Three-dimensional quantitative structure activity relationship of flavonoids and estrogen receptor based on docking

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 (ERα), 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.