IN SILICO INTERACTION ANALYSIS OF HERBAL BIOACTIVE MOLECULES WITH PENICILLIN BINDING PROTEIN IN STAPHYLOCOCCUS AUREUS
Objective: The present study involves the analysis of mecA gene mediated antibiotic resistance in Staphylococcus aureus and screening for potential ligands. Methods: Swab samples of patients with foot ulcers were collected from hospitals in and around Chennai. The samples were collected in sterile containers containing Enriched Thioglycollate broth transport media and transported to the laboratory within two hours of collection and processed. Results: The results indicate the interaction capacity of Rosmaric acid with Penicillin binding protein. The 2D interaction results indicate the information about non bonded interactions of ligand and receptor. Best interaction was obtained with Rosmaric acid with a score of 41.16 and 5 h bond interactions were obtained. The Molecular docking results indicates the interaction of the inhibitors to the antibiotic resistant proteins with a positive fitness. Conclusion: From the current study, molecular docking approach has proved to be an efficient method for the identification of novel lead compounds against b lactam resistant S. aureus from a broad spectrum of plant compounds and among the studied inhibitors rosmarinic acid was found to be a potent lead molecule.