks and organic linkers and taking advantage of not only their multiple coordination modes and geometries but also the way in which they are reticulated to generate final framework. In this thesis, research studies will be directed toward (i) the investigation of the relationship between experimental parameters and synthesis of well-known fcu –MOF, (ii) rational design and synthesis of new rare earth (RE) based MOFs, (ii) isoreticular materials based on particular MBB ([M3O(RCO2)6]), M= p-and d-block metals, and (iv) zeolite- like metal organic framework assembled from single-metal ion based MBB ([MN2(CO2)4]) via 2-, 3-,and 4-connected organic linkers. Consequently, the porosity, chemical and thermal stability, and gas sorption properties will be evaluated and detailed.

Direct asymmetric vinylogous aldol reaction of allyl ketones with isatins: Divergent synthesis of 3-hydroxy-2-oxindole derivatives

KAUST Repository

Zhu, Bo

2013-05-03

6 in 1: The highly enantioselective title reaction is mediated by a bifunctional catalyst and leads to E-configured vinylogous aldol products (see scheme). These products are used as common intermediates in the synthesis of six biologically active 3-hydroxy-2-oxindole derivatives (e.g., CPC-1). Computational studies indicated that the observed stereoselectivity is a result of favorable secondary π-π* and H-bonding interactions in the transition state. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Analog Electronic Filters Theory, Design and Synthesis

CERN Document Server

Dimopoulos, Hercules G

2012-01-01

Filters are essential subsystems in a huge variety of electronic systems. Filter applications are innumerable; they are used for noise reduction, demodulation, signal detection, multiplexing, sampling, sound and speech processing, transmission line equalization and image processing, to name just a few. In practice, no electronic system can exist without filters. They can be found in everything from power supplies to mobile phones and hard disk drives and from loudspeakers and MP3 players to home cinema systems and broadband Internet connections. This textbook introduces basic concepts and methods and the associated mathematical and computational tools employed in electronic filter theory, synthesis and design.  This book can be used as an integral part of undergraduate courses on analog electronic filters. Includes numerous, solved examples, applied examples and exercises for each chapter. Includes detailed coverage of active and passive filters in an independent but correlated manner. Emphasizes real filter...

Synthesis and biological evaluation of novel 5-hydroxylaminoisoxazole derivatives as lipoxygenase inhibitors and metabolism enhancing agents.

Science.gov (United States)

Averina, Elena B; Vasilenko, Dmitry A; Gracheva, Yulia A; Grishin, Yuri K; Radchenko, Eugene V; Burmistrov, Vladimir V; Butov, Gennady M; Neganova, Margarita E; Serkova, Tatyana P; Redkozubova, Olga M; Shevtsova, Elena F; Milaeva, Elena R; Kuznetsova, Tamara S; Zefirov, Nikolay S

2016-02-15

A versatile synthesis of novel 5-hydroxylaminoisoxazoles bearing adamantane moieties has been accomplished using the heterocyclization reactions of readily available unsaturated esters by the treatment with tetranitromethane in the presence of triethylamine and subsequent reduction of resulting 5-nitroisoxazoles by SnCl2 with the participation of THF. A number of obtained isoxazole derivatives were evaluated for their antioxidative activity, inhibition of lipoxygenases and impact on the rat liver mitochondria. The majority of tested compounds demonstrated moderate antiradical activity in DPPH test (up to EC50 16μM). The same compounds strongly inhibited soybean lipoxygenase (up to IC50 0.4μM) and Fe(2+)- and Fe(3+)-induced lipid peroxidation (LP) of rat brain cortex homogenate (up to IC50 0.3μM). All tested isoxazole derivatives promoted the phosphorylating respiratory activity simultaneously with maximal stimulated respiratory activity of mitochondria and do not reveal any toxicity towards the primary culture of rat cortex neurons. Copyright © 2015 Elsevier Ltd. All rights reserved.

Synthesis and modifications of heterocyclic derivatives of D-arabinose: potential inhibitors of glucose-6-phosphate isomerase and glucosamine-6-phosphate synthase

International Nuclear Information System (INIS)

Viana, Renato Marcio Ribeiro; Prado, Maria Auxiliadora Fontes; Alves, Ricardo Jose

2008-01-01

The synthesis of -5-(D-arabino-1,2,3,4-tetrahydroxybutyl)tetrazole and -2-(d-arabino-1,2,3,4-tetra-acetoxybutyl)-5-methyl-1,3,4-oxadiazole from d-arabinose is described. Attempts at removing the protecting groups of the oxadiazole derivative were unsuccessful, leading to products resulting from the opening of the oxadiazole ring. The unprotected tetrazole derivative was selectively phosphorylated at the primary hydroxyl group with diethyl phosphoryl chloride. The resulting 5-[d-arabino-4-(diethylphosphoryloxy)-1,2,3-trihydroxybutyl]tetrazole is a protected form of a potential inhibitor of the enzymes glucose-6-phosphate isomerase and glucosamine synthase. (author)

Synthesis, crystal structure, and transport properties of Fe substituted rhombohedral skutterudite derivatives Co4−xFexGe6Se6

KAUST Repository

Wei, Kaya

2014-11-01

We report on the synthesis and low temperature transport properties of rhombohedral derivatives of the cubic skutterudite CoSb3, namely Co4-xFexGe6Se6 with x = 0, 1, 1.5. Rietveld refinement and elemental analyses were used to identify the structure and stoichiometry of the compositions. The thermal conductivity was investigated by employing the Debye model with different phonon-scattering parameters. This investigation demonstrates that Fe substitution is feasible in these skutterudite derivatives and can significantly affect the transport properties as compared with Co4Ge6Se6. © 2014 Elsevier B.V. All rights reserved.

Synthesis, crystal structure, and transport properties of Fe substituted rhombohedral skutterudite derivatives Co4−xFexGe6Se6

KAUST Repository

Wei, Kaya; Dong, Yongkwan; Puneet, Pooja; Tritt, Terry M.; Nolas, George S.

2014-01-01

We report on the synthesis and low temperature transport properties of rhombohedral derivatives of the cubic skutterudite CoSb3, namely Co4-xFexGe6Se6 with x = 0, 1, 1.5. Rietveld refinement and elemental analyses were used to identify the structure and stoichiometry of the compositions. The thermal conductivity was investigated by employing the Debye model with different phonon-scattering parameters. This investigation demonstrates that Fe substitution is feasible in these skutterudite derivatives and can significantly affect the transport properties as compared with Co4Ge6Se6. © 2014 Elsevier B.V. All rights reserved.

Non-linear feedback control of the p53 protein-mdm2 inhibitor system using the derivative-free non-linear Kalman filter.

Science.gov (United States)

Rigatos, Gerasimos G

2016-06-01

It is proven that the model of the p53-mdm2 protein synthesis loop is a differentially flat one and using a diffeomorphism (change of state variables) that is proposed by differential flatness theory it is shown that the protein synthesis model can be transformed into the canonical (Brunovsky) form. This enables the design of a feedback control law that maintains the concentration of the p53 protein at the desirable levels. To estimate the non-measurable elements of the state vector describing the p53-mdm2 system dynamics, the derivative-free non-linear Kalman filter is used. Moreover, to compensate for modelling uncertainties and external disturbances that affect the p53-mdm2 system, the derivative-free non-linear Kalman filter is re-designed as a disturbance observer. The derivative-free non-linear Kalman filter consists of the Kalman filter recursion applied on the linearised equivalent of the protein synthesis model together with an inverse transformation based on differential flatness theory that enables to retrieve estimates for the state variables of the initial non-linear model. The proposed non-linear feedback control and perturbations compensation method for the p53-mdm2 system can result in more efficient chemotherapy schemes where the infusion of medication will be better administered.

Calculation of Quantitative Structure-Activity Relationship Descriptors of Artemisinin Derivatives

Directory of Open Access Journals (Sweden)

Jambalsuren Bayarmaa

2008-06-01

Full Text Available Quantitative structure-activity relationships are based on the construction of predictive models using a set of known molecules and associated activity value. This accurate methodology, developed with adequate mathematical and computational tools, leads to a faster, cheaper and more comprehensive design of new products, reducing the experimental synthesis and testing on animals. Preparation of the QSAR models of artemisinin derivatives was carried out by the genetic function algorithm (GFA method for 91 molecules. The results show some relationships to the observed antimalarial activities of the artemisinin derivatives. The most statistically signi fi cant regression equation obtained from the fi nal GFA relates to two molecular descriptors.

Simulation-Optimization Framework for Synthesis and Design of Natural Gas Downstream Utilization Networks

Directory of Open Access Journals (Sweden)

Saad A. Al-Sobhi

2018-02-01

Full Text Available Many potential diversification and conversion options are available for utilization of natural gas resources, and several design configurations and technology choices exist for conversion of natural gas to value-added products. Therefore, a detailed mathematical model is desirable for selection of optimal configuration and operating mode among the various options available. In this study, we present a simulation-optimization framework for the optimal selection of economic and environmentally sustainable pathways for natural gas downstream utilization networks by optimizing process design and operational decisions. The main processes (e.g., LNG, GTL, and methanol production, along with different design alternatives in terms of flow-sheeting for each main processing unit (namely syngas preparation, liquefaction, N2 rejection, hydrogen, FT synthesis, methanol synthesis, FT upgrade, and methanol upgrade units, are used for superstructure development. These processes are simulated using ASPEN Plus V7.3 to determine the yields of different processing units under various operating modes. The model has been applied to maximize total profit of the natural gas utilization system with penalties for environmental impact, represented by CO2eq emission obtained using ASPEN Plus for each flowsheet configuration and operating mode options. The performance of the proposed modeling framework is demonstrated using a case study.

