Structural characterization of inhibitors with selectivity against members of a homologous enzyme family.

abstract：:A series of non-sulfonamide/non-sulfone derived potent 5-HT6 receptor inverse agonists has been disclosed. Representative compound 9 (Ki  = 14 nm) displayed selectivity against a set of family members as well as brain permeability 6 h post-oral administration. In addition, the separated enantiomers of compound 9 displ...

journal_title：Chemical biology & drug design

authors： Hostetler G,Dunn D,McKenna BA,Kopec K,Chatterjee S

更新日期：2014-06-01 00:00:00

abstract：:An effective one-pot synthesis of bis(dihydropyrimidinonoe)benzenes using chlorotrimethylsilane (TMSCl) through Biginelli condensation reaction of terephthalic aldehyde, 1,3-dicarbonyl compounds and (thio)urea or guanidine under microwave irradiation conditions is described. Excellent yields of the products and simple...

journal_title：Chemical biology & drug design

authors： Azizian J,Mohammadi MK,Firuzi O,Mirza B,Miri R

更新日期：2010-04-01 00:00:00

abstract：:A novel series of quinolone imidazoles as new type of antimicrobial agents were synthesized. Most compounds exhibited good bioactivities especially against MRSA even superior to reference drugs. They induced bacterial resistance more slowly than clinical drugs and gave low cytotoxicity to human cells. The pKa values o...

journal_title：Chemical biology & drug design

authors： Zhang L,Kumar KV,Rasheed S,Geng RX,Zhou CH

更新日期：2015-10-01 00:00:00

abstract：:The present study describes ligand-based pharmacophore modeling of a series of structurally diverse acyl coenzyme A cholesterol acyltransferase inhibitors. Quantitative pharmacophore models were generated using HypoGen module of Discovery Studio 2.1, whereby the best pharmacophore model possessing two hydrophobic, one...

journal_title：Chemical biology & drug design

authors： Chhabria MT,Brahmkshatriya PS,Mahajan BM,Darji UB,Shah GB

更新日期：2012-07-01 00:00:00

abstract：:A cinnamamide scaffold has been successfully incorporated in several compounds possessing desirable pharmacological activities in central and peripheral nervous system such as anticonvulsant, antidepressant, neuroprotective, analgesic, anti-inflammatory, muscle relaxant, and sedative/hypnotic properties. R,S-(2E)-1-(3...

journal_title：Chemical biology & drug design

authors： Gunia-Krzyżak A,Żesławska E,Bareyre FM,Nitek W,Waszkielewicz AM,Marona H

更新日期：2017-08-01 00:00:00

abstract：:The human brain FABP (FABP7) has been shown to be an intracellular carrier protein that can significantly potentiate the uptake of the endocannabinoid anandamide. For this reason, there is a great interest in the discovery and development of FABP7 inhibitors for treating stress, pain, inflammation, and drug abuse. We ...

journal_title：Chemical biology & drug design

authors： Tyukhtenko S,Chan K,Jiang R,Zhou H,Mercier RW,Yang DP,Makriyannis A,Guo JJ

更新日期：2015-05-01 00:00:00

abstract：:Retrospective virtual screening experiments were carried out to investigate the effects of combining hit lists from different crystal structures of the same target using consensus scoring. An in-house High Throughput Screening (HTS) dataset from PI3K-γ was used and docked against five diverse PI3K-γ crystal structures...

journal_title：Chemical biology & drug design

authors： Brooijmans N,Humblet C

更新日期：2010-12-01 00:00:00

abstract：:The cationic glycolipid IAXO-102, a potent TLR4 antagonist targeting both MD-2 and CD14 co-receptors, has been used as scaffold to design new potential TLR4 modulators and fluorescent labels for the TLR4 receptor complex (membrane TLR4.MD-2 dimer and CD14). The primary amino group of IAXO-102, not involved in direct i...

journal_title：Chemical biology & drug design

authors： Ciaramelli C,Calabrese V,Sestito SE,Pérez-Regidor L,Klett J,Oblak A,Jerala R,Piazza M,Martín-Santamaría S,Peri F

更新日期：2016-08-01 00:00:00

abstract：:Serine proteases are a very large class of enzymes, many of which represent important targets for therapeutic agents against a wide variety of disease states. The similarity in active site architecture for these proteases has often allowed inhibitor design strategies for a particular target to be successfully applied ...

journal_title：Chemical biology & drug design

authors： Kawai SH,Aubry N,Duceppe JS,Llinàs-Brunet M,LaPlante SR

更新日期：2009-11-01 00:00:00

abstract：:Six lycorine derivatives were prepared, characterized, and evaluated for their in vitro anti-Trichomonas vaginalis activity. Compounds bearing an acetyl (2), lauroyl (3), benzoyl (4 and 5), and p-nitrobenzoyl (6 and 7) groups were synthesized. The best activity was achieved with lycorine esterified at C-2 position wit...

