Discovery of Potent Ligands for Estrogen Receptor beta by Structure-Based Virtual Screening

doi:10.1021/jm100369g

CORC > 上海药物研究所 > 中国科学院上海药物研究所 > 药理学第三研究室

	Discovery of Potent Ligands for Estrogen Receptor beta by Structure-Based Virtual Screening
	Shen, Jie 1; Tan, Chengfang 1; Zhang, Yanyan 1; Li, Xi 1; Li, Weihua 1; Huang, Jin 1; Shen, Xu1,2 ; Tang, Yun 1,2
刊名	JOURNAL OF MEDICINAL CHEMISTRY
	2010-07-22
卷号	53 期号:14 页码:5361-5365
ISSN号	0022-2623
DOI	10.1021/jm100369g
文献子类	Article
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.
资助项目	New Century Excellent Talents in University[NCET-08-0774] ; 111 Project[B07023] ; National S&T Major Project of China[2009ZX09501-001] ; National Natural Science Foundation of China[90813005] ; 863 Hi-Tech Program of China[2007AA02Z147] ; Shanghai Committee of Science and Technology[08JC1407800] ; Innovation Program of Shanghai Municipal Education Commission[10ZZ41] ; State Key Laboratory of Drug Research[00000000]
WOS关键词	STRUCTURE-BASED DESIGN ; SELECTIVE LIGANDS ; BREAST-CANCER ; ANIMAL-MODELS ; DERIVATIVES ; MODULATORS ; INSIGHTS ; AGONIST ; ALPHA
WOS研究方向	Pharmacology & Pharmacy
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000279787200027
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/278827]
专题	药理学第三研究室中科院受体结构与功能重点实验室新药研究国家重点实验室
通讯作者	Huang, Jin
作者单位	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
推荐引用方式 GB/T 7714	Shen, Jie,Tan, Chengfang,Zhang, Yanyan,et al. Discovery of Potent Ligands for Estrogen Receptor beta by Structure-Based Virtual Screening[J]. JOURNAL OF MEDICINAL CHEMISTRY,2010,53(14):5361-5365.
APA	Shen, Jie.,Tan, Chengfang.,Zhang, Yanyan.,Li, Xi.,Li, Weihua.,...&Tang, Yun.(2010).Discovery of Potent Ligands for Estrogen Receptor beta by Structure-Based Virtual Screening.JOURNAL OF MEDICINAL CHEMISTRY,53(14),5361-5365.
MLA	Shen, Jie,et al."Discovery of Potent Ligands for Estrogen Receptor beta by Structure-Based Virtual Screening".JOURNAL OF MEDICINAL CHEMISTRY 53.14(2010):5361-5365.