| Discovery of natural estrogen receptor modulators with structure-based virtual screening | |
Cao, Xianwen1; Jiang, Jing1; Zhang, Shoude1,2; Zhu, Lili1; Zou, Juan3; Diao, Yanyan1; Xiao, Weilie3; Shan, Lei4; Sun, Handong3 ; Zhang, Weidong2,4; Huang, Jin1; Li, Honglin1
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| Corresponding Author | Zhang, WD (reprint author), Shanghai Jiao Tong Univ, Sch Pharm, Shanghai 200240, Peoples R China. ; wdzhangy@hotmail.com ; huangjin@ecust.edu.cn ; hlli@ecust.edu.cn |
| 2013-06-01 | |
| Source Publication | BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
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| ISSN | 0960-894X |
| Volume | 23Issue:11Pages:3329-3333 |
| Abstract | 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. |
| Keyword | Molecular Docking Natural Product Estrogen Receptor Virtual Screening |
| Subject Area | Chemistry, Medicinal ; Chemistry, Organic |
| Indexed By | SCI |
| Language | 英语 |
| WOS ID | WOS:000318976100040 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.kib.ac.cn/handle/151853/16585 |
| Collection | 植物化学与西部植物资源持续利用国家重点实验室 |
| Affiliation | 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 GB/T 7714 | Cao, Xianwen,Jiang, Jing,Zhang, Shoude,et al. Discovery of natural estrogen receptor modulators with structure-based virtual screening[J]. BIOORGANIC & MEDICINAL CHEMISTRY LETTERS,2013,23(11):3329-3333. |
| APA | Cao, Xianwen.,Jiang, Jing.,Zhang, Shoude.,Zhu, Lili.,Zou, Juan.,...&Li, Honglin.(2013).Discovery of natural estrogen receptor modulators with structure-based virtual screening.BIOORGANIC & MEDICINAL CHEMISTRY LETTERS,23(11),3329-3333. |
| MLA | Cao, Xianwen,et al."Discovery of natural estrogen receptor modulators with structure-based virtual screening".BIOORGANIC & MEDICINAL CHEMISTRY LETTERS 23.11(2013):3329-3333. |
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