نتایج جستجو برای: comfa

تعداد نتایج: 358  

Journal: :Journal of biomedical research & environmental sciences 2021

The Three-Dimensional Quantitative Structure-Activity Relationship (3D QSAR) models now have a wide range of applications; however, new methodologies are required due to the complexity in understanding their results. This research presents generalized version quantum similarity field and chemical reactivity descriptors within density functional theory framework. By taking reference compounds, t...

2011
Meng-Qi Zhang Xiao-Le Zhang Yan Li Wen-Jia Fan Yong-Hua Wang Ming Hao Shu-Wei Zhang Chun-Zhi Ai

MGluR2 is G protein-coupled receptor that is targeted for diseases like anxiety, depression, Parkinson's disease and schizophrenia. Herein, we report the three-dimensional quantitative structure-activity relationship (3D-QSAR) studies of a series of 1,3-dihydrobenzo[ b][1,4]diazepin-2-one derivatives as mGluR2 antagonists. Two series of models using two different activities of the antagonists a...

2011
Chuiwen Qian Junxia Zheng Gaokeng Xiao Jialiang Guo Zhaoqi Yang Li Huang Wei Chao Longyi Rao Pinghua Sun

Selective S1P(1) receptor agonists have therapeutic potential to treat a variety of immune-mediated diseases. A series of 2-imino-thiazolidin-4-one derivatives displaying potent S1P(1) receptor agonistic activity were selected to establish 3D-QSAR models using CoMFA and CoMSIA methods. Internal and external cross-validation techniques were investigated as well as some measures including region ...

Journal: :Journal of medicinal chemistry 2002
Xaioqin Huang Liaosa Xu Xiaomin Luo Kangnian Fan Ruyun Ji Gang Pei Kaixian Chen Hualiang Jiang

The Lamarckian genetic algorithm of AutoDock 3.0 has been used to dock 27 3(S)-amino-2(S)-hydroxyl-4-phenylbutanoic acids (AHPBAs) into the active site of HIV-1 protease (HIVPR). The binding mode was demonstrated in the aspects of the inhibitor's conformation, subsite interaction, and hydrogen bonding. The data of geometrical parameters (tau(1), tau(2), and tau(3) listed in Table 2) and root me...

Journal: :Molecules 2018
Ling-Yun Zhou Jia-Le Peng Jun-Ming Wang Yuan-Yuan Geng Zhi-Li Zuo Yan Hua

Polygala plants contain a large number of xanthones with good physiological activities. In our previous work, 18 xanthones were isolated from Polygala crotalarioides. Extented study of the chemical composition of the other species Polygala sibirica led to the separation of two new xanthones-3-hydroxy-1,2,6,7,8-pentamethoxy xanthone (A) and 6-O-β-d-glucopyranosyl-1,7-dimethoxy xanthone (C)-toget...

Journal: :Acta pharmaceutica 2006
Devendra Sharad Puntambekar Rajani Giridhar Mange Ram Yadav

Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity Indices Analysis (CoMSIA) were performed on a series of 5-aryl-2,2-dialkyl-4-phenyl-3(2H)-furanone derivatives, as selective cyclooxygenase-2 (COX-2) inhibitors. Ligand molecular superimposition on the template structure was performed by the atom/shape based root mean square fit and database alignment methods. Rem...

Journal: :Journal of chemical information and computer sciences 2001
Lili Zhu Tingjun Hou Lirong Chen Xiaojie Xu

In an effort to develop a quantitative ligand-binding model for the receptor tyrosine kinases, a pharmacophore search was first used to identify structural features that are common in two novel sets of 12 molecules of the 3-substituted indolin-2-ones and 19 compounds of the benzylidene malononitriles with low-to-high affinity for HER2, a kind of receptor tyrosine kinase. The common pharmacophor...

Journal: :Journal of the Chosun Natural Science 2016

Journal: :Journal of chemical information and computer sciences 1996
A. E. Medvedev Alexis S. Ivanov A. V. Veselovsky Vladlen S. Skvortsov Alexander I. Archakov

The quantitative structure-activity relationship (QSAR) analysis with comparative molecular field analysis (CoMFA) of indole derivatives-monoamine oxidase (MAO) inhibitors were done. The pharmacophore model included four features: two hydrophobic rings, one donor atom, and one acceptor site. The predictive values (cross-validated r2) of QSAR analysis for the inhibition of MAO-A and MAO-B were 0...

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