journal_title：Chemical biology & drug design

authors： Giordani RB,Junior CO,de Andrade JP,Bastida J,Zuanazzi JA,Tasca T,de Almeida MV

更新日期：2012-07-01 00:00:00

abstract：:The unfolded protein response (UPR) is a coordinated program that promotes cell survival under conditions of endoplasmic reticulum stress and is required in tumor progression as well. To date, no specific small molecule inhibitor targeting this pathway has been identified. Pancreatic endoplasmic reticulum kinase (PERK...

journal_title：Chemical biology & drug design

authors： Wang H,Blais J,Ron D,Cardozo T

更新日期：2010-12-01 00:00:00

abstract：:The diverse pharmacological properties of the diaryltriazenes have sparked the interest to investigate their potential to be repurposed as antitubercular drug candidates. In an attempt to improve the antitubercular activity of a previously constructed diaryltriazene library, eight new halogenated nitroaromatic triazen...

journal_title：Chemical biology & drug design

authors： Torfs E,Vajs J,de Macedo MB,Cools F,Vanhoutte B,Gorbanev Y,Bogaerts A,Verschaeve L,Caljon G,Maes L,Delputte P,Cos P,Košmrlj J,Cappoen D

更新日期：2018-02-01 00:00:00

abstract：:The novel naphthoquinone adduct 12,13-Dihydro-N-methyl-6,11,13-trioxo-5H-benzo[4,5]cyclohepta[1,2-b]naphthalen-5,12-imine (hereafter called TU100) was synthesized as a potential chemotherapeutic agent. TU100 arrests tissue culture cells in S and G2/M phases of the cell cycle, followed by rapid induction of apoptosis. ...

journal_title：Chemical biology & drug design

authors： Carvajal D,Kennedy S,Boustani A,Lazar M,Nguyen S,DiCesare JC,Sheaff RJ

更新日期：2011-11-01 00:00:00

abstract：:This work presents synthesis and antimicrobial evaluation of nineteen 6-alkylamino-N-phenylpyrazine-2-carboxamides. Antimycobacterial activity was determined against Mycobacterium tuberculosis H37Rv, M. kansasii and two strains of M. avium. Generally, the antimycobacterial activity increased with prolongation of simpl...

journal_title：Chemical biology & drug design

authors： Servusova-Vanaskova B,Paterova P,Garaj V,Mandikova J,Kunes J,Naesens L,Jílek P,Dolezal M,Zitko J

更新日期：2015-10-01 00:00:00

abstract：:The human immunodeficiency virus (HIV) is a retrovirus which infects T lymphocyte of human body and causes immunodeficiency. Reverse transcriptase inhibitors (RTIs) can inhibit some functions of RT, preventing virus synthesis (double-stranded DNA), so that HIV virus replication can be reduced. Experimental results ind...

journal_title：Chemical biology & drug design

authors： Cai Y,Liu H,Chen H

更新日期：2018-03-01 00:00:00

abstract：:We report the first account of a comparative analysis of the binding affinities of nine FDA-approved drugs against subtype B as well as the South African subtype C HIV PR (C-SA). A standardized protocol was used to generate the inhibitor/C-SA PR complexes with the relative positions of the inhibitors taken from the co...

journal_title：Chemical biology & drug design

authors： Ahmed SM,Kruger HG,Govender T,Maguire GE,Sayed Y,Ibrahim MA,Naicker P,Soliman ME

更新日期：2013-02-01 00:00:00

abstract：:Kinases are key targets for many of the pathological conditions. Inverse screening of ligands serves as an essential mode to identify potential kinase targets in modern drug discovery research. Hence, we intend to develop KinomeRun, a robust pipeline for inverse screening and kinome tree visualization through the seam...

journal_title：Chemical biology & drug design

authors： Ansar S,Vetrivel U

更新日期：2020-10-01 00:00:00

abstract：:One pharmacophore model and three quantitative structure-activity relationship models were developed on a series of benzimidazole and imidazole inhibitors of histone deacetylase 2. The goodness of hit score value of the best pharmacophore model was 0.756, which indicated that it is reliable to be used for virtual scre...

journal_title：Chemical biology & drug design

authors： Xiang Y,Hou Z,Zhang Z

更新日期：2012-05-01 00:00:00

abstract：:Zinc containing peptidases are widely distributed in nature and have important roles in many physiological processes. M4 family comprises numerous zinc-dependent metallopeptidases that hydrolyze peptide bonds. A large number of these enzymes are implicated as virulence factors of the microorganisms that produce them a...

