AutoDock Vina was used to dock CHEMBL ligands into binding pocket of neuraminidase whose 3D structure in complex with Zanamivir was obtained from the protein data bank with PDB ID 4B7Q. The docking empirical parameters were modified to improve docking accuracy according to our previous study 35 . The force field parameters from AutoDockTools were used to prepare the protein and ligands for docking. The chemicalize webserver, a tool of ChemAxon, was utilized to predict the ligand protonation states. The center of docking grid was chosen as the center of mass of Zanamivir and the size of the grid as 24 𝑥 24 𝑥 24 Å 3 . The docking poses with lowest docking energy were selected for subsequent MD simulations.