Three-Dimensional Quantitative Structure-Activity Relationships of flavonoids and estrogen receptors based on docking
文献类型：期刊论文
| 作者 | Wu Yang2; Wang Yong1; Zhang AiQian2; Yu HongXia2; Wang LianSheng2 |
| 刊名 | CHINESE SCIENCE BULLETIN
 |
| 出版日期 | 2010-05 |
| 卷号 | 55期号:15页码:1488-1494 |
| 关键词 | flavonoids ligand-receptor docking Three-Dimensional Quantitative Structure Activity Relationship (3D-QSAR) comparative molecular field analysis (CoMFA) molecular similarity index analysis (CoMSIA) |
| ISSN号 | 1001-6538 |
| DOI | 10.1007/s11434-010-3048-0 |
| 文献子类 | Article |
| 英文摘要 | Flavonoids are endocrine disrupting compounds that occur ubiquitously in foods of plant origin. The Three-Dimensional Quantitative Structure-Activity Relationships (3D-QSAR) model based on ligand-receptor docking is established between 20 flavonoids and estrogen receptor alpha (ER alpha), which may provide further theoretical basis for research on the relationship between flavones and estrogen. Comparative molecular field analysis (CoMFA) was employed and the best results of cross-validation and non cross validation were 0.845 and 0.988, respectively. Correspondingly, molecular similarity index analysis (CoMSIA) was employed and the results of cross-validation and non cross validation were 0.670 and 0.990, respectively. The CoMFA/CoMSIA and docking results reveal the structural features for estrogen activity and key amino acid residues in binding pocket, and provide an insight into the interaction between the ligands and these amino acid residues. |
| WOS关键词 | MOLECULAR-FIELD ANALYSIS ; LIGAND-BINDING DOMAIN ; LARGE DIVERSE SET ; QSAR ; COMFA ; 3D-QSAR ; MODELS ; PREDICTION ; INHIBITORS ; DERIVATIVES |
| 资助项目 | National High Technology Research and Development Program of China[2006AA06Z424] ; National Natural Science Foundation of China[20737001] |
| WOS研究方向 | Science & Technology - Other Topics |
| 语种 | 英语 |
| WOS记录号 | WOS:000278704100005 |
| 出版者 | SCIENCE PRESS |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/278908]  |
| 专题 | 中国科学院上海药物研究所 |
| 通讯作者 | Yu HongXia |
| 作者单位 | 1.Shanghai Inst Mat Med, Shanghai 201203, Peoples R China 2.Nanjing Univ, Sch Environm, State Key Lab Pollut Control & Resources Reuse, Nanjing 210093, Peoples R China; |
| 推荐引用方式 GB/T 7714 | Wu Yang,Wang Yong,Zhang AiQian,et al. Three-Dimensional Quantitative Structure-Activity Relationships of flavonoids and estrogen receptors based on docking[J]. CHINESE SCIENCE BULLETIN,2010,55(15):1488-1494. |
| APA | Wu Yang,Wang Yong,Zhang AiQian,Yu HongXia,&Wang LianSheng.(2010).Three-Dimensional Quantitative Structure-Activity Relationships of flavonoids and estrogen receptors based on docking.CHINESE SCIENCE BULLETIN,55(15),1488-1494. |
| MLA | Wu Yang,et al."Three-Dimensional Quantitative Structure-Activity Relationships of flavonoids and estrogen receptors based on docking".CHINESE SCIENCE BULLETIN 55.15(2010):1488-1494. |
入库方式： OAI收割
来源：上海药物研究所
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