For grid-based molecular docking binding pockets were identified using a co-crystallized ligand, and the grid box for each protein was specified. The two grid docking simulations were performed, with and without water molecules at the binding site, which followed a wellestablished protocol by . After molecular docking, the complex with the highest binding affinity was subjected to a Relaxed Complex Scheme (RCS) to accommodate protein flexibility. A molecular dynamics simulation was conducted, and a total of 20 snapshots were extracted at every 5 ns. These structures were prepared and subjected to molecular docking. Results were recorded and compared to single protein structures.