Molecular Dynamic Simulation and Molecular Docking Studies for the Four Sulfathiazole Derivatives with Methicillin-Resistant Staphylococcus Aureus Protein

Abstract

Four synthesized sulfathiazole derivatives were taken for virtual screening against the Methicillin-Resistant Staphylococcus Aureus (MRSA) protein. The structures of various sulfathiazole derivatives and MRSA proteins were optimised using density functional theory. The MRSA protein ligands complexes were subjected to molecular docking, the results revealed good docking scores of the sulfathiazole derivatives in the range of -7.50-8.16 kcal/mol. Furthermore, stability associated with these MRSA protein-ligand complexes was tested with molecular dynamic simulation. The present study suggests that these sulfathiazole derivatives may be employed as potential lead compounds for novel therapeutic discoveries.