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

Flavonoids are endocrine disrupting compounds that occur ubiquitously in foods of plant origin. The Three-Dimensional Quanti-tative 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 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.