Efficient use of the iron ortho-nitrophenylporphyrin chloride to mimic biological oxidations of dimethylaminoantipyrine.

abstract：:EGFR is a well-established therapeutic target of clinical relevance in cancer. However, acquisition of secondary mutation (T790M) makes first-generation inhibitors ineffective. Therefore, to circumvent the problem of resistance, new T790M/L858R (TMLR) double mutant inhibitors are required. In this study, fragment-base...

journal_title：Chemical biology & drug design

authors： Fatima S,Pal D,Agarwal SM

更新日期：2019-07-01 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：: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：:New series of chrysin derivatives (4a-4t) were designed and synthesized by introducing different substituted piperazines at C-7 position. Their inhibitory effects on FabH were evaluated using two Gram-negative bacterial strains, Escherichia coli and Pseudomonas aeruginosa, and two Gram-positive bacterial strains, Baci...

journal_title：Chemical biology & drug design

authors： Li HX,Wang ZC,Qian YM,Yan XQ,Lu YD,Zhu HL

更新日期：2017-01-01 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：: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：: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：: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：:Voltage-gated sodium channel NaV 1.7 serves as an attractive target for chronic pain treatment. Several venom peptides were found to selectively inhibit NaV 1.7 but with intrinsic problems. Among them, Ssm6a, a recently discovered centipede venom peptide, shows the greatest selectivity against NaV 1.7, but dissociates...

journal_title：Chemical biology & drug design

authors： Wang C,Shan B,Wang Q,Xu Q,Zhang H,Lei H

更新日期：2017-06-01 00:00:00

abstract：:The NS5B RNA-dependent RNA polymerase (RdRP) is a promising therapeutic target for developing novel anti-hepatitis C virus (HCV) drugs. In this work, a combined molecular modeling study was performed on a series of 193 5-hydroxy-2H-pyridazin-3-one derivatives as inhibitors of HCV NS5B Polymerase. The best 3D-QSAR mode...

journal_title：Chemical biology & drug design

authors： Yu H,Fang Y,Lu X,Liu Y,Zhang H

更新日期：2014-01-01 00:00:00

abstract：:In this study, novel acridone-1,2,4-oxadiazole-1,2,3-triazole hybrids were designed, synthesized, and evaluated for their acetylcholinesterase and butyrylcholinesterase inhibitory activity. Among various synthesized compounds, 10-((1-((3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl)methyl)-1H-1,2,3-triazol-4-yl)methyl)acrid...

journal_title：Chemical biology & drug design

authors： Mohammadi-Khanaposhtani M,Mahdavi M,Saeedi M,Sabourian R,Safavi M,Khanavi M,Foroumadi A,Shafiee A,Akbarzadeh T

更新日期：2015-12-01 00:00:00

abstract：:Three natural products, 1,5-diphenylpentan-1-one, 1,5-diphenylpent-2-en-1-one, and 3-hydroxy-1,5-diphenylpentan-1-one, with good insecticidal activities were extracted from Stellera chamaejasme L. Based on their shared diaryl ketone moiety as 'pharmacophores', a series of diaryl ketones were synthesized and tested for...

journal_title：Chemical biology & drug design

authors： Zhang H,Jin H,Ji LZ,Tao K,Liu W,Zhao HY,Hou TP

更新日期：2011-07-01 00:00:00

abstract：:A novel series of 5-(2-alkyl/aryl-6-arylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylene-1,3-thiazolidinediones were synthesized as possible PPARγ agonists. The structures of these target molecules were established by spectral and analytical data. All the newly synthesized compounds were screened for their in vivo hypog...

journal_title：Chemical biology & drug design

authors： Khazi MI,Belavagi NS,Kim KR,Gong YD,Khazi IA

更新日期：2013-08-01 00:00:00

abstract：:Homology modeling has been applied to fill in the gap in experimental G protein-coupled receptors structure determination. However, achievement of G protein-coupled receptors homology models with ligand selectivity remains challenging due to structural diversity of G protein-coupled receptors. In this work, we propose...

journal_title：Chemical biology & drug design

authors： Zeng L,Guan M,Jin H,Liu Z,Zhang L

更新日期：2015-12-01 00:00:00

abstract：:We have synthesized six new congeners of acetamidobenzoxazolone for Translocator Protein [18 kDa, TSPO] imaging. The best in vitro binding affinity (10.8 ± 1.2 nm) for TSPO was found for N-methyl-2-(5-(naphthalen-1-yl)-2-oxobenzo[d]oxazol-3(2H)-yl)-N-phenylacetamide, (NBMP). NBMP was synthesised by Suzuki coupling rea...

journal_title：Chemical biology & drug design

authors： Kumari N,Chadha N,Srivastava P,Mishra LC,Bhagat S,Mishra AK,Tiwari AK

更新日期：2017-10-01 00:00:00

abstract：:Tubulin inhibition represents an established target in the field of anticancer research, and over the last 20 years, an intensive search for new antimicrotubule agents has occurred. Indeed, in silico models have been presented that might aid the discovery of novel agents. Among these, a 7-point pharmacophore model has...

journal_title：Chemical biology & drug design

authors： Massarotti A,Theeramunkong S,Mesenzani O,Caldarelli A,Genazzani AA,Tron GC

