Antibacterial property of marine Streptomyces derived 2-hydroxy benzoic acidscreening through In-Silico molecular docking studies with bacterial drugtarget proteins

摘要

The development of antimicrobial resistance has increased worldwide and there is urgent need for developing new antimicrobial drugs which will be safe, more potent and less toxic when compared to the existing antibiotics currently available in the market. Molecular Docking is an effective and competent tool for in Silico screening of bioactive compounds derived from natural sources. In this study the interaction of 2-hydroxy benzoic acid (2HBA) with the group of 7 bacterial drug target proteins was studied using AutoDock 4.2.1. The binding energy of the ligand (2HBA) with the receptor proteins selected was found to be between -3.95 Kcal/Mol to -5.96 Kcal/Mol. It showed the least binding energy of -5.96 Kcal/mol, inhibition constant of (Ki) 42.77 μM and formed 4 hydrogen bonds with the penicillin binding protein 1 (PBP1). The results of the docking study suggest that the antibacterial activity of 2HBA was due to its interaction with PBP1, a key protein involved in bacterial cell wall synthesis.