Molecular Docking Analysis (AutoDock Vina)

The molecular docking studies were carried out using AutoDockTools (ADT), which is a free graphic user interface (GUI) for the AutoDockVina program.23 AutoDockVina with standard protocol was used to dock the compounds (1–4) against the active site of protein (PDB ID: 6F86 and 2UV0).15,22,23 The grid box was constructed using 58, 58, and 40, pointing in x, y, and z directions, respectively, with a grid point spacing of 0.375 Å. The center grid box is of 14.527 Å, 56.689 Å and −5.122 Å. Nine different conformations were generated for each ligand scored using AutoDockVina scoring functions (Supplementary materials [Tables 1–8]) and ranked according to their binding energies (Supplementary materials). AutoDock Tools and PyMOL were used for the post-docking analyses. The conformations with the most favourable (least) free binding energy were selected for analysing the interactions between the target receptor and ligands by PyMOL.