*3.3. Molecular Docking*

The prepared files of the receptor and ligand structures were utilized for docking study using the InstaDock software [41]. InstaDock was used to calculate binding free energy between the protein–ligand complex by employing the AutoDock Vina [42] scoring function. The grid box for docking search was set blindly to facilitate free moving and searching on HSA by HpzA. The grid coordinates were summarized as 86 Å × 62 Å × 76 Å, centralized at 25.53, 9.51, and 20.27 for X, Y, and Z, respectively. The spacing of 1 Å was utilized in the docking box with default parameters. The docking result was saved in a separate directory for further analysis of the protein–ligand complex. The negative decimal

logarithms of the inhibition constant as pKi and ligand efficiency were also estimated from the docking result through the inbuilt program of InstaDock.
