Molecular Docking and Validation of Methicillin Resistant Staphylococcus aureus Targets against Geninthiocin

Abstract

Antibiotic resistance has been a serious public health concern in recent years. Methicillin resistant “Staphylococcus aureus” (MRSA) is a superbug that causes life threatening infections of Humanity which is difficult to treat. Geninthiocin is a macrocyclic thiopeptide with a 35-membered core moiety, which was isolated from marine streptomyces sp. ICN19, which has proven potent activity against MRSA.  Five target proteins PDB ID: 4YMX, 3ZDS, 3QLB, 4IEN and 1DXL were identified from MRSA for their presumptive action for Geninthiocin. In this study, we used molecular docking and molecular dynamic simulation, in order to validate Geninthiocin’s potential target protein.  Target proteins were subjected to ligand-protein docking studies. Based on their docking scores and Hydrogen bonding interactions, two possible proteins 4YMX and 3ZDS were further subjected to simulation strategies to validate the protein-drug interaction. Out of which, homogentisate1,2 dioxygenase turned out to be a possible drug target for Geninthiocin. The compound Geninthiocin could be developed as a potential inhibitor against the target protein homogentisate1,2-dioxygenase for exhibiting an effective antimicrobial activity.