THE POTENTIAL AGAINST METHICILLIN-RESISTANT STAPHYLOCOCCUS AUREUS OF JATROPHONE FROM JATROPHA PODAGRICA THROUGH MOLECULAR DYNAMIC INTERACTION WITH PENICILLIN-BINDING PROTEIN 2A: INSIGHTS FROM COMPUTATIONAL CHEMISTRY ANALYSIS

Abstract

Jatropha podagrica Hook (Bottle tree) demonstrates antimicrobial activity against various bacteria, particularly strains of the ESKAPEE pathogens, though the mechanisms underlying compounds of the plant remain unclear. This research employs molecular docking and dynamics simulations to investigate the interaction between Jatrophone, a compound derived from this plant, and Penicillin-binding Protein 2a, a protein found in Methicillin-resistant Staphylococcus aureus. Analysis based on Root Mean Square Deviation and Root Mean Square Fluctuation indicated that Jatrophone bound strongly to the active site of Penicillin-binding Protein 2a, involving several key residues such as LYS644, ASP654, ILE648, SER581, and GLU583. The protein-ligand complex was highly stable, with Jatrophone displaying flexibility that enabled it to effectively fit into the binding pocket of the protein pocket, especially with residues crucial to β-lactam resistance. These findings highlight Jatrophone as a promising candidate for developing novel anti-methicillin-resistant Staphylococcus aureus therapies, offering a strong basis for further optimization and experimental validation.