To investigate the stability of the lead compounds to the target receptor, four compounds with the highest binding affinity and promising pharmacokinetic properties were subjected to molecular dynamics simulation for 100 nanoseconds (ns). The Schrödinger suite's Desmond program was used to adopt energy-minimized receptor-ligand complexes, and the explicit solvent system was employed to set up the molecular dynamics model (Shaw Research). The selected model was created in a periodic box called a transferable intermolecular potential-4 point (TIP4P), which permits a 10Å buffer region equidistance between protein atoms and box sides (Jorgensen et al.).