Synthesis, structural studies and antituberculosis evaluation of new hydrazone derivatives of quinoline and their Zn(II complexes

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Mustapha C. Mandewale

2018-02-01

Full Text Available The quinoline hydrazone ligands were synthesized through multi-step reactions. The 2-hydroxy-3-formylquinoline derivatives (1a–1c were prepared from acetanilide derivatives as starting materials using Vilsmeier–Haack reaction. Then the condensation of 2-hydroxy-3-formylquinoline derivatives with hydrazide derivatives (2a–2c yielded quinoline hydrazone ligands (3a–3i. The synthesis of a new series of Zn(II complexes carried out by refluxing with these quinoline hydrazone ligands (3a–3i is reported. The molecular structures of the ligands (3a–3i and the Zn complexes were characterized by elemental analysis and spectral studies like FT-IR, 1H and 13C NMR, MS, UV–Visible and fluorescence. The preliminary results of antituberculosis study showed that most of the Zn(II complexes 4a–4i demonstrated very good antituberculosis activity while the ligands 3a–3i showed moderate activity. Among the tested compounds 4e and 4g were found to be most active with minimum inhibitory concentration (MIC of 8.00μM and 7.42 μM respectively against Mycobacterium tuberculosis (H37 RV strain ATCC No-27294 which is comparable to “first and second line” drugs used to treat tuberculosis.

Chemical Synthesis and Biological Activities of Novel Pleuromutilin Derivatives with Substituted Amino Moiety

Science.gov (United States)

Shang, Ruofeng; Wang, Shengyu; Xu, Ximing; Yi, Yunpeng; Guo, Wenzhu; YuLiu; Liang, Jianping

2013-01-01

Novel pleuromutilin derivatives designed based on the structure of valnemulin were synthesized and evaluated for their in vitro antibacterial activities. These pleuromutilin derivatives with substituted amino moiety exhibited excellent activities against methicillin-resistant Staphylococcus aureus, methicillin-resistant Staphylococcus epidermidis, Escherichia coli, and Streptococcus agalactiae. Compound 5b showed the highest antibacterial activities and even exceeded tiamulin. Moreover, the docking experiments provided information about the binding model between the synthesized compounds and peptidyl transferase center (PTC) of 23S rRNA. PMID:24376551

Chemical synthesis and biological activities of novel pleuromutilin derivatives with substituted amino moiety.

Directory of Open Access Journals (Sweden)

Ruofeng Shang

Full Text Available Novel pleuromutilin derivatives designed based on the structure of valnemulin were synthesized and evaluated for their in vitro antibacterial activities. These pleuromutilin derivatives with substituted amino moiety exhibited excellent activities against methicillin-resistant Staphylococcus aureus, methicillin-resistant Staphylococcus epidermidis, Escherichia coli, and Streptococcus agalactiae. Compound 5b showed the highest antibacterial activities and even exceeded tiamulin. Moreover, the docking experiments provided information about the binding model between the synthesized compounds and peptidyl transferase center (PTC of 23S rRNA.

Synthesis of nanocrystalline Y2O3 in a specially designed atmospheric pressure radio frequency thermal plasma reactor

International Nuclear Information System (INIS)

Dhamale, G. D.; Mathe, V. L.; Bhoraskar, S. V.; Sahasrabudhe, S. N.; Ghorui, S.

2015-01-01

Synthesis of yttrium oxide nanoparticles in a specially designed radio frequency thermal plasma reactor is reported. Good crystallinity, narrow size distribution, low defect state concentration, high purity, good production rate, single-step synthesis, and simultaneous formation of nanocrystalline monoclinic and cubic phases are some of the interesting features observed. Synthesized particles are characterized through X-ray diffraction, transmission electron microscopy, scanning electron microscopy, Fourier transform infrared spectroscopy, thermo-luminescence (TL), and Brunauer–Emmett–Teller surface area analysis. Polymorphism of the nanocrystalline yttria is addressed in detail. Synthesis mechanism is explored through in-situ emission spectroscopy. Post-synthesis environmental effects and possible methods to eliminate the undesired phases are probed. Defect states are investigated through the study of TL spectra

Equivalence Checking between Pre-synthesis and Post-synthesis Programs by Using VIS

Energy Technology Data Exchange (ETDEWEB)

Lee, Jonghoon; Yoo, Junbeom [Konkuk Univ., Seoul (Korea, Republic of); Choi, Jonggyun; Lee, Jangsoo [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)

2013-05-15

PLC (Programmable Logic Controller)-based Software development, the design programs are translated into implementation programs, and behavioral equivalence between the design and implementation is demonstrated by formal method based technique. In FPGA-based software development, the design programs are also synthesized into implementation programs. However, in this process, testing and simulation based comparison techniques are mainly used. This paper proposes a formal method based technique to demonstrate behavioral equivalence between pre-synthesis and post-synthesis programs with VIS (Verification Interacting with Synthesis) verification system. We translated into BLIF-MV which is front-end of VIS, from Verlag and EDIF net list which synthesized from the same Verlag by an automatic synthesis tool. This paper proposes a formal method based technique to confirm correctness of synthesis by using equivalence checking of VIS verification system. In order to confirm the effectiveness of the proposed technique, we performed a case study with a part of prototype version of the RPS BP, and demonstrated a behavioral equivalence between Verlag HDL and EDIF post-synthesis net list.

Equivalence Checking between Pre-synthesis and Post-synthesis Programs by Using VIS

International Nuclear Information System (INIS)

Lee, Jonghoon; Yoo, Junbeom; Choi, Jonggyun; Lee, Jangsoo

2013-01-01

PLC (Programmable Logic Controller)-based Software development, the design programs are translated into implementation programs, and behavioral equivalence between the design and implementation is demonstrated by formal method based technique. In FPGA-based software development, the design programs are also synthesized into implementation programs. However, in this process, testing and simulation based comparison techniques are mainly used. This paper proposes a formal method based technique to demonstrate behavioral equivalence between pre-synthesis and post-synthesis programs with VIS (Verification Interacting with Synthesis) verification system. We translated into BLIF-MV which is front-end of VIS, from Verlag and EDIF net list which synthesized from the same Verlag by an automatic synthesis tool. This paper proposes a formal method based technique to confirm correctness of synthesis by using equivalence checking of VIS verification system. In order to confirm the effectiveness of the proposed technique, we performed a case study with a part of prototype version of the RPS BP, and demonstrated a behavioral equivalence between Verlag HDL and EDIF post-synthesis net list

Synthesis and Antimicrobial Evaluation of Some Novel Thiazole, Pyridone, Pyrazole, Chromene, Hydrazone Derivatives Bearing a Biologically Active Sulfonamide Moiety

Science.gov (United States)

Darwish, Elham S.; Abdel Fattah, Azza M.; Attaby, Fawzy A.; Al-Shayea, Oqba N.

2014-01-01

This study aimed for the synthesis of new heterocyclic compounds incorporating sulfamoyl moiety suitable for use as antimicrobial agents via a versatile, readily accessible N-[4-(aminosulfonyl)phenyl]-2-cyanoacetamide (3). The 2-pyridone derivatives were obtained via reaction of cyanoacetamide with acetylacetone or arylidenes malononitrile. Cycloaddition reaction of cyanoacetamide with salicyaldehyde furnished chromene derivatives. Diazotization of 3 with the desired diazonium chloride gave the hydrazone derivatives 13a–e. Also, the reactivity of the hydrazone towards hydrazine hydrate to give Pyrazole derivatives was studied. In addition, treatment of 3 with elemental sulfur and phenyl isothiocyanate or malononitrile furnished thiazole and thiophene derivatives respectively. Reaction of 3 with phenyl isothiocyanate and KOH in DMF afforded the intermediate salt 17 which reacted in situ with 3-(2-bromoacetyl)-2H-chromen-2-one and methyl iodide afforded the thiazole and ketene N,S-acetal derivatives respectively. Finally, reaction of 3 with carbon disulfide and 1,3-dibromopropane afforded the N-[4-(aminosulfonyl) phenyl]-2-cyano-2-(1,3-dithian-2-ylidene)acetamide product 22. All newly synthesized compounds were elucidated by considering the data of both elemental and spectral analysis. The compounds were evaluated for both their in vitro antibacterial and antifungal activities and showed promising results. PMID:24445259

Synthesis and Antimicrobial Evaluation of Some Novel Thiazole, Pyridone, Pyrazole, Chromene, Hydrazone Derivatives Bearing a Biologically Active Sulfonamide Moiety

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Elham S. Darwish

2014-01-01

Full Text Available This study aimed for the synthesis of new heterocyclic compounds incorporating sulfamoyl moiety suitable for use as antimicrobial agents via a versatile, readily accessible N-[4-(aminosulfonylphenyl]-2-cyanoacetamide (3. The 2-pyridone derivatives were obtained via reaction of cyanoacetamide with acetylacetone or arylidenes malononitrile. Cycloaddition reaction of cyanoacetamide with salicyaldehyde furnished chromene derivatives. Diazotization of 3 with the desired diazonium chloride gave the hydrazone derivatives 13a–e. Also, the reactivity of the hydrazone towards hydrazine hydrate to give Pyrazole derivatives was studied. In addition, treatment of 3 with elemental sulfur and phenyl isothiocyanate or malononitrile furnished thiazole and thiophene derivatives respectively. Reaction of 3 with phenyl isothiocyanate and KOH in DMF afforded the intermediate salt 17 which reacted in situ with 3-(2-bromoacetyl-2H-chromen-2-one and methyl iodide afforded the thiazole and ketene N,S-acetal derivatives respectively. Finally, reaction of 3 with carbon disulfide and 1,3-dibromopropane afforded the N-[4-(aminosulfonyl phenyl]-2-cyano-2-(1,3-dithian-2-ylideneacetamide product 22. All newly synthesized compounds were elucidated by considering the data of both elemental and spectral analysis. The compounds were evaluated for both their in vitro antibacterial and antifungal activities and showed promising results.

