VIRTUAL SCREENING AND SIMULATION STUDY EXPLORING THE PHYTOCHEMICAL PROFILE OF WOODFORDIA FRUTICOSA TO IDENTIFY POTENTIAL A. BAUMANNII OXA-23 ANTAGONISTS

Abstract

Owing to its remarkable resistance capabilities and ability to cause tough-to-treat infections associated with high mortality rates, CRAb poses a significant threat to mankind worldwide. Over and above, it can potentially serve as repository for the dissemination of the resistance genes to other pathogens existing in hospital environment. OXA-23 protein plays a crucial role in driving carbapenem resistance in A. baumannii. Currently, the spectrum of effective therapeutics targeting this notorious pathogen is exceedingly limited thus indicating the dire need to explore new compounds with enhanced broad-spectrum activity and less likelihood of development of resistance. In this regard, repurposing of the naturally derived compounds offers additional benefits of minimal cost and side effects. Utilising a computational approach, the present work explores the potential of phytochemicals derived from W. fruticosa. Among the screened compounds, 5 molecules with binding affinity lesser than -8.0 kcal/mol were identified. Masilinic acid being the most potent phytochemical with binding energy -9.4 kcal/mol. Following this, MD simulation analysis revealed the acceptable stability of the protein in the presence of two different ligands Masilinic acid and Oleanolic acid as evident from the observed plots of RMSD, RMSF, and Radius of gyration. The findings of this study possess the likelihood to assist in identifying potentially effective OXA-23 antagonists to combat Carbapenem resistant Acinetobacter baumannii.