Structural basis of non-steroidal anti-inflammatory drug diclofenac binding to human serum albumin.

abstract：:The first example of an inhibitor of the kinase TAK1 that binds in the DFG-out conformation is disclosed. These preliminary studies used kinase-targeted screening and structure-based drug design to create a molecule with dual pharmacological inhibition of p38 and TAK1 that demonstrated significant activity in a cell-b...

journal_title：Chemical biology & drug design

authors： Kilty I,Green MP,Bell AS,Brown DG,Dodd PG,Hewson C,Hughes SJ,Phillips C,Ryckmans T,Smith RT,van Hoorn WP,Cohen P,Jones LH

更新日期：2013-11-01 00:00:00

abstract：:The design and evaluation of structural key-type fingerprints is reported that consist of only 10-30 substructures isolated from randomly generated fragment populations of different classes of active compounds. To identify minimal sets of fragments that carry substantial compound class-specific information, fragment f...

journal_title：Chemical biology & drug design

authors： Hu Y,Lounkine E,Batista J,Bajorath J

更新日期：2008-11-01 00:00:00

abstract：:Malfunction or overexpression of ErbB receptors (epidermal growth factor receptors) is associated with occurrence and severity of several types of cancer. Initiation of signal cascades by ErbB2 (also known as human epidermal growth factor receptor 2/neu) in breast cancer has been blocked by monoclonal antibodies such ...

journal_title：Chemical biology & drug design

authors： Jamalan M,Zeinali M,Barzegari Asadabadi E

更新日期：2013-04-01 00:00:00

abstract：:Endpoint methods using continuum-solvent models are widely used to estimate protein-ligand affinity. A recently developed method, MM/3D-RISM, estimates the solvation energy using statistical mechanics by 3D-RISM. This method is theoretically expected to accurately describe solvation effects and to also be less depende...

journal_title：Chemical biology & drug design

authors： Gohda K

更新日期：2018-10-01 00:00:00

abstract：:The aspartate biosynthetic pathway provides essential metabolites for many important biological functions, including the production of four essential amino acids. As this critical pathway is only present in plants and microbes, any disruptions will be fatal to these organisms. An early pathway enzyme, l-aspartate-β-se...

journal_title：Chemical biology & drug design

authors： Pavlovsky AG,Liu X,Faehnle CR,Potente N,Viola RE

更新日期：2012-01-01 00:00:00

abstract：:Heat shock protein 90 is a valuable target for anticancer drugs because of its role in the activation and stabilization of multiple oncogenic signalling proteins. While several compounds inhibit heat shock protein 90 by binding the N-terminal domain, recent studies have proved that the C-terminal domain is important f...

journal_title：Chemical biology & drug design

authors： Sgobba M,Degliesposti G,Ferrari AM,Rastelli G

更新日期：2008-05-01 00:00:00

abstract：:Governments, academics and industry are beginning to listen to the medical communities call for new anti-bacterials. This special issue brings together diverse review articles on topics from economics and pricing to new discovery methods. ...

journal_title：Chemical biology & drug design

authors： Melander RJ,Selwood DL

更新日期：2015-01-01 00:00:00

abstract：:Receptor-dependent four-dimensional quantitative structure-activity relationship (RD-4D-QSAR) studies were applied on a series of 21 peptides reversible inhibitors of Trypanosoma cruzi trypanothione reductase (TR) (Amino Acids, 20, 2001, 145). The RD-4D-QSAR (J Chem Inform Comp Sci, 43, 2003, 1591) approach can evalua...

journal_title：Chemical biology & drug design

authors： da Rocha Pita SS,Albuquerque MG,Rodrigues CR,Castro HC,Hopfinger AJ

更新日期：2012-05-01 00:00:00

abstract：:The flavonoid baicalein has been proven effective in animal models of parkinson's disease; however, the potential biological targets and molecular mechanisms underlying the antiparkinsonian action of baicalein have not been fully clarified. In the present study, the potential targets of baicalein were predicted by in ...

journal_title：Chemical biology & drug design

authors： Gao L,Fang JS,Bai XY,Zhou D,Wang YT,Liu AL,Du GH

更新日期：2013-06-01 00:00:00

abstract：:We report an advanced 'hybrid fingerprint' design concept specifically for the purpose of scaffold hopping. The generation of hybrid fingerprints includes two major steps. In the 'fingerprint reduction' step, bit positions of different types of fingerprints (e.g. substructural and pharmacophore fingerprints) are ranke...

journal_title：Chemical biology & drug design

authors： Nisius B,Bajorath J

更新日期：2010-02-01 00:00:00

abstract：:Focal adhesion kinase (FAK) is a non-receptor tyrosine kinase located at the extracellular matrix cell adhesion site. This kinase mediates downstream signalling cascades on the cell-extracellular matrix of integrins, cytokine receptors, growth factor receptors and G-protein-coupled receptors. Several studies have sugg...

