integrating molecular docking and molecular dynamics simulation approaches for the investigation of the affinity and interactions of curcumin with class d β-lactamase (oxa-10, pdb code: 4s2o)

Introduction: antimicrobial resistance has become a major concern in treating infectious diseases due to their extensive use, which has led to bacterial gene modification and the secretion of some enzymes by these microorganisms that make them survive despite the presence of antibiotics. searching for inhibitors for these resistant pathogens was helpful to elevate the impact of antibiotics in curing diseases. curcumin is a natural compound that has several medicinal effects and can be used to inhibit oxa-10 β-lactamase class d enzymes. materials and methods: molecular docking and molecular dynamic simulation were utilized to understand the binding pose, structural integrity, stability, and binding energy of class d beta-lactamase with curcumin using autodock 4.2.2 software and the gromacs 2019.6 program applying the amber99sb force field, respectively. results: molecular docking results and interaction analysis of molecular dynamics simulations indicated stable hydrogen bonds and van der waals interactions of curcumin with oxa-10 β-lactamase. conclusion: this paper indicates that curcumin, which is a natural ingredient, can be used as a potential inhibitor of class d β-lactamase oxa-10.