Design and synthesis of diverse functional kinked nanowire structures for nanoelectronic bioprobes.

Science.gov (United States)

Xu, Lin; Jiang, Zhe; Qing, Quan; Mai, Liqiang; Zhang, Qingjie; Lieber, Charles M

2013-02-13

Functional kinked nanowires (KNWs) represent a new class of nanowire building blocks, in which functional devices, for example, nanoscale field-effect transistors (nanoFETs), are encoded in geometrically controlled nanowire superstructures during synthesis. The bottom-up control of both structure and function of KNWs enables construction of spatially isolated point-like nanoelectronic probes that are especially useful for monitoring biological systems where finely tuned feature size and structure are highly desired. Here we present three new types of functional KNWs including (1) the zero-degree KNW structures with two parallel heavily doped arms of U-shaped structures with a nanoFET at the tip of the "U", (2) series multiplexed functional KNW integrating multi-nanoFETs along the arm and at the tips of V-shaped structures, and (3) parallel multiplexed KNWs integrating nanoFETs at the two tips of W-shaped structures. First, U-shaped KNWs were synthesized with separations as small as 650 nm between the parallel arms and used to fabricate three-dimensional nanoFET probes at least 3 times smaller than previous V-shaped designs. In addition, multiple nanoFETs were encoded during synthesis in one of the arms/tip of V-shaped and distinct arms/tips of W-shaped KNWs. These new multiplexed KNW structures were structurally verified by optical and electron microscopy of dopant-selective etched samples and electrically characterized using scanning gate microscopy and transport measurements. The facile design and bottom-up synthesis of these diverse functional KNWs provides a growing toolbox of building blocks for fabricating highly compact and multiplexed three-dimensional nanoprobes for applications in life sciences, including intracellular and deep tissue/cell recordings.

Computer-aided Framework for Synthesis, Design and Retrofit of Wastewater Treatment Plants

DEFF Research Database (Denmark)

Bozkurt, Hande

Water is used for several purposes in houses and industrial applications, which results in the generation of considerable amounts of wastewater. Wastewater should be handled appropriately which is required from legal, environmental as well as economic and societal perspectives. Wastewater treatment...... be formulated as a process synthesis challenge in the sense that a new taskcan be added to the existing treatment line or one or several existing processes can be changed as a result of the emerging needs. Existing plants need retrofitting due to a number of reasons such as: change in the wastewater flow...... plant (WWTP) design is a formidable challenge. One of the key steps involved is the process synthesis - defined as the selection of treatment processes as a combination of unit operations and processes to create the process flow diagram.As a consequence of the emerging technological developments...

Synthesis of Imidazopyridines via Copper-Catalyzed, Formal Aza-[3 + 2] Cycloaddition Reaction of Pyridine Derivatives with α-Diazo Oxime Ethers.

Science.gov (United States)

Park, Sangjune; Kim, Hyunseok; Son, Jeong-Yu; Um, Kyusik; Lee, Sooho; Baek, Yonghyeon; Seo, Boram; Lee, Phil Ho

2017-10-06

The Cu-catalyzed, formal aza-[3 + 2] cycloaddition reaction of pyridine derivatives with α-diazo oxime ethers in trifluoroethanol was used to synthesize imidazopyridines via the release of molecular nitrogen and elimination of alcohol. These methods enabled modular synthesis of a wide range of N-heterobicyclic compounds such as imidazopyridazines, imidazopyrimidines, and imidazopyrazines with an α-imino Cu-carbenoid generated from the α-diazo oxime ethers and copper.

Towards a framework for modular service design synthesis

DEFF Research Database (Denmark)

Løkkegaard, Martin; Mortensen, Niels Henrik; McAloone, Tim C.

2016-01-01

This paper seeks to improve the understanding of how service-based companies can benefit from developing and delivering service offerings from a standardised core of service modules, which are organised through a service architecture. Research within the field is relatively sparse, and there is s......This paper seeks to improve the understanding of how service-based companies can benefit from developing and delivering service offerings from a standardised core of service modules, which are organised through a service architecture. Research within the field is relatively sparse...... model for modular service design synthesis presented in this paper. The case study is based on internal documentation and a high level of interview data. Inductive research methods have been used for the analysis. The presented conceptual model defines three suggested dimensions (Market Segmentation...

Microwave-assisted Synthesis of Benzimidazole Derivatives from Citronellal in Kaffir Lime (Citrus hystrix DC.) Oil

Science.gov (United States)

Sapri Ramadhan, Dwi; Warsito; Dhiaul Iftitah, Elvina

2018-01-01

Benzimidazoles are an important group of heterocyclic aromatic organic compound in the field of medicinal chemistry. It plays a very important role in pharmacological activity such as, analgesic, antiinflammatory, antibacterial, anti ungal, anti iral, antithelmenthic, anti convulsant, antihypertensive, and antiulcer. The synthesis of benzimidazole derivative under microwave irradiation of citronellal as raw material which is extracted from Citrus hystrix DC. (kaffir lime) leaves. The reaction using methanol and dichloromethane as solvent with variation of reaction time at 30, 40, 50, 60, and 70 minutes and mole ratio of citronellal to 1,2-phenylenediamine, 1:1, 1:1.5, and 1:2, respectively. Synthesis products was characterized by FT-IR and GC-MS. The optimum reaction time was obtained at 60 minutes in the present of dichloromethane and 1:2 mole ratio of citronellal to 1,2-phenylenediamine. The yield of the product is 42.19%. Structure of the synthesized compound were assigned on spectrum bands for C=N str at 1661 cm-1, C-N str at 1271 cm-1, C=C str of benzene ring at 1622 and 1456 cm-1 and C=C str of alkene at 1379 cm-1. GC-MS analysis showed single peak with retention time of 15.339 minute and m/z 242.

Synthesis and Characterization of Soy-Based Polyurethane Foam with Utilization of Ethylene Glycol in Polyol

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Flora Elvistia Firdaus

2014-08-01

Full Text Available The use of vegetable oils on replacing petroleum has attracted attention of many researchers. The chemical structure of vegetable oils are different from petrochemicals, so the structure of soybean oil has to be chemicallymodified through its unsaturated fatty acid chain in triglyceride. Atwo step process was conducted for the preparationof soy-polyol in designated temperatures; 50 °C, 60 °C, and 70 °C. Ethylene glycol (EG as co-reagent was taking part in soy-polyol synthesis, and the soy-polyol was used as a sole polyol for polyurethane synthesis. Referred to the previous study, the existence of EG in polyurethane synthesis can improved physical properties of polyurethane foam. The aim of this research is using soy-derived polyol for petro-polyol replacement aligned with drop-off of petro-derived reagent; EG. One step process was applied for the foam synthesis.The ingredients for foam synthesis; soy-polyol, Toluene diisocyanate (TDI: a mixture of 2.4 and 2.6 isomers in ratio of 80:20 (TDI T-80, surfactant, and distilled water. The synergize of stoichiometry ratio of co-reagent EG to soy-epoxide with best temperature, with the absence of EG in polyurethane formula can produce an ultimate property of polyurethane foam. 

Langmuir-Blodgett Films of Graphene Derivatives

DEFF Research Database (Denmark)

Petersen, Søren Vermehren

The work presented in this PhD thesis can be divided into two main categories: 1) Syn-thesis and Langmuir-Blodgett assembly of graphene derivatives and 2) Application and characterization of graphene derivatives as an interface material in molecular electron-ics. While the first category could...... be divided further, the synthesis and Langmuir-Blodgett results are intertwined in such a way that it would be more confusing to pre-sent them separately. The Langmuir-Blodgett deposition also played a crucial, but more isolated, part in the investigation of graphene derivatives as interface material....... Solution processable graphene in the form of chemically derived graphene has been synthesized through the modified Hummers method with subsequent reduction into reduced graphene oxide with hydrazine. The completeness of oxidation, the effect of the refinement steps and the reduction of the graphene oxide...

One-pot synthesis and cytotoxicity studies of new Mannich base derivatives of polyether antibiotic--lasalocid acid.

Science.gov (United States)

Huczyński, Adam; Rutkowski, Jacek; Borowicz, Izabela; Wietrzyk, Joanna; Maj, Ewa; Brzezinski, Bogumil

2013-09-15

Seven Mannich base derivatives of polyether antibiotic Lasalocid acid (2a-2g) were synthesized and screened for their antiproliferative activity against various human cancer cell lines. A novel chemoselective one-pot synthesis of these Mannich bases was developed. Compounds 2a-2c and 2g with sterically smaller dialkylamine substituent, displayed potent antiproliferative activity (IC50: 3.2-7.3 μM), and demonstrated higher than twofold selectivity for specific type of cancer. The nature of Mannich base substituent on C-2 atom at the aromatic ring may be critical in the search for selectivity towards a particular cancer cell. Copyright © 2013 Elsevier Ltd. All rights reserved.

