Discovery of 7-Methyl-10-Hydroxyhomocamptothecins with 1,2,3-Triazole Moiety as Potent Topoisomerase I Inhibitors.

abstract：:Current emphasis on structure-based design and other computational methods have encouraged medicinal chemists to learn traditionally 'expert' techniques of molecular modeling, computer-aided drug design, and cheminformatics. Molecular Conceptor (Synergix Ltd) is a multimedia software for teaching three-dimensional dru...

journal_title：Chemical biology & drug design

authors： Cohen C,Fischel O,Cohen E

更新日期：2007-01-01 00:00:00

abstract：:Structure-activity relationship (SAR) studies are essential in the generation of peptides with enhanced activity and efficacy as therapeutic agents. In this study, we report a Structure-activity relationship study for a family of mimetic peptides derived from type IV collagen with potent anti-angiogenic properties. Th...

journal_title：Chemical biology & drug design

authors： Rosca EV,Koskimaki JE,Pandey NB,Tamiz AP,Popel AS

更新日期：2012-07-01 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：: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：: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：: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：:Somatostatin owes its biological activity to the presence of a well-defined beta-turn centered around the tetrapeptide Phe-Trp-Lys-Thr. We have developed a light-activated beta-turn scaffold, 1, with the ability to template a beta-turn conformation within the somatostatin tetrapeptide only upon photolysis. The three-d...

journal_title：Chemical biology & drug design

authors： Ulysse LG Jr,Chmielewski J

更新日期：2006-02-01 00:00:00

abstract：:Three novel series of 2,5-disubstituted indole derivatives were synthesized and evaluated in vitro for their antiproliferative activity against human cancer cells and HIV-1 inhibition activity used as a readout of cellular activity. Most compounds were found to have potent anticancer activity. In particular, 2c and 3b...

journal_title：Chemical biology & drug design

authors： Hu H,Wu J,Ao M,Wang H,Zhou T,Xue Y,Qiu Y,Fang M,Wu Z

更新日期：2016-11-01 00:00:00

abstract：:Cancer is the leading cause of mortality in the world. The major therapies for cancer treatment are chemotherapy, surgery, and radiation therapy. All these therapies expensive, toxic and show resistance. The plant-derived compounds are considered safe, cost-effective and target cancer through different pathways. In th...

journal_title：Chemical biology & drug design

authors： Ahmad B,Rehman SU,Azizullah A,Khan MF,Din SRU,Ahmad M,Ali A,Tahir N,Azam N,Gamallat Y,Rahman KU,Ali M,Safi M,Khan I,Qamer S,Oh DH

更新日期：2020-12-20 00:00:00

abstract：:Among various strategies, the de novo design and in silico approaches are being used to develop the short peptides, models of modified peptides, and mimetics as clinically useful drugs with improved stability and bioavailability. The resulting models will help to isolate the factors behind the folded structure formati...

journal_title：Chemical biology & drug design

authors： Kulkarni AK,Ojha RP

更新日期：2014-11-01 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：: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：:Toll-like receptor 8 agonists, which activate adaptive immune responses by inducing robust production of T-helper 1-polarizing cytokines, are promising candidates for vaccine adjuvants. As the binding site of toll-like receptor 8 is large and highly flexible, virtual screening by individual method has inevitable limit...

journal_title：Chemical biology & drug design

authors： Pei F,Jin H,Zhou X,Xia J,Sun L,Liu Z,Zhang L

更新日期：2015-11-01 00:00:00

abstract：:Phosphodiesterase 11 (PDE11) is the latest isoform of the PDEs family to be identified, acting on both cyclic adenosine monophosphate and cyclic guanosine monophosphate. The initial reports of PDE11 found evidence for PDE11 expression in skeletal muscle, prostate, testis, and salivary glands; however, the tissue distr...

journal_title：Chemical biology & drug design

authors： Cichero E,D'Ursi P,Moscatelli M,Bruno O,Orro A,Rotolo C,Milanesi L,Fossa P

更新日期：2013-12-01 00:00:00

abstract：:Activity cliffs are formed by structurally similar compounds having large potency differences. Their study is a focal point of SAR analysis. We present a first systematic survey of single- and multitarget activity cliffs contained in currently available bioactive compounds. Approximately 12% of all active compounds we...

journal_title：Chemical biology & drug design

authors： Wassermann AM,Dimova D,Bajorath J

更新日期：2011-08-01 00:00:00

abstract：:α-Glucosidase is known to catalyze the digestion of carbohydrates and release free glucose into the digestive tract. Protein tyrosine phosphatase 1B (PTP1B) is engaged in the dephosphorylation of the insulin receptor and regulation of insulin sensitivity. Therefore, dual antagonists by targeting both α-glucosidase and...

journal_title：Chemical biology & drug design

authors： Wang MY,Cheng XC,Chen XB,Li Y,Zang LL,Duan YQ,Chen MZ,Yu P,Sun H,Wang RL

更新日期：2018-09-01 00:00:00

abstract：:The emergence of New Delhi metal beta-lactamase (NDM-1)-producing bacteria and their worldwide spread pose great challenges for the treatment of drug-resistant bacterial infections. These bacteria can hydrolyze most β-lactam antibacterials. Unfortunately, there are no clinically useful NDM-1 inhibitors. In the current...

