Three-Dimensional Quantitative Structure-Activity Relationships of flavonoids and estrogen receptors based on docking

• 来源期刊: 科学通报(英文版)
• 学科: 工学
• 关键词: 三维定量构效关系 雌激素受体α 类黄酮 对接 CoMFA 氨基酸残基 交叉验证 基础
• 年，卷（期）: 2010,（15）
• 所属期刊栏目: ARTICLES
• 页码范围: 1488-1494
• 页数: 7页
• 分类号: TQ450.11 Q579.13
• 语种: 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 (ERα),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 validatio...