De novo design and synthesis of ultra-short peptidomimetic antibiotics having dual antimicrobial and anti-inflammatory activities.

Science.gov (United States)

Murugan, Ravichandran N; Jacob, Binu; Ahn, Mija; Hwang, Eunha; Sohn, Hoik; Park, Hyo-Nam; Lee, Eunjung; Seo, Ji-Hyung; Cheong, Chaejoon; Nam, Ky-Youb; Hyun, Jae-Kyung; Jeong, Ki-Woong; Kim, Yangmee; Shin, Song Yub; Bang, Jeong Kyu

2013-01-01

Much attention has been focused on the design and synthesis of potent, cationic antimicrobial peptides (AMPs) that possess both antimicrobial and anti-inflammatory activities. However, their development into therapeutic agents has been limited mainly due to their large size (12 to 50 residues in length) and poor protease stability. In an attempt to overcome the issues described above, a set of ultra-short, His-derived antimicrobial peptides (HDAMPs) has been developed for the first time. Through systematic tuning of pendant hydrophobic alkyl tails at the N(π)- and N(τ)-positions on His, and the positive charge of Arg, much higher prokaryotic selectivity was achieved, compared to human AMP LL-37. Additionally, the most potent HDAMPs showed promising dual antimicrobial and anti-inflammatory activities, as well as anti-methicillin-resistant Staphylococcus aureus (MRSA) activity and proteolytic resistance. Our results from transmission electron microscopy, membrane depolarization, confocal laser-scanning microscopy, and calcein-dye leakage experiments propose that HDAMP-1 kills microbial cells via dissipation of the membrane potential by forming pore/ion channels on bacterial cell membranes. The combination of the ultra-short size, high-prokaryotic selectivity, potent anti-MRSA activity, anti-inflammatory activity, and proteolytic resistance of the designed HDAMP-1, -3, -5, and -6 makes these molecules promising candidates for future antimicrobial therapeutics.

Synthesis, photochemical synthesis and antitumor evaluation of novel derivatives of thieno[3',2':4,5]thieno[2,3-c]quinolones.

Science.gov (United States)

DoganKoruznjak, Jasna; Slade, Neda; Zamola, Branimir; Pavelić, Kresimir; Karminski-Zamola, Grace

2002-05-01

The novel derivatives of thieno[3',2':4,5]thieno[2,3-c]quinolones 6a, 6b, 7, 10a and 10b were synthesized in multistep synthesis starting from thiophene-3-carboxaldehyde and malonic acid reacting in aldol condensation or from 3-bromothiophenes or methyl 4-bromothiophene-2-carboxylate reacting in Heck reaction. They resulted in corresponding substituted thienylacrylic acids 3a-c, which were cyclized into thieno[2,3-c]thiophene-2-carbonyl chlorides 4a-c and converted into thieno[2,3-c]thiophene-2-carboxamides 5a-d. Prepared carboxamides were photochemically dehydrohalogenated into corresponding substituted thieno[3',2':4,5]thieno[2,3-c]quinolones 6a-d. Compound 7 was prepared from 6d by alkylation with N-[3-(dimethylamino)propyl]chloride hydrochloride in the presence of NaH. Compounds 10a and 10b were prepared from 6c in the multistep synthesis over acid 8 and acid chloride 9. Compounds 6a, 6b, 7, 10a and 10b were found to exert cytostatic activities against malignant cell lines: pancreatic carcinoma (MiaPaCa2), breast carcinoma (MCF7), cervical carcinoma (HeLa), laryngeal carcinoma (Hep2), colon carcinoma (CaCo-2), melanoma (HBL), and human fibroblast cell lines (WI-38). The compound 6b, which bears the 3-dimethylaminopropyl substituent on quinolone nitrogen and methoxycarbonyl substituent on position 9, exhibited marked antitumor activity. On the contrary, compound 7, which also bears the 3-dimethylaminopropyl substituent on the quinolone nitrogen but anilido substituent on position 9, exhibited less antitumor activity than the others.

Structure-based design, synthesis and crystallization of 2-arylquinazolines as lipid pocket ligands of p38α MAPK.

Directory of Open Access Journals (Sweden)

Mike Bührmann

Full Text Available In protein kinase research, identifying and addressing small molecule binding sites other than the highly conserved ATP-pocket are of intense interest because this line of investigation extends our understanding of kinase function beyond the catalytic phosphotransfer. Such alternative binding sites may be involved in altering the activation state through subtle conformational changes, control cellular enzyme localization, or in mediating and disrupting protein-protein interactions. Small organic molecules that target these less conserved regions might serve as tools for chemical biology research and to probe alternative strategies in targeting protein kinases in disease settings. Here, we present the structure-based design and synthesis of a focused library of 2-arylquinazoline derivatives to target the lipophilic C-terminal binding pocket in p38α MAPK, for which a clear biological function has yet to be identified. The interactions of the ligands with p38α MAPK was analyzed by SPR measurements and validated by protein X-ray crystallography.

Synthesis of l-cysteine derivatives containing stable sulfur isotopes and application of this synthesis to reactive sulfur metabolome.

Science.gov (United States)

Ono, Katsuhiko; Jung, Minkyung; Zhang, Tianli; Tsutsuki, Hiroyasu; Sezaki, Hiroshi; Ihara, Hideshi; Wei, Fan-Yan; Tomizawa, Kazuhito; Akaike, Takaaki; Sawa, Tomohiro

2017-05-01

Cysteine persulfide is an L-cysteine derivative having one additional sulfur atom bound to a cysteinyl thiol group, and it serves as a reactive sulfur species that regulates redox homeostasis in cells. Here, we describe a rapid and efficient method of synthesis of L-cysteine derivatives containing isotopic sulfur atoms and application of this method to a reactive sulfur metabolome. We used bacterial cysteine syntheses to incorporate isotopic sulfur atoms into the sulfhydryl moiety of L-cysteine. We cloned three cysteine synthases-CysE, CysK, and CysM-from the Gram-negative bacterium Salmonella enterica serovar Typhimurium LT2, and we generated their recombinant enzymes. We synthesized 34 S-labeled L-cysteine from O-acetyl-L-serine and 34 S-labeled sodium sulfide as substrates for the CysK or CysM reactions. Isotopic labeling of L-cysteine at both sulfur ( 34 S) and nitrogen ( 15 N) atoms was also achieved by performing enzyme reactions with 15 N-labeled L-serine, acetyl-CoA, and 34 S-labeled sodium sulfide in the presence of CysE and CysK. The present enzyme systems can be applied to syntheses of a series of L-cysteine derivatives including L-cystine, L-cystine persulfide, S-sulfo-L-cysteine, L-cysteine sulfonate, and L-selenocystine. We also prepared 34 S-labeled N-acetyl-L-cysteine (NAC) by incubating 34 S-labeled L-cysteine with acetyl coenzyme A in test tubes. Tandem mass spectrometric identification of low-molecular-weight thiols after monobromobimane derivatization revealed the endogenous occurrence of NAC in the cultured mammalian cells such as HeLa cells and J774.1 cells. Furthermore, we successfully demonstrated, by using 34 S-labeled NAC, metabolic conversion of NAC to glutathione and its persulfide, via intermediate formation of L-cysteine, in the cells. The approach using isotopic sulfur labeling combined with mass spectrometry may thus contribute to greater understanding of reactive sulfur metabolome and redox biology. Copyright © 2017 Elsevier Inc

Design, synthesis, X-ray studies, and biological evaluation of novel macrocyclic HIV-1 protease inhibitors involving the P1'-P2' ligands

Energy Technology Data Exchange (ETDEWEB)

Ghosh, Arun K.; Sean Fyvie, W.; Brindisi, Margherita; Steffey, Melinda; Agniswamy, Johnson; Wang, Yuan-Fang; Aoki, Manabu; Amano, Masayuki; Weber, Irene T.; Mitsuya, Hiroaki

2017-11-01

Design, synthesis, and evaluation of a new class of HIV-1 protease inhibitors containing diverse flexible macrocyclic P1'-P2' tethers are reported. Inhibitor 5a with a pyrrolidinone-derived macrocycle exhibited favorable enzyme inhibitory and antiviral activity (Ki = 13.2 nM, IC50 = 22 nM). Further incorporation of heteroatoms in the macrocyclic skeleton provided macrocyclic inhibitors 5m and 5o. These compounds showed excellent HIV-1 protease inhibitory (Ki = 62 pM and 14 pM, respectively) and antiviral activity (IC50 = 5.3 nM and 2.0 nM, respectively). Inhibitor 5o also remained highly potent against a DRV-resistant HIV-1 variant.

Design, synthesis, molecular docking, anti-Proteus mirabilis and urease inhibition of new fluoroquinolone carboxylic acid derivatives.

