Discovery of Potent Ligands for Estrogen Receptor beta by Structure-Based Virtual Screening
文献类型：期刊论文
| 作者 | Shen, Jie1; Tan, Chengfang1; Zhang, Yanyan1; Li, Xi1; Li, Weihua1; Huang, Jin1; Shen, Xu1,2 ; Tang, Yun1,2
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| 刊名 | JOURNAL OF MEDICINAL CHEMISTRY
 |
| 出版日期 | 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. |
| WOS关键词 | STRUCTURE-BASED DESIGN ; SELECTIVE LIGANDS ; BREAST-CANCER ; ANIMAL-MODELS ; DERIVATIVES ; MODULATORS ; INSIGHTS ; AGONIST ; ALPHA |
| 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研究方向 | Pharmacology & Pharmacy |
| 语种 | 英语 |
| WOS记录号 | WOS:000279787200027 |
| 出版者 | AMER CHEMICAL SOC |
| 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. |
入库方式： OAI收割
来源：上海药物研究所
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