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].