نتایج جستجو برای: COMSIA

تعداد نتایج: 217  

The anti-oxidant activities for a diverse set of flavonoids as TEAC (Trolox equivalent anti-oxidant capacity), assay were subjected to 3D-QSAR (3 dimensional quantitative structural-activity relationship) studies using CoMFA (comparative molecular field analysis) and CoMSIA (comparative molecular similarity indices analysis). The obtained results indicated superiority of CoMSIA model over CoMFA...

Journal: :The Korean journal of physiology & pharmacology : official journal of the Korean Physiological Society and the Korean Society of Pharmacology 2009
Eun Ae Kim Kyoung Chul Jung Uy Dong Sohn Chaeuk Im

Three dimensional quantitative structure activity relationship between diazabicyclo[4.2.0]octanes and nicotinic acetylcholine receptor (halpha4beta2 and halpha3beta4) agonists was studied using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA). From 11 CoMFA and CoMSIA models, CoMSIA with steric and electrostatic fields gave the best pre...

2012
Rohith Kumar

Comparative molecular field analysis and comparative molecular similarity indices analysis (CoMSIA) based on three dimensional quantitative structure-activity relationship (3D-QSAR) studies were conducted on a series (28 compounds) of indolealkanoic acid derivatives as potent diabetes mellitus inhibitors. The best prediction was obtained with a CoMFA standard model (q= 0.850, r= 0.983) and with...

Journal: :Molecules 2013
Sang-Ho Lee Minsung Choi Pilho Kim Pyung Keun Myung

Inhibitory activities of monocyclic nitroimidazoles against Mycobacterium tuberculosis (Mtb) deazaflavin-dependent nitroreductase (DDN) were modeled by using docking, pharmacophore alignment and comparative molecular similarity indices analysis (CoMSIA) methods. A statistically significant model obtained from CoMSIA was established based on a training set using pharmacophore-based molecular ali...

Journal: :Bioinformation 2008
Vivek Srivastava Ashutosh Kumar Bhartendu Nath Mishra Mohammad Imran Siddiqi

Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) based on three dimensional quantitative structure-activity relationship (3D-QSAR) studies were conducted on a series (78 compounds) of 2, 4-diamino-5-methyl-5-deazapteridine (DMDP) derivatives as potent anticancer agents. The best prediction were obtained with a CoMFA standard model (q(2)...

2010
S Ganguly R Mishra

A three-dimensional quantitative structure-activity relationship (3D QSAR) of 44 structurally and functionally diverse series of 1- (Naphthylalkylimidazoles) as antiepileptic agents was studied using the Comparative molecular similarity indices analysis (CoMSIA) method. A training set containing 34 molecules served to establish the models. The optimum CoMSIA model obtained for the training set ...

2012
Xiao-Yun Wu Wen-Hua Chen Shu-Guang Wu Yuan-Xin Tian Jia-Jie Zhang

Kinase insert domain receptor (KDR) inhibitors have been proved to be very effective anticancer agents. Molecular docking, 3D-QSAR methods, CoMFA and CoMSIA were performed on pyrrolo[3,2-d]pyrimidine derivatives as non-ATP competitive KDR inhibitors (type II). The bioactive conformation was explored by docking one potent compound 20 into the active site of KDR in its DFG-out inactive conformati...

2010
Yong Ai Shao-Teng Wang Ping-Hua Sun Fa-Jun Song

CDK2/cyclin A has appeared as an attractive drug targets over the years with diverse therapeutic potentials. A computational strategy based on comparative molecular fields analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) followed by molecular docking studies were performed on a series of 4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline derivatives as potent CDK2/cyclin A...

2016
Zhi Tan Lu Chen Shuxing Zhang

TRAF2- and NCK-interacting kinase (TNIK) represents one of the crucial targets for Wnt-activated colorectal cancer. In this study, we curated two datasets and conducted a comprehensive modeling study to explore novel TNIK inhibitors with desirable biopharmaceutical properties. With Dataset I, we derived Comparative Molecular Similarity Indices Analysis (CoMSIA) and variable-selection k-nearest ...

2014
Huiding Xie Kaixiong Qiu Xiaoguang Xie

Aromatase inhibitors are the most important targets in treatment of estrogen-dependent cancers. In order to search for potent steroidal aromatase inhibitors (SAIs) with lower side effects and overcome cellular resistance, comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) were performed on a series of SAIs to build 3D QSAR models. The rel...

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