3D-QSAR studies on natural acetylcholinesterase inhibitors of Sarcococca saligna by comparative molecular field analysis (CoMFA)

被引：33

作者：

ul-Haq, Z ^{[1
]}

Wellenzohn, B

Tonmunphean, S

Khalid, A

Choudhary, MI

Rode, BM

机构：

[1] Univ Innsbruck, Inst Gen Inorgan & Theoret Chem, Dept Theoret Chem, Innrain 52A, A-6020 Innsbruck, Austria

[2] Chulalongkorn Univ, Fac Sci, Dept Chem, Bangkok 10330, Thailand

[3] Univ Karachi, HEJ Res Inst Chem, Karachi 75270, Pakistan

来源：

BIOORGANIC & MEDICINAL CHEMISTRY LETTERS | 2003年 / 13卷 / 24期

关键词：

D O I：

10.1016/j.bmcl.2003.09.034

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

We have derived a comprehensive structure-activity relationship (SAR) picture for a new series of natural acetylcholinesterase inhibitors isolated from Sarcococca saligna. A set of 32 previously isolated and tested pregnane-type steroidal alkaloids inhibitors were investigated with respect to their IC50 values (pIC(50)) against the AChE enzyme in order to derive CoMFA models using atom-based alignment. A highly significant CoMFA model was obtained with r(2) value of 0.974. The q(2) (cross validation r(2)) value also confirms the statistical significance of our model. (C) 2003 Elsevier Ltd. All rights reserved.

引用

页码：4375 / 4380

页数：6

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