Discovery of Potent Ligands for Estrogen Receptor Beta by Structure-based Virtual Screening

Overview

Journal J Med Chem

Publisher American Chemical Society

Specialty Chemistry

Date 2010 Jun 18

PMID 20553023

Citations 16

Authors

Jie Shen

Chengfang Tan

Yanyan Zhang

Xi Li

Weihua Li

Jin Huang

Xu Shen

Yun Tang

Affiliations

Soon will be listed here.

Abstract

With virtual screening based on a structure optimized through molecular dynamics (MD) and bioassays, 18 potent ligands of estrogen receptor (ER) beta were discovered from 70 purchased compounds here. Among them, dual profile was observed in two ligands (1a and 1b), as agonists for ERbeta and antagonists for ERalpha, and they might serve as lead compounds for selective ER modulators. The results also suggest that structures optimized through MD are applicable to lead discovery.

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