2.5. Molecular Docking Verification

The binding activities were verified by molecular docking to illustrate the relationship between the key active compounds and the proteins of targets. According to Cytoscape-hubba and related literatures, the genes of targets closely related to PCOS were selected, and the corresponding proteins were obtained in Protein Data Bank (PDB) (http://www.rcsb.org/pdb/home/home.do) [21]. The selected proteins were corresponded to the UniProt number of the intersecting targets of RC and PCOS. Then the crystal structures of screened targets were embellished by the SYBYL-X (version 2.1.1) software; removing the ligands, adding hydrogen, removing water, optimizing, and patching amino acids were involved. Then the Surflex-Dock module was used for molecular docking. The total score was used as the standard for evaluation of docking results. The binding activities become stronger as the total score increases.