In Silico Molecular Docking of Plant-Derived Compounds Targeting PBP2a to Combat MRSA Antibiotic Resistance
Keywords:
Antibiotic resistance, Methicillin-Resistant Staphylococcus aureus (MRSA), Plant-based compounds, Curcumin, Quercetin, Molecular docking, In silico, Drug discoveryAbstract
Background: The escalating threat of antibiotic resistance, particularly in Methicillin-Resistant Staphylococcus aureus (MRSA), underscores the urgent need for novel therapeutic strategies. The PBP2a protein, encoded by the mecA gene, is a primary driver of MRSA resistance to beta-lactam antibiotics. This in silico study aims to identify plant-derived compounds with potential to inhibit PBP2a, offering alternatives to conventional antibiotics.
Materials and Methods: Using a descriptive-analytical approach, molecular docking was performed with Molegro Virtual Docker 6.0 and Molegro Molecular Viewer 2.5. The 3D structure of PBP2a was retrieved from the Protein Data Bank (PDB), and seven phytochemical ligands—Allicin, Carvacrol, Thymol, Curcumin, Eugenol, Quercetin, and Terpinen-4-ol—were sourced from PubChem. Docking simulations evaluated ligand binding affinity to PBP2a’s active site.
Results and Conclusion: Curcumin (PubChem ID: 969516) exhibited the highest binding affinity with a MolDock score of -281.131 kJ/mol, indicating strong interaction with PBP2a’s active site. Quercetin (PubChem ID: 5280343) followed closely with a score of -279.218 kJ/mol, positioning both as promising candidates. Conclusion: Curcumin and Quercetin demonstrate significant potential as PBP2a inhibitors, warranting further in vitro and in vivo studies to validate their efficacy against MRSA infections. These findings highlight the value of phytochemicals in addressing antibiotic resistance.
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