Discovery of natural estrogen receptor modulators with structure-based virtual screening

Xianwen Cao; Jing Jiang; Shoude Zhang; Lili Zhu; Juan Zou; Yanyan Diao; Weilie Xiao; Lei Shan; Handong Sun; Weidong Zhang; Jin Huang; Honglin Li

doi:10.1016/j.bmcl.2013.03.105

Discovery of natural estrogen receptor modulators with structure-based virtual screening

Xianwen Cao
, Jing Jiang
, Shoude Zhang
, Lili Zhu
, Juan Zou
, Yanyan Diao
, Weilie Xiao
, Lei Shan
, Handong Sun
, Weidong Zhang^*
, Jin Huang
, Honglin Li

^*此作品的通讯作者

East China University of Science and Technology
Shanghai Jiao Tong University
CAS - Kunming Institute of Botany
Naval Medical University

科研成果: 期刊稿件 › 文章 › 同行评审

26 引用（Scopus）

摘要

Eleven compounds were identified as estrogen receptor modulators from an in-house natural product database (NPD) by structure-based virtual screening for ERα and ERβ. 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 μM for ERα and ERβ, respectively. Moreover, the types of modulation and subtype selectivity were also investigated through molecular docking simulation.

源语言	英语
页（从-至）	3329-3333
页数	5
期刊	Bioorganic and Medicinal Chemistry Letters
卷	23
期	11
DOI	https://doi.org/10.1016/j.bmcl.2013.03.105
出版状态	已出版 - 1 6月 2013
已对外发布	是

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title = "Discovery of natural estrogen receptor modulators with structure-based virtual screening",

abstract = "Eleven compounds were identified as estrogen receptor modulators from an in-house natural product database (NPD) by structure-based virtual screening for ERα and ERβ. 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 μM for ERα and ERβ, respectively. Moreover, the types of modulation and subtype selectivity were also investigated through molecular docking simulation.",

keywords = "Estrogen receptor, Molecular docking, Natural product, Virtual screening",

author = "Xianwen Cao and Jing Jiang and Shoude Zhang and Lili Zhu and Juan Zou and Yanyan Diao and Weilie Xiao and Lei Shan and Handong Sun and Weidong Zhang and Jin Huang and Honglin Li",

year = "2013",

month = jun,

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doi = "10.1016/j.bmcl.2013.03.105",

language = "英语",

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AU - Cao, Xianwen

AU - Jiang, Jing

AU - Zhang, Shoude

AU - Zhu, Lili

AU - Zou, Juan

AU - Diao, Yanyan

AU - Xiao, Weilie

AU - Shan, Lei

AU - Sun, Handong

AU - Zhang, Weidong

AU - Huang, Jin

AU - Li, Honglin

PY - 2013/6/1

Y1 - 2013/6/1

N2 - Eleven compounds were identified as estrogen receptor modulators from an in-house natural product database (NPD) by structure-based virtual screening for ERα and ERβ. 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 μM for ERα and ERβ, respectively. Moreover, the types of modulation and subtype selectivity were also investigated through molecular docking simulation.

AB - Eleven compounds were identified as estrogen receptor modulators from an in-house natural product database (NPD) by structure-based virtual screening for ERα and ERβ. 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 μM for ERα and ERβ, respectively. Moreover, the types of modulation and subtype selectivity were also investigated through molecular docking simulation.

KW - Estrogen receptor

KW - Molecular docking

KW - Natural product

KW - Virtual screening

UR - https://www.scopus.com/pages/publications/84877583263

U2 - 10.1016/j.bmcl.2013.03.105

DO - 10.1016/j.bmcl.2013.03.105

M3 - 文章

C2 - 23608764

AN - SCOPUS:84877583263

SN - 0960-894X

VL - 23

SP - 3329

EP - 3333

JO - Bioorganic and Medicinal Chemistry Letters

JF - Bioorganic and Medicinal Chemistry Letters

IS - 11

ER -

Discovery of natural estrogen receptor modulators with structure-based virtual screening

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