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

UNLABELLED

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 (MRSA) using essential oil (EO) extracted from locally available species of such as , , and . 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.