Molecular docking and anti-MRSA effects of bioactive compounds from Cymbopogon

Molecular docking is an effective tool in screening bioactive compounds based on molecular mechanistic values. Efforts were taken to identify and screen plant secondary metabolites against Methicillin Resistant Staphylococcus aureus (MRSA) by means of 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 catalyses cell-wall crosslinking 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 analysed through RAPD technique which is quick, cost effective and more affordable technique.