3D-QSAR analysis of 2,4,5-and 2,3,4,5-substituted imidazoles as potent and nontoxic modulators of P-glycoprotein mediated MDR

被引：21

作者：

Kim, KH ^{[1
]}

机构：

[1] Abbott Labs, Dept Biol Struct, Abbott Pk, IL 60064 USA

来源：

BIOORGANIC & MEDICINAL CHEMISTRY | 2001年 / 9卷 / 06期

关键词：

D O I：

10.1016/S0968-0896(01)00040-2

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

3D-Quantitative structure-activity relationships of 2,4,5- and 2,3,4,5-substituted imidazoles as a novel class of potent and nontoxic modulators of Pgp mediated MDR were investigated using CoMFA and COMSIA approaches. The best CoMFA model obtained from 46 imidazole analogues is a two-component model with the following statistics. R-cv(2), = 0.643, RMSEcv = 0.360 for the cross-validation, and R-2 = 0.767, RMSE = 0.290 for the fitted. The best COMSIA model obtained is also a two-component model with the following statistics. R-cv(2)=0.619, RMSEcv=0.372 for the cross-validation, and R-2=0.765, RMSE=0.292 for the fitted. (C) 2001 Elsevier Science Ltd. All rights reserved.

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页码：1517 / 1523

页数：7

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