期刊
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
卷 45, 期 8, 页码 3413-3419出版社
ELSEVIER FRANCE-EDITIONS SCIENTIFIQUES MEDICALES ELSEVIER
DOI: 10.1016/j.ejmech.2010.04.030
关键词
3D-QSAR; AIDS; HIV-1 integrase inhibitor; CoMFA; CoMSIA
资金
- National Natural Science Foundation of P.R. China [90912003, 60773108, 90812001]
A series of quionolone caroxylic acid derivatives inhibitors of HIV-1 integrase were subjected to three-dimensional quantitative structure activity relationship (3D-QSAR) studies using the comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) approaches. The CoMFA model includes steric and electrostatic fields for the training set with the cross-validated q(2) value of 0.67 and the non-cross-validated r(2) value of 0.98. The cross-validated q(2) value of CoMSIA Model is 0.76 and the non-cross-validated r(2) value is 0.99. From the cross-validated results, it can be seen that the CoMSIA model has a better predictive ability than CoMFA model. Based on the above results, the CoMFA and CoMSIA analyses can be used in the design of more potent HIV-1 integrase inhibitors. (C) 2010 Elsevier Masson SAS. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据