journal_title：Chemical biology & drug design

authors： Chauhan A,Khan T

更新日期：2020-11-15 00:00:00

abstract：:The ability of Archaea to adapt their membrane lipid compositions to extreme environments has brought in archaeosomes into consideration for the development of drug delivery systems overcoming the physical, biological blockades that the body exhibits against drug therapies. In this study, we prepared unilamellar archa...

journal_title：Chemical biology & drug design

authors： Attar A,Bakir C,Yuce-Dursun B,Demir S,Cakmakci E,Danis O,Birbir M,Ogan A

更新日期：2018-01-01 00:00:00

abstract：:The study of protein-ligand interaction has been of a great interest in contemporary structural biology. The understanding of the nature of such interaction and determining the associated binding affinities are of utmost importance. Nuclear magnetic resonance has become a powerful tool in deriving information related ...

journal_title：Chemical biology & drug design

authors： Chandra K,Mustafi SM,Muthukumar S,Chary KV

更新日期：2011-04-01 00:00:00

abstract：:CORAL (CORrelations And Logic, http://www.insilico.eu/coral/) is a freeware available on the Internet. This freeware is designed to build up quantitative structure - property/activity relationships. The molecular structure for CORAL should be represented by the simplified molecular input line entry system (SMILES). Op...

journal_title：Chemical biology & drug design

authors： Toropova AP,Toropov AA,Benfenati E,Gini G

更新日期：2012-03-01 00:00:00

abstract：:Heat shock protein 90 (Hsp90) is a prime target for antitumor therapies. The information obtained by molecular dynamics (MD) simulations is combined with NMR data to provide a cross-validated atomic resolution model of the complementary interactions of heat shock protein 90 with a peptidic (shepherdin) and a non-pepti...

journal_title：Chemical biology & drug design

authors： Tomaselli S,Meli M,Plescia J,Zetta L,Altieri DC,Colombo G,Ragona L

更新日期：2010-11-01 00:00:00

abstract：:In this study, we analyzed a series of rhodanine derivatives, as potential inhibitors of bacterial toxins, namely the proteases anthrax lethal factor and the botulinum neurotoxin type A. Conducting an extensive structure-activity relationship study on rhodanine derivatives, we profiled their selectivity against the tw...

journal_title：Chemical biology & drug design

authors： Johnson SL,Chen LH,Harbach R,Sabet M,Savinov A,Cotton NJ,Strongin A,Guiney D,Pellecchia M

更新日期：2008-02-01 00:00:00

abstract：:Photoaffinity crosslinking has yielded important insights in the study of G protein-coupled receptors and the mode of ligand binding. The most widely used photolabile moiety is p-benzoylphenylalanine largely because of its reportedly high site specificity, reduced reactivity to water and light, photokinetics, and ease...

journal_title：Chemical biology & drug design

authors： Wittelsberger A,Mierke DF,Rosenblatt M

更新日期：2008-04-01 00:00:00

abstract：:Alyteserin-2a (ILGKLLSTAAGLLSNL.NH2 ) stimulated the rate of insulin release from BRIN-BD11 clonalβ cells at a concentration of 30 nm (p < 0.05) with a response of 296 ± 26% of basal release at 3 μm (p < 0.001). The insulinotropic actions of analogs containing substitutions by l-lysine, d-lysine, or l-tryptophan at si...

journal_title：Chemical biology & drug design

authors： Ojo OO,Abdel-Wahab YH,Flatt PR,Conlon JM

更新日期：2013-08-01 00:00:00

abstract：:Chronic myeloid leukemia (CML) is a clonal myeloproliferative disorder of the hematopoietic stem cells, characterized at the molecular level by the bcr/abl gene rearrangement. Even though targeting the fusion gene product Bcr-Abl protein is a successful strategy, development of drug resistance and that of drug intoler...

journal_title：Chemical biology & drug design

authors： Parcha P,Sarvagalla S,Madhuri B,Pajaniradje S,Baskaran V,Coumar MS,Rajasekaran B

更新日期：2017-10-01 00:00:00

abstract：:Radiopharmaceuticals are localized in (malignant) tumor tissues by different mechanisms. One of these mechanisms, gelatinase enzyme activity, is associated with poor prognosis in cancer patients and potential targets for tumor imaging. There are some gelatinases to be associated with metastatic potential for tumor ima...

journal_title：Chemical biology & drug design

authors： Altıparmak B,Lambrecht FY,Er O

更新日期：2014-03-01 00:00:00

abstract：:New imines, derived from aromatic aldehyde, chalcones and 5-amino-1,3,4-thiadiazole-2-thiol exhibited promising anti-convulsant activity which is explained through chemo-biological interactions at receptor site producing the inhibition of human Carbonic Anhydrase-II enzyme (hCA-II) through the proposed pharmacophore m...

