Three-dimensional quantitative structure activity relationship of flavonoids and estrogen receptor based on docking
文献类型：期刊论文
| 作者 | Wu Yang1; Wang Yong2; Zhang Aiqian1; Yu Hongxia1; Wang Liansheng1 |
| 刊名 | Chinese Science Bulletin
 |
| 出版日期 | 2010 |
| 卷号 | 55期号:2页码:132-139 |
| 关键词 | (3D-QSAR) (CoMFA) (CoMSIA) flavonoids ligand-receptor docking three-dimensional quantitative structure activity relationship(3D-QSAR) comparative molecular field analysis(CoMFA) molecular similarity index analysis(CoMSIA) |
| ISSN号 | 0023-074X |
| DOI | 10.1360/972009-858 |
| 其他题名 | 黄酮类化合物与雌激素受体作用的三维定量构效关系 |
| 文献子类 | Article |
| 英文摘要 | Flavonoids are endocrine disrupting compounds that occur ubiquitously in foods of plant origin. The 3D-QSAR model based on ligand-receptor docking is established between 20 flavonoids and estrogen receptor alpha(ERalpha), which may provide further theoretical basis for researching relationship between flavones and estrogen. Comparative molecular field analysis(CoMFA) was employed and the best result of cross-validation and non cross validation were 0.845 and 0.988, respectively. Correspondingly, molecular similarity index analysis(CoMSIA) was employed and the result of cross-validation and non cross validation were 0.670 and 0.990, respectively. The CoMFA/CoMSIA and docking results revealed the structural features for estrogen activity and key amino acid residues in binding pocket, and provided an insight into the interaction between the ligands and these amino acid results |
| 资助项目 | 国家高技术研究发展计划[00000000] ; 国家自然科学基金重点项目[00000000] |
| WOS研究方向 | Science & Technology - Other Topics (provided by Clarivate Analytics) |
| 语种 | 中文 |
| CSCD记录号 | CSCD:4068236 |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/267961]  |
| 专题 | 中国科学院上海药物研究所 |
| 作者单位 | 1.School of Environment, The State Key Laboratory of Pollution Control and Resources Reuse, Nanjing University, Nanjing, Jiangsu 210093, China.; 2.Shanghai Institute of Material Medical, Shanghai 201203, China. |
| 推荐引用方式 GB/T 7714 | Wu Yang,Wang Yong,Zhang Aiqian,et al. Three-dimensional quantitative structure activity relationship of flavonoids and estrogen receptor based on docking[J]. Chinese Science Bulletin,2010,55(2):132-139. |
| APA | Wu Yang,Wang Yong,Zhang Aiqian,Yu Hongxia,&Wang Liansheng.(2010).Three-dimensional quantitative structure activity relationship of flavonoids and estrogen receptor based on docking.Chinese Science Bulletin,55(2),132-139. |
| MLA | Wu Yang,et al."Three-dimensional quantitative structure activity relationship of flavonoids and estrogen receptor based on docking".Chinese Science Bulletin 55.2(2010):132-139. |
入库方式： OAI收割
来源：上海药物研究所
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