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

Abstract：

: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(2)(cv)=0.643, RMSE(cv)=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(2)(cv)=0.619, RMSE(cv)=0.372 for the cross-validation, and R(2)=0.765, RMSE=0.292 for the fitted.

journal_name

Bioorg Med Chem

journal_title

Bioorganic & medicinal chemistry

authors

Kim KH

doi

10.1016/s0968-0896(01)00040-2

subject

Has Abstract

pub_date

2001-06-01 00:00:00

pages

1517-23

issue

6

eissn

0968-0896

issn

1464-3391

pii

S0968089601000402

journal_volume

9

pub_type

杂志文章

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