Molecular Docking Analysis of Puerarin

Using the chemical‐protein binding method, the pivotal targets were screened out and identified for puerarin‐based molecular docking analysis. After searching for specific proteins through the PDB database, 5R84 protein was selected to dock with the puerarin compound. The ChemBio3D Draw in Chem Bio Office 2010 software was used to conduct the three‐dimensional structure of puerarin before docking the molecular structures using AutoDock Vina software. The rationality of the docking parameter setting was assessed according to the root‐mean‐square deviation (RMSD) of the ligand molecule. The RMSD ≤ 4 Å was the threshold for the conformation of the ligand molecule.²⁶, ²⁷