Science.gov (United States)

Abdullah, Mohammed A A; Abuo-Rahma, Gamal El-Din A A; Abdelhafez, El-Shimaa M N; Hassan, Heba A; Abd El-Baky, Rehab M

2017-02-01

New hydroxamic acid, hydrazide and amide derivatives of ciprofloxacin in addition to their analogues of levofloxacin were prepared and identified by different spectroscopic techniques. Some of the prepared compounds revealed good activity against the urease splitting bacteria, Proteus mirabilis. The urease inhibitory activity was investigated using indophenol method. Most of the tested compounds showed better activity than the reference acetohydroxamic acid (AHA). The ciprofloxacin hydrazide derivative 3a and levofloxacin hydroxamic acid 7 experienced the highest activity (IC 50 =1.22μM and 2.20μM, respectively). Molecular docking study revealed high spontaneous binding ability of the tested compounds to the active site of urease. Copyright © 2016 Elsevier Inc. All rights reserved.

Synthesis and evaluation of fluorinated derivatives of fentanyl as candidates for opiate receptor studies using positron emission tomography

Energy Technology Data Exchange (ETDEWEB)

Dahren Hwang; Feliu, A.L.; Wolf, A.P.; MacGregor, R.R.; Fowler, J.S.; Arnett, C.D.

1986-03-01

Three fluorinated derivatives of fentanyl, fluorofentanyl (3), keto-fluorofentanyl (5), and fluorofentanol (6), were synthesized and their abilities to compete with /sup 3/diprenorphine for binding sites in guinea pig brain membranes were determined. The relative potencies were fentanyl > 3 approx.= 6 >> 5. On the basis of its apparent affinity for opiate receptors and its relative ease of synthesis, 6 was selected for further study. Fentanyl was slightly better than 6 in its ability to compete with (/sup 3/H)naltrexone for binding sites in rat brain membranes. Both fentayl and 6 exhibited a similar high ''sodium ratio'' (quotient of the IC/sub 50/'s against (/sup 3/H)naltrexone in the presence and absence of sodium chloride) generally characteristic of opiate agonists. The analgesic potencies of fentanyl and 6 were determined in rats by measuring suppression of locomotion and vocalization responses to footshock. 6 appeared slightly less potent than fentanyl, but produced a similar analgesia and catalepsy which was entirely blocked by pretreatment of rats with naloxone, an opiate antagonist. A rapid synthesis of (/sup 18/F)-6 was developed and the tissue distribution of (/sup 18/F)-6 in mice was determined 5, 60, and 120 minutes after intravenous injection. The use of this general route to /sup 18/F-labeled derivatives of fentanyl for studies of the opiate receptor using positron emission tomography is planned.

Passivity analysis and synthesis for uncertain time-delay systems

Directory of Open Access Journals (Sweden)

Magdi S. Mahmoud

2001-01-01

Full Text Available In this paper, we investigate the robust passivity analysis and synthesis problems for a class of uncertain time-delay systems. This class of systems arises in the modelling effort of studying water quality constituents in fresh stream. For the analysis problem, we derive a sufficient condition for which the uncertain time-delay system is robustly stable and strictly passive for all admissible uncertainties. The condition is given in terms of a linear matrix inequality. Both the delay-independent and delay-dependent cases are considered. For the synthesis problem, we propose an observer-based design method which guarantees that the closed-loop uncertain time-delay system is stable and strictly passive for all admissible uncertainties. Several examples are worked out to illustrate the developed theory.

Effect of intravenous administration of D-lysergic acid diethylamide on initiation of protein synthesis in a cell-free system derived from brain.

Science.gov (United States)

Cosgrove, J W; Brown, I R

1984-05-01

An initiating cell-free protein synthesis system derived from brain was utilized to demonstrate that the intravenous injection of D-lysergic acid diethylamide (LSD) to rabbits resulted in a lesion at the initiation stage of brain protein synthesis. Three inhibitors of initiation, edeine, poly(I), and aurintricarboxylic acid were used to demonstrate a reduction in initiation-dependent amino acid incorporation in the brain cell-free system. One hour after LSD injection, there was also a measurable decrease in the formation of 40S and 80S initiation complexes in vitro, using either [35S]methionine or [35S]Met-tRNAf. Analysis of the methionine pool size after LSD administration indicated there was no change in methionine levels. Analysis of the formation of initiation complexes in the brain cell-free protein synthesis system prepared 6 h after LSD administration indicated that there was a return to control levels at this time. The effects of LSD on steps in the initiation process are thus reversible.

Synthesis and electronic aspects of tetrahydrobenzothienopyrimidine derivatives

Science.gov (United States)

Gajda, Katarzyna; Astakhina, Valeriia; Ejsmont, Krzysztof; Kolomeitsev, Dmytro; Kovalenko, Sergiy; Zarychta, Bartosz

2015-03-01

The chemistry of thiophenes, pyrimidines, triazolopyrimidines and benzothiophenes has drawn much attention because of their biological activities. Their interesting properties are connected with their complex π-electron delocalisation effects. Herein the synthesis, crystal and molecular structures at 100 K and DFT calculated structures of three tetrahydrobenzothienopyrimidine derivatives are reported i.e. 4-hydrazino-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine which was a substrate for 2-phenyl-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine and 3-methyl-9,10,11,12-tetrahydro-2H-[1]benzothieno[2‧,3‧:4,5]pyrimido[1,6-b][1,2,4]triazin-2-one. Moreover the influence of the substituents, polycyclic structure and crystal packing and on the aromaticity of the fused heterocyclic rings have been also discussed. The 4-hydrazino-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine is a promising substrate for a number of different reactions and discovering novel biologically active heterocycles. All three molecules are planar except of the tetrahydrobenzene part, which shows normal conformation. In crystals the molecules are connected to each other by C-H⋯N, N-H⋯N, C-H⋯S and S⋯π contacts. The geometry of common core in all structures is similar and typical for this class of compounds. The aromaticity of the fused heteroaromatic systems has been investigated by means of the HOMA indices. The discrepancy between values of HOMA for isolated monocyclic compounds and studied molecules from crystal structure shows destabilization of aromaticity when the rings are fused in a larger heterocyclic systems. The thiophene part of the molecule is far more sensitive on the influence of both mesomeric effects in polycyclic system and molecular environment in solid-state than pyrimidine ring. The presence of intermolecular interactions was confirmed by Hirshfeld area analysis.

An Efficient Protocol for the Synthesis of Quinoxaline Derivatives at Room Temperature Using Recyclable Alumina-Supported Heteropolyoxometalates

Directory of Open Access Journals (Sweden)

Diego M. Ruiz

2012-01-01

Full Text Available We report a suitable quinoxaline synthesis using molybdophosphovanadates supported on commercial alumina cylinders as catalysts. These catalysts were prepared by incipient wetness impregnation. The catalytic test was performed under different reaction conditions in order to know the performance of the synthesized catalysts. The method shows high yields of quinoxaline derivatives under heterogeneous conditions. Quinoxaline formation was obtained using benzyl, o-phenylenediamine, and toluene as reaction solvent at room temperature. The CuH2PMo11VO40 supported on alumina showed higher activity in the tested reaction. Finally, various quinoxalines were prepared under mild conditions and with excellent yields.

A Facial Protocol for the Synthesis of Benzofuran Derivatives by the Reaction of o-Hydroxy Aryl Ketone, Amine and Chloroacetyl Chloride

Energy Technology Data Exchange (ETDEWEB)

Xia, Shuai; Wang, Xiuhua; Liu, Jiqiang; Liu, Chang; Chen, Jianbin; Zuo, Hua [Southwest Univ., Chongqing (China); Xie, Yongsheng; Dong, Wenliang; Shin, Dongsoo [Changwon National Univ., Changwon (Korea, Republic of)

2014-06-15

A facile and effective method has been developed for the synthesis of a novel series of benzofuran derivatives via N-acylation, O-alkylation and intramolecular condensation reactions, starting from readily available substituted o-hydroxy aryl ketone, and chloroacetyl arylamides. This metal-free transition process is characterized by mild reaction conditions, atom economy, short reaction time and a high yield with a decreased amount of by-products.

Systemic design methodologies for electrical energy systems analysis, synthesis and management

CERN Document Server

Roboam, Xavier

2012-01-01

This book proposes systemic design methodologies applied to electrical energy systems, in particular analysis and system management, modeling and sizing tools. It includes 8 chapters: after an introduction to the systemic approach (history, basics & fundamental issues, index terms) for designing energy systems, this book presents two different graphical formalisms especially dedicated to multidisciplinary devices modeling, synthesis and analysis: Bond Graph and COG/EMR. Other systemic analysis approaches for quality and stability of systems, as well as for safety and robustness analysis tools are also proposed. One chapter is dedicated to energy management and another is focused on Monte Carlo algorithms for electrical systems and networks sizing. The aim of this book is to summarize design methodologies based in particular on a systemic viewpoint, by considering the system as a whole. These methods and tools are proposed by the most important French research laboratories, which have many scientific partn...

Design, synthesis and biological evaluation of Erythrina alkaloid analogues as neuronal nicotinic acetylcholine receptor antagonists

DEFF Research Database (Denmark)

Crestey, François; Jensen, Anders A.; Borch, Morten

2013-01-01

The synthesis of a new series of Erythrina alkaloid analogues and their pharmacological characterization at various nicotine acetylcholine receptor (nAChR) subtypes are described. The compounds were designed to be simplified analogues of aromatic erythrinanes with the aim of obtaining subtype...

Synthesis and pharmacological properties of new derivatives of 4-alkoxy-6-methyl-1H-pyrrolo[3,4-c]pyridine-1,3(2H)-diones.