journal_title：Chemical biology & drug design

authors： Adekoya OA,Sylte I

更新日期：2009-01-01 00:00:00

abstract：:Transient receptor potential melastatin-2 (TRPM2) channel critical for monitoring internal body temperature is implicated in the pathological processes such as neurodegeneration. However, lacking selective and potent TRPM2 inhibitors impedes investigation and validation of the channel as a drug target. To discover nov...

journal_title：Chemical biology & drug design

authors： Luo X,Li M,Zhan K,Yang W,Zhang L,Wang K,Yu P,Zhang L

更新日期：2018-02-01 00:00:00

abstract：:Hydrophobization of proteins, such as chemical acylation, has been recognized as an efficient method for improving their membrane permeability. In this research, chicken cystatin, a model protein inhibitor of cysteine proteinases, was acylated with fatty acyl residues of 6-18 carbon atoms. The chemical modification wa...

journal_title：Chemical biology & drug design

authors： Kocevar N,Obermajer N,Kreft S

更新日期：2008-09-01 00:00:00

abstract：:A low-dimensional method, based on the use of multiple fusion-based similarity measures, is described for graphically depicting and characterizing relationships among molecules in compound databases. The measures are used to construct multi-fusion similarity maps that characterize the relationship of a set of 'test' m...

journal_title：Chemical biology & drug design

authors： Medina-Franco JL,Maggiora GM,Giulianotti MA,Pinilla C,Houghten RA

更新日期：2007-11-01 00:00:00

abstract：:An efficient direct aldol reaction has been developed for the synthesis of chiral beta-hydroxy ketone using a combination of C(1)-symmetric chiral prolinamides based on o-phenylenediamine and zinc triflate as catalyst. The reaction was convenient to carry out in aqueous media with up to 98% chemical yields and up to 9...

journal_title：Chemical biology & drug design

authors： Lu Z,Mei H,Han J,Pan Y

更新日期：2010-08-01 00:00:00

abstract：:This manuscript presents a method for pre-computing and storing molecular features or ''scaffolds'' that can be used for rapid clustering of diverse compound sets within the context of a relational database based on hierarchies of scaffold structures. In addition, a method for rapid structure-based profiling of a larg...

journal_title：Chemical biology & drug design

authors： Wilkens SJ

更新日期：2006-09-01 00:00:00

abstract：:Screening combinatorial libraries of conformationally constrained peptides against macromolecular targets is utilized in identifying novel drug leads and in developing new reagents for chemical biology. In methods such as phage-display selections, biotinylated macromolecular targets are often immobilized on avidin- an...

journal_title：Chemical biology & drug design

authors： Meyer SC,Gaj T,Ghosh I

更新日期：2006-07-01 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：:A series of new oxygenated analogues of marine 3-alkylpyridine alkaloids were prepared from 3-pyridinepropanol in few steps and in good yields. The key step for the synthesis of these compounds was a Williamson etherification under phase-transfer conditions. All new compounds were evaluated for their antiplasmodial ac...

journal_title：Chemical biology & drug design

authors： Hilário FF,de Paula RC,Silveira ML,Viana GH,Alves RB,Pereira JR,Silva LM,de Freitas RP,de Pilla Varotti F

更新日期：2011-09-01 00:00:00

abstract：:GIIA secreted phospholipase A2 (GIIA sPLA2 ) is a potent target for drug discovery. To distinguish the activity level of the inhibitors of GIIA sPLA2 , we built 24 classification models by three machine learning algorithms including support vector machine (SVM), decision tree (DT), and random forest (RF) based on 452 ...

journal_title：Chemical biology & drug design

authors： Zhang S,Li Y,Qin Z,Tu G,Chen G,Yan A

更新日期：2019-05-01 00:00:00

abstract：:Finding pharmaceutically relevant target conformations from an arbitrary set of protein conformations remains a challenge in structure-based virtual screening (SBVS). The growth in the number of available conformations, either experimentally determined or computationally derived, obscures the situation further. While ...

journal_title：Chemical biology & drug design

authors： Akbar R,Jusoh SA,Amaro RE,Helms V

更新日期：2017-05-01 00:00:00

abstract：:Previous reports describe modulators of X-linked inhibitor of apoptosis (XIAP)-caspase interaction designed from the AVPI N-terminal peptide sequence of second mitochondria-derived activator of caspase. A fragment-based drug design strategy was initiated to identify therapeutic non-peptidomimetic antagonists of X-link...

journal_title：Chemical biology & drug design

authors： Moore CD,Wu H,Bolaños B,Bergqvist S,Brooun A,Pauly T,Nowlin D

更新日期：2009-09-01 00:00:00