journal_title：Chemical biology & drug design

authors： Shi C,Dong F,Zhao G,Zhu N,Lao X,Zheng H

更新日期：2020-11-01 00:00:00

abstract：:Five N-methyl-N-R-N,N-bis(2-hydroxyethyl) ammonium bromides (R = -benzyl (chloride, BNQAS), -dodecyl (C12QAS), -tetradecyl (C14QAS), -hexadecyl (C16QAS), -octadecyl (C18QAS)) were prepared based on N-methyldiethanolamine (MDEA) and halohydrocarbon. Five QAS were characterized by FTIR, NMR, and MS. BNQAS, C12QAS, C14QA...

journal_title：Chemical biology & drug design

authors： Liu WS,Wang CH,Sun JF,Hou GG,Wang YP,Qu RJ

更新日期：2015-01-01 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：:Non-secosteroidal ligands are well-known vitamin D receptor (VDR) agonists. In this study, we described a combined QM/MM to define the protein-ligand interaction energy a strong positive correlation in both QM-MM interaction energy and binding free energy against the biological activity. The molecular dynamics simulat...

journal_title：Chemical biology & drug design

authors： Selvaraman N,Selvam SK,Muthusamy K

更新日期：2016-08-01 00:00:00

abstract：:Selective blockade of the serotonin 5-HT(2A) receptor is a useful therapeutic approach for a number of disorders, including schizophrenia, insomnia and ischaemic heart disease. A series of aporphines were docked into a homology model of the rat 5-HT(2A) receptor using AutoDock. Selected compounds with high in silico b...

journal_title：Chemical biology & drug design

authors： Munusamy V,Yap BK,Buckle MJ,Doughty SW,Chung LY

更新日期：2013-02-01 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：: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：:CCR3, a G protein-coupled receptor, plays a central role in allergic inflammation and is an important drug target for inflammatory diseases. To understand the structure-function relationship of CCR3 receptor, different computational techniques were employed, which mainly include: (i) homology modeling of CCR3 receptor...

journal_title：Chemical biology & drug design

authors： Jain V,Saravanan P,Arvind A,Mohan CG

更新日期：2011-05-01 00:00:00

abstract：:An application of molecular dynamics and molecular mechanics Poisson-Boltzmann surface area techniques to the prediction of protein kinase inhibitor selectivity is presented. A highly active and selective ERK2 inhibitor was placed in equivalent orientations in five different protein kinases (SRC, LCK, GSK3, JNK3 and A...

journal_title：Chemical biology & drug design

authors： Muzzioli E,Del Rio A,Rastelli G

更新日期：2011-08-01 00:00:00

abstract：:PCSK9, a member of the proprotein convertase family, is a key negative regulator of hepatic low-density lipoprotein receptor (LDLR) concentrations in the blood plasma and is associated with the risk of coronary artery disease (CAD). Peptide inhibitors designed to block PCSK9-LDLR interactions could reduce the risk of ...

journal_title：Chemical biology & drug design

authors： Pasam B,Medicherla KM,Rathore RS,Upadhyayula RS

更新日期：2019-12-01 00:00:00

abstract：:The activation mechanism of G-protein-coupled receptors triggered upon binding of a ligand represents a very important 'conformational switch' in the biological array of signal transduction. However, the molecular and functional details for this activation switch remain unknown. Random saturation mutagenesis data on t...

journal_title：Chemical biology & drug design

authors： Sen S,Baranski TJ,Nikiforovich GV

更新日期：2008-03-01 00:00:00

abstract：:A new series of fluoroquinolone-based benzothiazolyl-4-thiazolidinone hybrids has been yielded via sulfated tungstate-promoted highly accelerated N-formylation at a piperazine residue of ciprofloxacin and norfloxacin entities. The formylated fluoroquinolone moieties were then coupled with substituted 2-aminobenzothiaz...

journal_title：Chemical biology & drug design

authors： Patel RV,Park SW

更新日期：2014-07-01 00:00:00

abstract：:Aquaporins (AQPs) are a family of membrane proteins that function as channels facilitating water transport in response to osmotic gradients. These play critical roles in several normal physiological and pathological states and are targets for drug discovery. Selective inhibition of the AQP1 water channel may provide a...

journal_title：Chemical biology & drug design

authors： Patil RV,Xu S,van Hoek AN,Rusinko A,Feng Z,May J,Hellberg M,Sharif NA,Wax MB,Irigoyen M,Carr G,Brittain T,Brown P,Colbert D,Kumari S,Varadaraj K,Mitra AK

更新日期：2016-05-01 00:00:00

abstract：:We applied a novel molecular descriptor, three-dimensional biologically relevant spectrum (BRS-3D), in subtype selectivity prediction of dopamine receptor (DR) ligands. BRS-3D is a shape similarity profile calculated by superimposing the objective compounds against 300 template ligands from sc-PDB. First, we construct...

journal_title：Chemical biology & drug design

authors： Kuang ZK,Feng SY,Hu B,Wang D,He SB,Kong DX

更新日期：2016-12-01 00:00:00