Science.gov (United States)

Sladowska, Helena; Sabiniarz, Aleksandra; Sapa, Jacek; Filipek, Barbara

2009-01-01

Synthesis of 2-(2-hydroxy-3-amino)propyl derivatives of 4-alkoxy-6-methyl-1H-pyrrolo[3,4-c]pyridine-1,3(2H)-diones (24-35) is described. The chlorides used in the above synthesis exist mainly in the cyclic forms (18, 20-23). Only chloride with benzhydryl substituent at the nitrogen atom of piperazine has the chain structure (19). Among the studied imides the most active analgesics in the "writhing" syndrome test proved to be compounds 30 and 31 (with LD50 > 2000 mg/kg) containing 4-benzylpiperidino group. Furthermore, all imides suppressed significantly spontaneous locomotor activity of mice.

Synthesis and antibacterial activity of some new 3-hydroxy-2-naphthoic acid hydrazide derivatives for dyeing polyester fabrics

Directory of Open Access Journals (Sweden)

Abd El-Galil M. Khalil

2016-03-01

Full Text Available Dibenzobarallene was used as a key intermediate for the synthesis of 2-(3-hydroxy-2-naphthoyl-3,4,4a,5,10,10a-hexahydro-1H-5,10-benzenobenzo[g]phthalazine-1,4-dione (2. The previous compound was coupled with the appropriate diazonium chloride to give the corresponding 4-arylazo-2-naphthol derivatives 3a–l. Also, nitration, nitrosation and bromination of compound 2 afforded the corresponding nitro, nitroso and bromo derivatives 4–6, respectively. The synthesized compounds were established and evaluated as antibacterial agents. The results showed clearly that compounds 2, 3a, 3c, 3d, 3g, 3i, 4, 5 and 6 exhibited interesting high activities compared with reference drugs. Also, these compounds were applied to polyester as disperse dyes in which their color measurement and fastness properties were evaluated.

Structure, reactivity and synthesis of piramidines and their derivates (dihidroperimidines and perimidinones); Estructura, reactividad y sintesis de perimidinas y de sus derivados (dihidroperimidinas y perimifinonas)

Energy Technology Data Exchange (ETDEWEB)

Claramunt, R.M.; Dotor, J.; Elguero, J. [Departamento de Quimica Organica, Facultad de Ciencias, UNED, Madrid (Spain)

1995-12-01

This review reports 346 references dealing with structure, reactivity and synthesis of pyrimidines and their derivatives (mainly 2,3-dihidroperimidines, 2-perimidinones and perimidinium salts). Special emphasis has been made on spectroscopy and structural properties as well as on reactivity. 346 refs.

Design and synthesis of dimethylaminomethyl-substituted curcumin derivatives/analogues: potent antitumor and antioxidant activity, improved stability and aqueous solubility compared with curcumin.

Science.gov (United States)

Fang, Xubin; Fang, Lei; Gou, Shaohua; Cheng, Lin

2013-03-01

A series of dimethylaminomethyl-substituted curcumin derivatives/analogues were designed and synthesized. All compounds effectively inhibited HepG2, SGC-7901, A549 and HCT-116 tumor cell lines proliferation in MTT assay. Particularly, compounds 2a and 3d showed much better activity than curcumin against all of the four tumor cell lines. Antioxidant test revealed that these compounds had higher free radical scavenging activity than curcumin towards both DPPH and galvinoxyl radicals. Furthermore, the aqueous solubility and stability of the target compounds were also significantly improved compared with curcumin. Copyright © 2013 Elsevier Ltd. All rights reserved.

C{sub 60}-based ebselen derivative: synthesis by bingel cyclopropanation and enhanced antioxidative and neuroprotective activity

Energy Technology Data Exchange (ETDEWEB)

Xufeng Liu [HuaZhong University of Science and Technology, Wuhan (China). Dept. of Chemistry; Wenchao Guan [Ministry of Education, Wuhan, (China). Hubei University. Key Lab. for the Synthesis and Application of Organic Functional Molecules]. E-mail: wcguan04@yahoo.com.cn; Wengshan Ke [Hubei University, Wuhan (China). College of Life Science

2007-07-01

C{sub 60}-based ebselen derivative 3 was synthesized through Bingel cyclopropanation of C{sub 60} with the ebselen malonate 2. Compound 3 was obtained in 42% yield (based on consumed C{sub 60}) in a three-step synthesis starting from 2-(chloroseleno)benzoyl chloride and 2-(2aminoethoxy)ethanol. Its structure was confirmed by {sup 1H} NMR, {sup 13}C NMR, IR, UV and FAB-MS spectroscopy analyses. In order to verify the enhanced antioxidative and neuroprotective activity of 3, a C{sub 60} derivative (4), an ebselen derivative (2), and their mixture (4 plus 2 in equimolar ratio) were employed to treat cortical neuronal cells, following the same procedure used with 3 and at the same final concentration (30 {mu}mol L{sup -1}). Cell viabilities of the four treated groups were estimated by LDH (lactic dehydrogenase) leakage and MTT (3-(4, 5-dimethylthiazole-2yl)-2,5-diphenyl-tetrazolium bromide) assays. Results showed that the antioxidative and protective activities of C{sub 60}-based ebselen derivative 3 against H{sub 2}O{sub 2}-mediated neuronal injury (MTT(OD) 0.364 {+-} 0.028; LDH release (UL{sup -1}) 4.66 {+-} 0.28) were significantly higher than those of C{sub 6})0 derivative 4 (MTT(OD) 0.324 {+-} 0.025; LDH release (UL{sup -1}) 5.39 {+-} 0.17), ebselen derivative 2 (MTT(OD) 0.294 {+-} 0.021; LDH release (UL{sup -1}) 5.71 {+-} 0.27), and the mixture of 4 and 2 (MTT(OD) 0.310 {+-} 0.018; LDH release (UL{sup -1}) 5.54 {+-}0.39). These findings demonstrated that the combination of two molecular units with similar biological activities (C{sub 60} and ebselen) may be a desirable way of obtaining new and more biologically effective C{sub 60}-based compounds. (author)

Solution-based synthesis and design of late transition metal chalcogenide materials for oxygen reduction reaction (ORR).

Science.gov (United States)

Gao, Min-Rui; Jiang, Jun; Yu, Shu-Hong

2012-01-09

Late transition metal chalcogenide (LTMC) nanomaterials have been introduced as a promising Pt-free oxygen reduction reaction (ORR) electrocatalysts because of their low cost, good ORR activity, high methanol tolerance, and facile synthesis. Herein, an overview on the design and synthesis of LTMC nanomaterials by solution-based strategies is presented along with their ORR performances. Current solution-based synthetic approaches towards LTMC nanomaterials include a hydrothermal/solvothermal approach, single-source precursor approach, hot-injection approach, template-directed soft synthesis, and Kirkendall-effect-induced soft synthesis. Although the ORR activity and stability of LTMC nanomaterials are still far from what is needed for practical fuel-cell applications, much enhanced electrocatalytic performance can be expected. Recent advances have emphasized that decorating the surface of the LTMC nanostructures with other functional nanoparticles can lead to much better ORR catalytic activity. It is believed that new synthesis approaches to LTMCs, modification techniques of LTMCs, and LTMCs with desirable morphology, size, composition, and structures are expected to be developed in the future to satisfy the requirements of commercial fuel cells. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

A library synthesis of 4-hydroxy-3-methyl-6-phenylbenzofuran-2-carboxylic acid ethyl ester derivatives as anti-tumor agents.

Science.gov (United States)

Hayakawa, Ichiro; Shioya, Rieko; Agatsuma, Toshinori; Furukawa, Hidehiko; Naruto, Shunji; Sugano, Yuichi

2004-09-06

As a result of a hit-to-lead program using a technique of solution-phase parallel synthesis, a highly potent (2,4-dimethoxyphenyl)-[6-(3-fluorophenyl)-4-hydroxy-3-methylbenzofuran-2-yl]methanone (15b) was synthesized as an optimized derivative of 4-hydroxy-3-methyl-6-phenylbenzofuran-2-carboxylic acid ethyl ester (1), which was discovered as a screening hit from small-molecule libraries and exhibited selective cytotoxicity against a tumorigenic cell line.

Iron Oxide-Supported Copper Oxide Nanoparticles (Nanocat-Fe-CuO): Magnetically Recyclable Catalysts for the Synthesis of Pyrazole Derivatives, 4-Methoxyaniline, and Ullmann-type Condensation Reactions

Science.gov (United States)

An efficient and benign protocol is reported for the synthesis of 4-methoxyaniline, medicinally important pyrazole derivatives, and Ullmann-type condensation reaction using magnetically separable and reusable magnetite-supported copper (nanocat-Fe-CuO) nanoparticles under mild co...

