文献类型：期刊文献

英文题名：Discovery of Potent Ligands for Estrogen Receptor β by Structure-Based Virtual Screening

作者：Shen, Jie[1];Tan, Chengfang[1];Zhang, Yanyan[1];Li, Xi[1];Li, Weihua[1];Huang, Jin[1];Shen, Xu[1,2];Tang, Yun[1,2]

机构：[1]E China Univ Sci & Technol, Dept Pharmaceut Sci, Sch Pharm, Shanghai 200237, Peoples R China;[2]Chinese Acad Sci, Shanghai Inst Mat Med, State Key Lab Drug Res, Shanghai 201203, Peoples R China

年份：2010

卷号：53

期号：14

起止页码：5361

外文期刊名：JOURNAL OF MEDICINAL CHEMISTRY

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000279787200027)】；

基金：This work was supported by the Program for New Century Excellent Talents in University (Grant NCET-08-0774), the 111 Project (Grant B07023), the National S&T Major Project of China (Grant 2009ZX09501-001), the National Natural Science Foundation of China (Grant 90813005), the 863 Hi-Tech Program of China (Grant 2007AA02Z147), the Shanghai Committee of Science and Technology (Grant 08JC1407800), the Innovation Program of Shanghai Municipal Education Commission (Grant 10ZZ41), and the State Key Laboratory of Drug Research.

语种：英文

摘要：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 ER beta and antagonists for ER alpha, 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.