更新日期：2011-12-01 00:00:00

abstract：:Seventeen novel emodin derivatives were synthesized, and the structures were confirmed by IR, H NMR, MS, and elemental analysis. The cytotoxic activity of the derivatives was evaluated against A375, BGC-823, HepG2, and HELF cells by MTT assay. Compound 9a with highest potency and low toxicity was selected to further i...

journal_title：Chemical biology & drug design

authors： Yang X,Zhao W,Hu X,Hao X,Hong F,Wang J,Xiang L,Zhu Y,Yuan Y,Ho RJ,Wang W,Shao J

更新日期：2015-12-01 00:00:00

abstract：:Protein modification can have far-reaching effects. NEDDylation, a protein modification process with the protein NEDD8, stabilizes and modifies how the targeted protein interacts with other proteins. Its role in system regulation makes it a prime therapeutic target, and virtual high-throughput screening has already id...

journal_title：Chemical biology & drug design

authors： Chen JJ,Schmucker LN,Visco DP Jr

更新日期：2019-04-01 00:00:00

abstract：:A cholesteryl-functionalized derivative of activity dependent neurotrophic factor-9 peptide (a nine amino acid core peptide of activity-dependent neurotrophic factor, acting against Alzheimer's disease) was synthesized aiming at the improvement of its bioavailability. Therefore, its uptake was comparatively investigat...

journal_title：Chemical biology & drug design

authors： Katsari E,Zikos C,Tziveleka LA,Paravatou-Petsotas M,Paleos CM

更新日期：2012-07-01 00:00:00

abstract：:HIV-1 integrase enzyme plays an important role in the life cycle of HIV and responsible for integration of virus into human genome. Here, both computational and synthetic approaches were used to design and synthesize newer HIV-1 integrase inhibitors. Pharmacophore mapping was performed on 20 chemically diverse molecul...

journal_title：Chemical biology & drug design

authors： Bhatt H,Patel P,Pannecouque C

更新日期：2014-02-01 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：:The screening of an in-house quinolones library against Mycobacterium tuberculosis (Mtb) H(37) Rv, followed by a first cycle of optimization, yielded 6-hydrogen-8-methyl derivatives endowed with good potency. The antitubercular activity also encompassed the bacteria in a non-replicating state (NRP-TB) with minimum inh...

journal_title：Chemical biology & drug design

authors： Tabarrini O,Sabatini S,Massari S,Pieroni M,Franzblau SG,Cecchetti V

更新日期：2012-11-01 00:00:00

abstract：:Asn-Gly-Arg peptides have been designed as vehicles for the delivery of chemotherapeutics, magnetic resonance imaging contrast agents, and fluorescence labels to tumor cells, and cardiac angiogenic tissue. Specificity is derived via an interaction with aminopeptidase N, also known as CD13, a cell surface receptor that...

journal_title：Chemical biology & drug design

authors： Plesniak LA,Salzameda B,Hinderberger H,Regan E,Kahn J,Mills SA,Teriete P,Yao Y,Jennings P,Marassi F,Adams JA

更新日期：2010-06-01 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：:The cytochrome P450 isozyme CYP2D6 binds a large variety of drugs, oxidizing many of them, and plays a crucial role in establishing in vivo drug levels, especially in multidrug regimens. The current study aimed to develop reliable predictive models for estimating the CYP2D6 inhibition properties of drug candidates. Qu...

journal_title：Chemical biology & drug design

authors： Saraceno M,Massarelli I,Imbriani M,James TL,Bianucci AM

更新日期：2011-08-01 00:00:00

abstract：:A series of arylpiperazinylbutyl derivatives of 4,5-dihydro-1,2,4-triazine-6(1H)-ones was designed and synthesized according to the new solid-supported methodology. In this approach, triazinone scaffold was constructed from the Fmoc-protected glycine. The library representatives showed different levels of affinity for...

journal_title：Chemical biology & drug design

authors： Grychowska K,Masurier N,Verdié P,Satała G,Bojarski AJ,Martinez J,Pawłowski M,Subra G,Zajdel P

更新日期：2015-10-01 00:00:00

abstract：:Alzheimer's disease onset and progression are associated with the dysregulation of multiple and complex physiological processes, and a successful therapeutic approach should therefore address more than one target. In line with this modern paradigm, a series of 8-imino-2-oxo-2H,8H-pyrano[2,3-f]chromene analogs (4a-q) w...

journal_title：Chemical biology & drug design

authors： Shaik JB,Palaka BK,Penumala M,Eadlapalli S,Darla Mark M,Ampasala DR,Vadde R,Amooru Gangaiah D

更新日期：2016-07-01 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：:The Met-enkephalin, Tyr-Gly-Gly-Phe-Met, was synthesized by the solution-phase synthesis (SPS) methodology employing -OBzl group as carboxyls' protection, while the t-Boc groups were employed for the N-terminal α-amines' protection for the majority of the amino acids of the pentapeptide sequence. The l-methionine (l-M...

journal_title：Chemical biology & drug design

authors： Khan RA

更新日期：2016-12-01 00:00:00

abstract：:In this study, 3D-pharmacophore models of Aurora B kinase inhibitors have been developed by using HipHop and HypoGen modules in Catalyst software package. The best pharmacophore model, Hypo1, which has the highest correlation coefficient (0.9911), consists of one hydrogen-bond acceptor, one hydrogen-bond donor, one hy...

journal_title：Chemical biology & drug design

authors： Wang HY,Li LL,Cao ZX,Luo SD,Wei YQ,Yang SY

更新日期：2009-01-01 00:00:00