Molecular Docking and anti-MRSA effects of bioactive compounds from Cymbopogon.

Molecular docking is an effective tool for screening bioactive compounds based on molecular mechanistic values. Efforts were taken to identify and screen plant secondary metabolites against Methicillin-Resistant Staphylococcus aureus (MRSA) using essential oil (EO) extracted from locally available species of Cymbopogon such as C. flexuosus, C. winterianus, and C. martinii. Hydro distillation of EO followed by GCMS characterization was accomplished. The library-generated compounds were docked against penicillin-binding protein 2a (PBP2a) (PDB ID: 3ZG5). We targeted PBP2a, a transpeptidase because it produces high-level resistance to MRSA against β-lactam antibiotics through its expression. Importantly, PBP2a catalyzes cell-wall cross-linking in the face of the defy by β-lactam antibiotics. A 100ns MD simulation was conducted to find the stability of the receptor-ligand complex. The anti-MRSA activity against different clinical isolates of MRSA was performed and the genetic similarity between the isolates of MRSA was analyzed through the RAPD technique which is a quick, cost-effective, and affordable technique.

Supplementary information: The online version contains supplementary material available at 10.1007/s40203-025-00334-4.