Site-specific free energy changes in proteins upon ligand binding by nuclear magnetic resonance: Ca2+ -displacement by Ln3+ in a Ca2+ -binding protein from Entamoeba histolytica.

abstract：:A new series of 3-benzoylamino-5-(1H-imidazol-4-yl)methylaminobenzo[b]furans were synthesized and screened as antitumor agents. As a general trend, tested compounds showed concentration-dependent antiproliferative activity against HeLa and MCF-7 cancer cell lines, exhibiting GI50 values in the low micromolar range. In...

journal_title：Chemical biology & drug design

authors： Lauria A,Gentile C,Mingoia F,Palumbo Piccionello A,Bartolotta R,Delisi R,Buscemi S,Martorana A

更新日期：2018-01-01 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：:Glucokinase (GK) is the key enzyme controlling levels of blood glucose under normal physiological range, and GK activators are emerging class of drug candidates with promising hypoglycaemic activity. The current study was planned to design, synthesize and evaluate novel N-pyridin-2-yl benzamide analogues as allosteric...

journal_title：Chemical biology & drug design

authors： Grewal AS,Kharb R,Prasad DN,Dua JS,Lather V

更新日期：2019-03-01 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：:Binding to the extracellular matrix, one of the most abundant human protein complexes, significantly affects drug disposition. Specifically, the interactions with extracellular matrix determine the free concentrations of small molecules acting in tissues, including signaling peptides, inhibitors of tissue remodeling e...

journal_title：Chemical biology & drug design

authors： Zhang Y,Lukacova V,Bartus V,Nie X,Sun G,Manivannan E,Ghorpade SR,Jin X,Manyem S,Sibi MP,Cook GR,Balaz S

更新日期：2008-10-01 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：:The relevance of CB(2)-mediated therapeutics is well established in the treatment of pain, neurodegenerative and gastrointestinal tract disorders. Recent works such as the crystallization of class-A G-protein-coupled receptors in a range of active states and the identification of specific anchoring sites for CB(2) ago...

journal_title：Chemical biology & drug design

authors： Renault N,Laurent X,Farce A,El Bakali J,Mansouri R,Gervois P,Millet R,Desreumaux P,Furman C,Chavatte P

更新日期：2013-04-01 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：:Ten new xanthone derivatives have been designed and synthesized for their potential antibacterial activity. All compounds have been screened against Staphylococcus epidermidis strains ATCC 12228 and clinical K/12/8915. The highest antibacterial activity was observed for compound 3: 5-chloro-2-((4-(2-hydroxyethyl)piper...

journal_title：Chemical biology & drug design

authors： Mazur G,Skiba-Kurek I,Karczewska E,Pańczyk-Straszak K,Jaworska J,Waszkielewicz AM

更新日期：2020-10-08 00:00:00

abstract：:Homocamptothecin is emerging as an important topoisomerase I inhibitor originating in natural product camptothecin. We report the modifications and SAR of homocamptothecin on position C10 to develop potent topoisomerase I inhibitors for anticancer drug discovery. Based on click chemistry, twenty-one 1,2,3-triazole-sub...

journal_title：Chemical biology & drug design

authors： Xu X,Wu Y,Liu W,Sheng C,Yao J,Dong G,Fang K,Li J,Yu Z,Min X,Zhang H,Miao Z,Zhang W

更新日期：2016-09-01 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：:Human DNA methyltransferase1 (hDNMT1) is responsible for preserving DNA methylation patterns that play important regulatory roles in differentiation and development. Misregulation of DNA methylation has thus been linked to many syndromes, life style diseases, and cancers. Developing specific inhibitors of hDNMT1 is an...

journal_title：Chemical biology & drug design

authors： Joshi M,Rajpathak SN,Narwade SC,Deobagkar D

更新日期：2016-07-01 00:00:00

abstract：:Reactive oxygen species are crucial to normal cell function, but are also part of the pathogenesis of multiple modern maladies. As such, sensitive, fast, and reliable methods of appreciating redox status are needed. We aimed to optimize the Amplex Red (AR) and ferric-xylenol orange (FOX) methods using human serum samp...

journal_title：Chemical biology & drug design

authors： Ungurianu A,Șeremet O,Grădinaru D,Ionescu-Tîrgoviște C,Margină D,Dănciulescu Miulescu R

更新日期：2019-06-01 00:00:00

abstract：:Malaria, mainly caused by Plasmodium falciparum and Plasmodium vivax, has been a growing cause of morbidity and mortality. P. falciparum is more lethal than is P. vivax, but there is a vital need for effective drugs against both species. Geranylgeranyl diphosphate synthase (GGPPS) is an enzyme involved in the biosynth...