Design, Synthesis, and Biological Evaluation of Some Novel Pyrrolizine Derivatives as COX Inhibitors with Anti-Inflammatory/Analgesic Activities and Low Ulcerogenic Liability

Directory of Open Access Journals (Sweden)

Ahmed M. Gouda

2016-02-01

Full Text Available Non-steroidal anti-inflammatory drugs (NSAIDs are the most commonly prescribed anti-inflammatory and pain relief medications. However, their use is associated with many drawbacks, including mainly serious gastric and renal complications. In an attempt to circumvent these risks, a set of N-(4-bromophenyl-7-cyano-6-substituted-H-pyrrolizine-5-carboxamide derivatives were designed, synthesized and evaluated as dual COX/5-LOX inhibitors. The structural elucidation, in vivo anti-inflammatory and analgesic activities using a carrageenan-induced rat paw edema model and hot plate assay, were performed, respectively. From the results obtained, it was found that the newly synthesized pyrrolizines exhibited IC50 values in the range of 2.45–5.69 µM and 0.85–3.44 µM for COX-1 and COX-2, respectively. Interestingly, compounds 12, 13, 16 and 17 showed higher anti-inflammatory and analgesic activities compared to ibuprofen. Among these derivatives, compounds 16 and 19 displayed better safety profile than ibuprofen in acute ulcerogenicity and histopathological studies. Furthermore, the docking studies revealed that compound 17 fits nicely into COX-1 and COX-2 binding sites with the highest binding affinity, while compound 16 exerted the highest binding affinity for 5-LOX. In light of these findings, these novel pyrrolizine-5-carboxamide derivatives represent a promising scaffold for further development into potential dual COX/5-LOX inhibitors with safer gastric profile.

Effects of Whey, Caseinate, or Milk Protein Ingestion on Muscle Protein Synthesis after Exercise.

Science.gov (United States)

Kanda, Atsushi; Nakayama, Kyosuke; Sanbongi, Chiaki; Nagata, Masashi; Ikegami, Shuji; Itoh, Hiroyuki

2016-06-03

Whey protein (WP) is characterized as a "fast" protein and caseinate (CA) as a "slow" protein according to their digestion and absorption rates. We hypothesized that co-ingestion of milk proteins (WP and CA) may be effective for prolonging the muscle protein synthesis response compared to either protein alone. We therefore compared the effect of ingesting milk protein (MP) to either WP or CA alone on muscle protein synthesis after exercise in rats. We also compared the effects of these milk-derived proteins to a control, soy protein (SP). Male Sprague-Dawley rats swam for two hours. Immediately after exercise, one of the following four solutions was administered: WP, CA, MP, or SP. Individual rats were euthanized at designated postprandial time points and triceps muscle samples collected for measurement of the protein fractional synthesis rate (FSR). FSR tended to increase in all groups post-ingestion, although the initial peaks of FSR occurred at different times (WP, peak time = 60 min, FSR = 7.76%/day; MP, peak time = 90 min, FSR = 8.34%/day; CA, peak time = 120 min, FSR = 7.85%/day). Milk-derived proteins caused significantly greater increases (p protein synthesis to occur at different times (WP, fast; MP, intermediate; CA, slow) and the dairy proteins have a superior effect on muscle protein synthesis after exercise compared with SP.

Facilitating Students' Review of the Chemistry of Nitrogen-Containing Heterocyclic Compounds and Their Characterization through Multistep Synthesis of Thieno[2,3-"b"]Pyridine Derivatives

Science.gov (United States)

Liu, Hanlin; Zaplishnyy, Vladimir; Mikhaylichenko, Lana

2016-01-01

A multistep synthesis of thieno[2,3-"b"]pyridine derivatives is described that is suitable for the upper-level undergraduate organic laboratory. This experiment exposes students to various hands-on experimental techniques as well as methods of product characterization such as IR and [superscript 1]H NMR spectroscopy, and…

Synthesis, antimicrobial and cytotoxicity studies of some novel modified Strobilurin derivatives

Energy Technology Data Exchange (ETDEWEB)

Sridhara, Ajjanna M.; Gopinath, Vadiraj S.; Bose, Prosenjit; Goud, Sanath Kumar [Advinus Therapeutics Pvt. Ltd., Bangalore (India); Reddy, Kallam R. Venugopala, E-mail: venurashmi30@rediffmail.co [Advinus Therapeutics Pvt. Ltd., Bangalore (India). Dept. of Studies in Industrial Chemistry; Keshavayya, Jathi [Advinus Therapeutics Pvt. Ltd., Bangalore (India). Dept. of Studies in Chemistry; Ambika, Dasannana Malige S. [Kuvempu University, Jnana Sahyadri, Karnataka (India). Dept. of Biochemistry; Peethambar, Sanenahalli K. [Kuvempu University, Jnana Sahyadri, Karnataka (India). Dept. of Plant Pathology

2011-07-01

A series of some new 3-isoxazoline substituted methyl-3-methoxy-2-(4-oxo-3,4- dihydrophthalazine-1-yl)prop-2-enoate derivatives were designed and synthesized from methyl- (4-oxo-3,4-dihydrophthalazine-1-yl)acetate, which in turn was prepared from phthalic anhydride. The structures of synthesized new compounds were characterized by spectral data and studied for their antimicrobial activities and cytotoxicity. Several of these compounds showed good antimicrobial activity (author)

Behavioral synthesis of asynchronous circuits

DEFF Research Database (Denmark)

Nielsen, Sune Fallgaard

2005-01-01

This thesis presents a method for behavioral synthesis of asynchronous circuits, which aims at providing a synthesis flow which uses and tranfers methods from synchronous circuits to asynchronous circuits. We move the synchronous behavioral synthesis abstraction into the asynchronous handshake...... is idle. This reduces unnecessary switching activity in the individual functional units and therefore the energy consumption of the entire circuit. A collection of behavioral synthesis algorithms have been developed allowing the designer to perform time and power constrained design space exploration...

Benign by design: catalyst-free in-water, on-water green chemical methodologies in organic synthesis

Science.gov (United States)

The development of organic synthesis under sustainable conditions is a primary goal of practicing green chemists who want to prevent pollution and design safer pathways. Although, it is challenging to avoid the use of catalysts, or solvents in all the organic reactions but progre...

derivatives: Synthesis and antimicrobial evaluation

Indian Academy of Sciences (India)

cal activity study revealed that all compounds showed promising activities and bis-(1H-2-benzopyran-1-one) derivatives (5) ...... A and Galvez J 2004 Planta Med. 70 315. 6. ... Ante N, Erik De C, Jan B and Mladen M 2011 Molecules. 16 6023.

Synthesis of state observer and nonlinear output feedback controller design of AC machines

International Nuclear Information System (INIS)

Al-Tahir, Ali Abdul Razzaq

2016-01-01

The research work developed in this thesis has been mainly devoted to the observation and sensor-less control problems of electrical systems. Three major contributions have been carried out using the high - gain concept and output feedback adaptive nonlinear control for online UPS. In this thesis, we dealt with synthesis of sampled high - gain observers for nonlinear systems application to PMSMs and DFIGs. We particularly focus on two constraints: sampling effect and tracking unmeasured mechanical and magnetic state variables. The first contribution consists in a high gain observer design that performs a relatively accurate estimation of both mechanical and magnetic state variable using the available measurements on stator currents and voltages of PMSM. We propose a global exponential observer having state predictor for a class of nonlinear globally Lipschitz system. In second contribution, we proposed a novel non - standard HGO design for non-injective feedback relation application to variable speed DFIG based WPGS. Meanwhile, a reduced system model is analyzed, provided by observability test to check is it possible synthesis state observer for sensor-less control. In last contribution, an adaptive observer for states and parameters estimation are designed for a class of state - affine systems application to output feedback adaptive nonlinear control of three-phase AC/DC boost power converter for online UPS systems. Basically, the problem focused on cascade nonlinear adaptive controller that is developed making use Lyapunov theory. The parameters uncertainties are processed by the practical control laws under back-stepping design techniques with capacity of adaptation. (author)

Status and prospects in higher alcohols synthesis from syngas.

Science.gov (United States)

Luk, Ho Ting; Mondelli, Cecilia; Ferré, Daniel Curulla; Stewart, Joseph A; Pérez-Ramírez, Javier

2017-03-06

Higher alcohols are important compounds with widespread applications in the chemical, pharmaceutical and energy sectors. Currently, they are mainly produced by sugar fermentation (ethanol and isobutanol) or hydration of petroleum-derived alkenes (heavier alcohols), but their direct synthesis from syngas (CO + H 2 ) would comprise a more environmentally-friendly, versatile and economical alternative. Research efforts in this reaction, initiated in the 1930s, have fluctuated along with the oil price and have considerably increased in the last decade due to the interest to exploit shale gas and renewable resources to obtain the gaseous feedstock. Nevertheless, no catalytic system reported to date has performed sufficiently well to justify an industrial implementation. Since the design of an efficient catalyst would strongly benefit from the establishment of synthesis-structure-function relationships and a deeper understanding of the reaction mechanism, this review comprehensively overviews syngas-based higher alcohols synthesis in three main sections, highlighting the advances recently made and the challenges that remain open and stimulate upcoming research activities. The first part critically summarises the formulations and methods applied in the preparation of the four main classes of materials, i.e., Rh-based, Mo-based, modified Fischer-Tropsch and modified methanol synthesis catalysts. The second overviews the molecular-level insights derived from microkinetic and theoretical studies, drawing links to the mechanisms of Fischer-Tropsch and methanol syntheses. Finally, concepts proposed to improve the efficiency of reactors and separation units as well as to utilise CO 2 and recycle side-products in the process are described in the third section.

Sustainable Process Synthesis-Intensification

DEFF Research Database (Denmark)

Babi, Deenesh Kavi; Holtbruegge, Johannes; Lutze, Philip

2014-01-01

Sustainable process design can be achieved by performing process synthesis and process intensification together. This approach first defines a design target through a sustainability analysis and then finds design alternatives that match the target through process intensification. A systematic......, multi-stage framework for process synthesis- intensification that identifies more sustainable process designs has been developed. At stages 1-2, the working scale is at the level of unit operations, where a base case design is identified and analyzed with respect to sustainability metrics. At stages 3......, a phenomena-based process synthesis method is applied, where the phenomena involved in each tasks are identified, manipulated and recombined to generate new and/or existing unit operations configured into flowsheets that are more sustainable from those found in the previous levels. An overview of the key...

