Integrating molecular docking and molecular dynamics simulation approaches for investigation of the affinity and interactions of quercetin with Class D beta-lactamase, OXA-10

bc556b61902ae3de06-63cb 20240702085527838 sayedhussain.mosawi@ghalib.edu.af:6ukb sayedhussain.mosawi@ghalib.edu.af WEB-FORM Afghanistan Journal of Infectious Diseases AJID 29596491 10.60141/1 https://www.ajid.ghalib.edu.af/index.php/ajid 07 01 2024 07 01 2024 2 2 10.60141/AJID/V.2.I.2 https://www.ajid.ghalib.edu.af/index.php/ajid/issue/view/11 Integrating molecular docking and molecular dynamics simulation approaches for investigation of the affinity and interactions of quercetin with Class D beta-lactamase, OXA-10 . Medical Sciences Research Center, Ghalib University, Kabul, Afghanistan Fardeen Mohammadi Abdul Musawer Bayan . Medical Sciences Research Center, Ghalib University, Kabul, Afghanistan Abdul Wakil Qarluq . Medical Sciences Research Center, Ghalib University, Kabul, Afghanistan Introduction: The misuse of β-lactam antibiotics has led to the development of β-lactamase-producing organisms, which inhibit β-lactam activity by hydrolyzing the peptide bond. This study aims to investigate the inhibitory effect of quercetin, a natural composite and isoquinoline alkaloid, on β-lactamase enzyme action, potentially increasing antibiotic effectiveness. Materials and Methods: This study utilized computational techniques like molecular docking and MD simulation to predict the binding mode and possible conformation poses of quercetin with the OXA-10 β-lactamase enzyme. Autodock software was used for docking, while Gromacs 2019.6 package was used for MD simulations to study molecular complex behavior over time. Results: The outcomes of the molecular docking analysis revealed a favorable interaction between quercetin and the OXA-10 β-lactamase enzyme, as evidenced by a binding energy of -5.95 kcal/mol and a suitable binding mode. MD simulations confirmed the docking results, showing stable hydrogen bonds between Quercetin and OXA-10, as well as comparable RMSD, RMSF, SASA values, and other parameters. Discussion: This research shows the potential of quercetin, a natural compound with multiple medicinal effects, as a possible inhibitor of the class D type β-lactamase OXA-10. Therefore, this study maintains valuable intuition for designing new inhibitors of antimicrobial resistance to combat β-lactamase activity. 07 01 2024 07 01 2024 19 26 10.60141/AJID/V.2.I.2/3 https://www.ajid.ghalib.edu.af/index.php/ajid/article/view/56