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Methicillin Resisistant Staphylococcus aureus (MRSA) infection is one of the most prevalent infection among the bacterial infections in animals as well as humans and are resistant to most of the potential antibiotics. The existing drugs are not sufficient to control and cure the infection. Panton Valentine Leukocidin (PVL), a β-pore forming cytotoxin, of prophage origin
that helps MRSA to obtain the nutrient from host cell by oozing out the cell contents, increases its virulence. It targets phagocytes,
especially polymorphonuclear neutrophils (PMNs), and also causes necrotising pneumonia. In silico docking provide a platform to study the interaction between the antimicrobial compounds and PVL. But no 3D molecular structure is available for PVL so far. Considering the above, the present study is focused to model a template for the protein and to find out the potential inhibitor for the PVL by interacting the available antibacterial compounds with the predicted active sites. We obtained γ-hemolysin as the template for PVL with 90% querry coverage and 77% identity through BLAST. The active sites are predicted by Q-Site Finder and are docked with existing antibacterial compounds using ArgusLab. Based on docking energy and hydrogen bond interaction, diathymosulfone, myrophine, andrimid, beclobrate and probucol are identified as best antibacterial compounds to be used as
drugs against PVL containing MRSA.
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