journal_title：Chemical biology & drug design

authors： Venkatramani A,Gravina Ricci C,Oldfield E,McCammon JA

更新日期：2018-06-01 00:00:00

abstract：:A series of 2-pyrimidinyl-piperazinyl-alkyl derivatives of 1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione has been synthesized in an attempt to discover a new class of psychotropic agents. Compounds were evaluated for their in vitro affinity for serotonin 5-HT1A , 5-HT7 , and phosphodiesterases PDE4 and PDE10. The most pote...

journal_title：Chemical biology & drug design

authors： Zagórska A,Partyka A,Bucki A,Kołaczkowski M,Jastrzębska-Więsek M,Czopek A,Siwek A,Głuch-Lutwin M,Bednarski M,Bajda M,Jończyk J,Piska K,Koczurkiewicz P,Wesołowska A,Pawłowski M

更新日期：2019-04-01 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：: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：: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：:In an attempt to search for more potent positive inotropic agents, a series of N-(4,5-dihydro-1-methyl-[1,2,4]triazolo[4,3-a]quinolin-7-yl)-2-(substitutedbenzyl-[1,4]diazepan-1-yl)acetamides were synthesized and evaluated for positive inotropic activity by measuring left atrium stroke volume in isolated rabbit heart p...

journal_title：Chemical biology & drug design

authors： Ye BJ,Liu XK,Jiang SM,Cui X,Piao HR

更新日期：2011-01-01 00:00:00

abstract：:"si-RNA-Mediated Knockdown of PDLIM5 Suppresses Gastric Cancer Cell Proliferation in Vitro" by Yanliang Li, Yongsheng Gao, Yue Xu, Xianjun Sun, Xilin Song, Heng Ma & Mingshan Yang.[1] The above article from Chemical Biology & Drug Design, published online on September 12, 2014 in Wiley Online Library (http://onlinelib...

journal_title：Chemical biology & drug design

authors：

更新日期：2018-12-01 00:00:00

abstract：:High-throughput screening is utilized by pharmaceutical researchers and, increasingly, academic investigators to identify agents that act upon enzymes, receptors, and cellular processes. Screening hits include molecules that specifically bind the target and a greater number of non-specific compounds. It is necessary t...

journal_title：Chemical biology & drug design

authors： Miller JR,Thanabal V,Melnick MM,Lall M,Donovan C,Sarver RW,Lee DY,Ohren J,Emerson D

更新日期：2010-05-01 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：:A series of new pyrimidine-pyrazole hybrid molecules were designed as inhibitors of cyclin-dependent kinase 2. Designed compounds were docked using Glide and the compounds showing good score values and encouraging interactions with the residues were selected for synthesis. They were then evaluated using CDK2-CyclinA2 ...

journal_title：Chemical biology & drug design

authors： Vekariya MK,Vekariya RH,Brahmkshatriya PS,Shah NK

更新日期：2018-09-01 00:00:00

abstract：:Using a minimalist approach, an 11-residue peptide (Peptide 1) tagged with rhodamine fluorophore was designed and synthesized for selective detection of cancer cells. Peptide 1 contains RGD and NGR motifs to bind, respectively, integrins and aminopeptidase CD13, which are over expressed in cancer cells. Surface tensio...

journal_title：Chemical biology & drug design

authors： Rajavenkatesh K,Padmaja M,Janani I,Aishwarya S,Purna Sai K,Thennarasu S

更新日期：2020-06-01 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：:Quinacrine-the drug based on 9-aminoacridine-failed in clinical trials for prion diseases, whereas it was active in in vitro studies. We hypothesize that aromatic nucleophilic substitution at C9 could be contributing factor responsible for this failure because of the transfer of acridine moiety from quinacrine to abun...

journal_title：Chemical biology & drug design

authors： Šafařík M,Moško T,Zawada Z,Šafaříková E,Dračínský M,Holada K,Šebestík J

更新日期：2017-06-01 00:00:00

abstract：:Electron transport and respiratory pathways are active in both latent and rapidly growing mycobacteria and remain conserved in all mycobacterial species. In mycobacteria, menaquinone is the sole electron carrier responsible for electron transport. Menaquinone biosynthesis pathway is found to be essential for the growt...

journal_title：Chemical biology & drug design

authors： Mathew R,Kruthiventi AK,Prasad JV,Kumar SP,Srinu G,Chatterji D

更新日期：2010-07-01 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：: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：:In this self-docking study, we address the so-called scoring problem. The 'scoring problem' is the inability to unambiguously identify biologically the most relevant pose, when the docking score is the main selection criterion. We use the Molecular Mechanics/Generalized Born Surface Area and ChemPLP scoring functions ...

journal_title：Chemical biology & drug design

authors： Greenidge PA,Lewis RA,Ertl P

更新日期：2016-09-01 00:00:00