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题名: Discovery of natural estrogen receptor modulators with structure-based virtual screening
作者: Cao, Xianwen1; Jiang, Jing1; Zhang, Shoude1, 2; Zhu, Lili1; Zou, Juan3; Diao, Yanyan1; Xiao, Weilie3; Shan, Lei4; null(孙汉董)3; Zhang, Weidong2, 4; Huang, Jin1; Li, Honglin1
刊名: BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
关键词: Molecular docking ; Natural product ; Estrogen receptor ; Virtual screening
英文摘要: Eleven compounds were identified as estrogen receptor modulators from an in-house natural product database (NPD) by structure-based virtual screening for ER alpha and ER beta. Among them, 3 compounds were confirmed as ER agonists and 8 compounds were confirmed as ER antagonists by yeast two-hybrid (Y2H) assay, with EC50 values ranging from several micromolar to 100 micromolar. In this study, a novel series of cycloartane triterpenoids isolated from Schisandra glaucescens Diels was found to have ER antagonistic effect, the most potent antagonist of which exhibited activity with EC50 value of 2.55 and 4.68 mu M for ERa and ERb, respectively. Moreover, the types of modulation and subtype selectivity were also investigated through molecular docking simulation. (C) 2013 Elsevier Ltd. All rights reserved.
出版日期: 2013-06-01
卷号: 23, 期号:11, 页码:3329-3333
语种: 英语
收录类别: SCI
学科分类: Chemistry, Medicinal; Chemistry, Organic
ISSN号: 0960-894X
Citation statistics:
内容类型: 期刊论文
URI标识: http://ir.kib.ac.cn/handle/151853/16585
Appears in Collections:植物化学与西部植物资源持续利用国家重点实验室_期刊论文

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作者单位: 1.E China Univ Sci & Technol, Shanghai Key Lab New Drug Design, Sch Pharm, State Key Lab Bioreactor Engn, Shanghai 200237, Peoples R China
2.Shanghai Jiao Tong Univ, Sch Pharm, Shanghai 200240, Peoples R China
3.Chinese Acad Sci, Kunming Inst Bot, State Key Lab Phytochem & Plant Resources West, Kunming 650201, Yunnan, Peoples R China
4.Second Mil Med Univ, Sch Pharm, Dept Phytochem, Shanghai 200433, Peoples R China

Recommended Citation:
Cao, Xianwen; Jiang, Jing; Zhang, Shoude; Zhu, Lili; Zou, Juan; Diao, Yanyan; Xiao, Weilie; Shan, Lei; Sun, Handong; Zhang, Weidong; Huang, Jin; Li, Honglin.Discovery of natural estrogen receptor modulators with structure-based virtual screening,BIOORGANIC & MEDICINAL CHEMISTRY LETTERS,2013,23(11):3329-3333
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