QSAR models for binding of estrogenic compounds to estrogen receptor alpha and beta subtypes

被引：133

作者：

Tong, WD

Perkins, R

Xing, L

Welsh, WJ

Sheehan, DM

机构：

[1] UNIV MISSOURI, DEPT CHEM, ST LOUIS, MO 63121 USA

[2] US FDA, NATL CTR TOXICOL RES, JEFFERSON, AR 72079 USA

来源：

ENDOCRINOLOGY | 1997年 / 138卷 / 09期

关键词：

D O I：

10.1210/en.138.9.4022

中图分类号：

R5 [内科学];

学科分类号：

1002 ; 100201 ;

摘要：

We have developed Quantitative Structure-Activity Relationship (QSAR) models based on Comparative Molecular Field Analysis (CoMFA) for 31 estrogenic chemicals whose relative binding affinity (RBA) is available for both ER-alpha and ER-beta. The models demonstrated a significant correlation (r(2)>0.95) between the CoMFA-calculated steric/electrostatic fields and corresponding RBA data and a good predictive capability (q(2)>0.6) based on cross-validation. The CoMFA models and contour plots obtained for ER-alpha and ER-beta suggest a close similarity between the receptors in terms of mode of binding and provide a rational basis for ligand selectivity.

引用

收藏

页码：4022 / 4025

页数：4

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