journal_title：Chemical biology & drug design

authors： Yusuf M,Khan RA,Khan M,Ahmed B

更新日期：2013-05-01 00:00:00

abstract：:Artemisinin is a naturally occurring antimalarial agent which has shown potent anticancer activity. In this work, new artemisinin derivatives with the piperazine group were synthesized. The cytotoxic activities of derivatives 5a-5d were evaluated by MTT assay against ten cell lines. The results showed that 5a-5d were ...

journal_title：Chemical biology & drug design

authors： Sun Q,Wang J,Li Y,Zhuang J,Zhang Q,Sun X,Sun D

更新日期：2017-11-01 00:00:00

abstract：:The design, synthesis and utility of fluorescence probes that bind to the DFG-out conformation of p38alpha kinase are described. Probes that demonstrate good affinity for p38alpha, have been identified and one of the probes, PF-04438255, has been successfully used in an high throughput screening (HTS) assay to identif...

journal_title：Chemical biology & drug design

authors： Tecle H,Feru F,Liu H,Kuhn C,Rennie G,Morris M,Shao J,Cheng AC,Gikunju D,Miret J,Coli R,Xi SH,Clugston SL,Low S,Kazmirski S,Ding YH,Cao Q,Johnson TL,Deshmukh GD,DiNitto JP,Wu JC,English JM

更新日期：2009-12-01 00:00:00

abstract：:Unprotected S-acylated cysteine isopeptides containing α-, β- or γ-amino acid units have been synthesized, and their conversion to native hexapeptides by S- to the N-terminus ligations involving 17-, 18- and 19-membered cyclic transition states have been demonstrated both experimentally and computationally to be more ...

journal_title：Chemical biology & drug design

authors： Panda SS,El-Nachef C,Bajaj K,Al-Youbi AO,Oliferenko A,Katritzky AR

更新日期：2012-12-01 00:00:00

abstract：:Ligand- and target structure-based methods are widely used in virtual screening, but there is currently no methodology available that fully integrates these different approaches. Herein, we provide an overview of various attempts that have been made to combine ligand- and structure-based computational screening method...

journal_title：Chemical biology & drug design

authors： Tan L,Batista J,Bajorath J

更新日期：2010-09-01 00:00:00

abstract：:Anthranilic diamides is a class of insecticides target at ryanodine receptors (RyRs). To discover potent insecticides targeting at RyRs, a series of novel anthranilic diamides with a diacylhydrazine bridge were designed and synthesized. Their insecticidal activities were evaluated and a preliminary structure-activity ...

journal_title：Chemical biology & drug design

authors： Zhou Y,Wei W,Zhu L,Li Y,Li Z

更新日期：2018-11-01 00:00:00

abstract：:A series of novel triazolinones were synthesized and their structures were characterized by (1)H NMR, elemental analysis and single-crystal X-ray diffraction analysis. The herbicidal activities were evaluated against Echinochloa crusgalli (L.) Beauv., Digitaria adscendens, Brassica napus and Amaranthus retroflexus. Th...

journal_title：Chemical biology & drug design

authors： Wang L,Ma Y,Liu XH,Li YH,Song HB,Li ZM

更新日期：2009-06-01 00:00:00

abstract：:The design of an unprecedented multicomponent reaction to and synthesis of 2-amino-5-ketoaryl pyrroles are described. The compounds (14 examples) can be synthesized by reacting aminoacetophenone sulfonamides, (hetero)aromatic aldehydes, and malonodinitrile or cyanoacetic acid derivatives in one-pot manner. Pharmacopho...

journal_title：Chemical biology & drug design

authors： Wang K,Dömling A

更新日期：2010-03-01 00:00:00

abstract：:Benzimidazole and their metal analogs that can act as multimodal agent and have non-peptidic CCK-B receptor antagonist were synthesized and characterized on the basis of spectroscopic techniques such as FT-IR, NMR, FAB-MS and also evaluated for biologic efficacy. The ligands showed binding to most of the organs, known...

journal_title：Chemical biology & drug design

authors： Agrawal S,Bhatnagar RR,Tiwari A,Srivastava R,Sharma U

更新日期：2013-11-01 00:00:00

abstract：:Bacterial resistance to most of the available antibiotics has stimulated the discovery of novel efficacious antibacterial agents. Bedaquiline is first of its type that has been specifically introduced for the management of MDR-TB in combination with other drugs. In this study, a series of isoniazid/ethambutol/pyrazina...

journal_title：Chemical biology & drug design

authors： Li L,Jin Y,Wang B,Yang Z,Liu M,Guo H,Zhang J,Lu Y

更新日期：2018-03-01 00:00:00