2.4 Molecular docking analysis
Using chemical-protein binding method, the core targets were screened out and identified for puerarin-based molecular docking analysis. After searching specific proteins through the PDB database, 5UGC, 6OOY ligands were selected to dock with the puerarin compound. The ChemBio3D Draw in Chem Bio Office 2010 software was used to conduct three-dimensional structure of puerarin before docking the molecular structures following MGLTools in Autodock Vina software. The rationality of the docking parameter setting was assessed according to the root mean square deviation (RMSD) of the ligand molecule. And the RMSD ≤ 4 Å was the threshold for the conformation of the ligand molecule [26-27].