Molecular docking and 3D-QSAR on 2-(oxalylamino) benzoic acid and its analogues as protein tyrosine phosphatase 1B inhibitors

被引：21
|
作者：
Zhou, M [1 ]
Ji, MJ [1 ]
机构：
[1] Grad Univ Chinese Acad Sci, Coll Chem & Chem Engn, Beijing 100049, Peoples R China
来源：
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS | 2005年 / 15卷 / 24期
基金：
中国国家自然科学基金;
关键词：
protein tyrosine phosphatase; molecular docking; 3D-QSAR; CoMFA;
D O I：
10.1016/j.bmcl.2005.08.078
中图分类号：
R914 [药物化学];
学科分类号：
100701 ;
摘要：
In this paper, molecular docking technique was used to investigate the binding conformation of twelve 2-(oxalylamino) benzoic acid (OBA) inhibitors in the active site of PTP1B. The predicted binding affinities are linearly correlated to the experimental values (r(2) = 0.859). Furthermore, comparative molecular field analysis (CoMFA) was conducted based on the binding conformation predicted by molecular docking. The predicted CoMFA model has satisfactory statistical significance and good actual predicted power. The information from molecular docking and CoMFA may give us some valuable hints to the optimization of lead compounds. (c) 2005 Elsevier Ltd. All rights reserved.
引用
收藏
页码：5521 / 5525
页数：5
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