Design, Synthesis, and Biological Activity of 1,2,3-Triazolobenzodiazepine BET Bromodomain Inhibitors.

Science.gov (United States)

Sharp, Phillip P; Garnier, Jean-Marc; Hatfaludi, Tamas; Xu, Zhen; Segal, David; Jarman, Kate E; Jousset, Hélène; Garnham, Alexandra; Feutrill, John T; Cuzzupe, Anthony; Hall, Peter; Taylor, Scott; Walkley, Carl R; Tyler, Dean; Dawson, Mark A; Czabotar, Peter; Wilks, Andrew F; Glaser, Stefan; Huang, David C S; Burns, Christopher J

2017-12-14

A number of diazepines are known to inhibit bromo- and extra-terminal domain (BET) proteins. Their BET inhibitory activity derives from the fusion of an acetyl-lysine mimetic heterocycle onto the diazepine framework. Herein we describe a straightforward, modular synthesis of novel 1,2,3-triazolobenzodiazepines and show that the 1,2,3-triazole acts as an effective acetyl-lysine mimetic heterocycle. Structure-based optimization of this series of compounds led to the development of potent BET bromodomain inhibitors with excellent activity against leukemic cells, concomitant with a reduction in c- MYC expression. These novel benzodiazepines therefore represent a promising class of therapeutic BET inhibitors.

Glutamic acid and its derivatives: candidates for rational design of anticancer drugs.

Science.gov (United States)

Ali, Imran; Wani, Waseem A; Haque, Ashanul; Saleem, Kishwar

2013-05-01

Throughout the history of human civilizations, cancer has been a major health problem. Its treatment has been interesting but challenging to scientists. Glutamic acid and its derivative glutamine are known to play interesting roles in cancer genesis, hence, it was realized that structurally variant glutamic acid derivatives may be designed and developed and, might be having antagonistic effects on cancer. The present article describes the state-of-art of glutamic acid and its derivatives as anticancer agents. Attempts have been made to explore the effectivity of drug-delivery systems based on glutamic acid for the delivery of anticancer drugs. Moreover, efforts have also been made to discuss the mechanism of action of glutamic acid derivatives as anticancer agents, clinical applications of glutamic acid derivatives, as well as recent developments and future perspectives of glutamic acid drug development have also been discussed.

Design, Green Synthesis, and Anti-Inflammatory Activity of Schiff Base of 1,3,4-oxadiazole Analogues

Czech Academy of Sciences Publication Activity Database

Sahoo, B. M.; Dinda, S. C.; Kumar, B. V. V. R.; Panda, J.; Brahmkshatriya, Pathik

2014-01-01

Roč. 11, č. 1 (2014), s. 82-89 ISSN 1570-1808 Institutional support: RVO:61388963 Keywords : anti-inflammatory activity * design * green synthesis * oxadiazole * schiff base * spectroscopic studies Subject RIV: CC - Organic Chemistry Impact factor: 0.770, year: 2014

Synthesis and biological evaluation of new C-12(α/β)-(N-) sulfamoyl-phenylamino-14-deoxy-andrographolide derivatives as potent anti-cancer agents.

Science.gov (United States)

Kandanur, Sai Giridhar Sarma; Nanduri, Srinivas; Golakoti, Nageswara Rao

2017-07-01

Andrographolide, the major diterpenoidal constituent of Andrographis paniculata (Acanthaceae) and its derivatives have been reported to possess plethora of biological properties including potent anti-cancer activity. In this work, synthesis and in-vitro anti-cancer evaluation of new C-12-substituted aryl amino 14-deoxy-andrographolide derivatives (III a-f) are reported. The substitutions include various sulfonamide moieties -SO 2 -NH-R 1 . The new derivatives (III a-e) exhibited improved cytotoxicity (GI 50 , TGI and LC 50 ) compared to andrographolide (I) and the corresponding 3,14,19-O-triacetyl andrographolide (II) when evaluated against 60 NCI cell line panel. Compounds III c and III e are found to be non-toxic to normal human dermal fibroblasts (NHDF) cells compared to reference drug THZ-1. Copyright © 2017 Elsevier Ltd. All rights reserved.

Penetratin and derivatives acting as antifungal agents

NARCIS (Netherlands)

Masman, Marcelo F.; Rodriguez, Ana M.; Raimondi, Marcela; Zacchino, Susana A.; Luiten, Paul G. M.; Somlai, Csaba; Kortvelyesi, Tamas; Penke, Botond; Enriz, Ricardo D.

The synthesis, in vitro evaluation, and conformational study of RQIKTWFQNRRMKWKK-NH(2) (penetratin) and related derivatives acting as antifungal agents are reported. Penetratin and some of its derivatives displayed antifungal activity against the human opportunistic pathogenic standardized ATCC

Detection of transketolase in bone marrow-derived insulin-producing cells: benfotiamine enhances insulin synthesis and glucose metabolism.

Science.gov (United States)

Oh, Seh-Hoon; Witek, Rafal P; Bae, Si-Hyun; Darwiche, Houda; Jung, Youngmi; Pi, Liya; Brown, Alicia; Petersen, Bryon E

2009-01-01

Adult bone marrow (BM)-derived insulin-producing cells (IPCs) are capable of regulating blood glucose levels in chemically induced hyperglycemic mice. Using cell transplantation therapy, fully functional BM-derived IPCs help to mediate treatment of diabetes mellitus. Here, we demonstrate the detection of the pentose phosphate pathway enzyme, transketolase (TK), in BM-derived IPCs cultured under high-glucose conditions. Benfotiamine, a known activator of TK, was not shown to affect the proliferation of insulinoma cell line, INS-1; however, when INS-1 cells were cultured with oxythiamine, an inhibitor of TK, cell proliferation was suppressed. Treatment with benfotiamine activated glucose metabolism in INS-1 cells in high-glucose culture conditions, and appeared to maximize the BM-derived IPCs ability to synthesize insulin. Benfotiamine was not shown to induce the glucose receptor Glut-2, however it was shown to activate glucokinase, the enzyme responsible for conversion of glucose to glucose-6-phosphate. Furthermore, benfotiamine-treated groups showed upregulation of the downstream glycolytic enzyme, glyceraldehyde phosphate dehydrogenase (GAPDH). However, in cells where the pentose phosphate pathway was blocked by oxythiamine treatment, there was a clear downregulation of Glut-2, glucokinase, insulin, and GAPDH. When benfotiamine was used to treat mice transplanted with BM-derived IPCs transplanted, their glucose level was brought to a normal range. The glucose challenge of normal mice treated with benfotiamine lead to rapidly normalized blood glucose levels. These results indicate that benfotiamine activates glucose metabolism and insulin synthesis to prevent glucose toxicity caused by high concentrations of blood glucose in diabetes mellitus.

Detection of Transketolase in Bone Marrow—Derived Insulin-Producing Cells: Benfotiamine Enhances Insulin Synthesis and Glucose Metabolism

Science.gov (United States)

Witek, Rafal P.; Bae, Si-Hyun; Darwiche, Houda; Jung, Youngmi; Pi, Liya; Brown, Alicia; Petersen, Bryon E.

2009-01-01

Adult bone marrow (BM)-derived insulin-producing cells (IPCs) are capable of regulating blood glucose levels in chemically induced hyperglycemic mice. Using cell transplantation therapy, fully functional BM-derived IPCs help to mediate treatment of diabetes mellitus. Here, we demonstrate the detection of the pentose phosphate pathway enzyme, transketolase (TK), in BM-derived IPCs cultured under high-glucose conditions. Benfotiamine, a known activator of TK, was not shown to affect the proliferation of insulinoma cell line, INS-1; however, when INS-1 cells were cultured with oxythiamine, an inhibitor of TK, cell proliferation was suppressed. Treatment with benfotiamine activated glucose metabolism in INS-1 cells in high-glucose culture conditions, and appeared to maximize the BM-derived IPCs ability to synthesize insulin. Benfotiamine was not shown to induce the glucose receptor Glut-2, however it was shown to activate glucokinase, the enzyme responsible for conversion of glucose to glucose-6-phosphate. Furthermore, benfotiamine-treated groups showed upregulation of the downstream glycolytic enzyme, glyceraldehyde phosphate dehydrogenase (GAPDH). However, in cells where the pentose phosphate pathway was blocked by oxythiamine treatment, there was a clear downregulation of Glut-2, glucokinase, insulin, and GAPDH. When benfotiamine was used to treat mice transplanted with BM-derived IPCs transplanted, their glucose level was brought to a normal range. The glucose challenge of normal mice treated with benfotiamine lead to rapidly normalized blood glucose levels. These results indicate that benfotiamine activates glucose metabolism and insulin synthesis to prevent glucose toxicity caused by high concentrations of blood glucose in diabetes mellitus. PMID:18393672

Titanium(III) chloride mediated synthesis of furan derivatives ...

Indian Academy of Sciences (India)

Administrator

a radical-induced synthesis of substituted furans from α-bromo-β-keto enoleth- ers using tributyl tinhydride (TBTH) as the radical initiator with 35–69% yield. But the use of tin com- pounds has certain limitations due to their toxicity and difficulties in isolation of pure products free of tin residues. To overcome these difficulties ...