In Silico Identification of Acinetobacter baumannii Outer Membrane Protein A Inhibitors from Moringa oleifera: Disrupting Biofilm Formation and Virulence

Abstract

The rise of multidrug-resistant Acinetobacter baumannii presents a critical health challenge in clinical settings, and it necessitates innovative strategies for quickest drug discovery approach. The Outer Membrane Protein A (OmpA) is pivotal for  the biofilm formation, immune evasion, and virulence of A. baumannii. Targeting OmpA will offer a strategic avenue to combat multidrug-resistant strains. Moringa oleifera is a medicinal plant with a well-documented antimicrobial bioactive  properties and offers a rich source of potential antimicrobial compounds. In this study, a number of computational approaches, including molecular docking, ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) profiling, MMGBSA (Molecular Mechanics Generalized Born Surface Area), QSAR (quantitative Structure Activity Relationship) modelling, Machine Learning, and molecular dynamics simulations would be deployed to  virtually screen phytochemicals from M. oleifera against key drug targets in A. baumannii, such as β-lactamases, efflux pumps, and outer membrane proteins. Virtual screening of a M. oleifera compound library will be utilized to identify several promising candidates which would screen out those with strong binding affinities and favorable drug-like properties. This research would harness the role of computational methods in accelerating the discovery of plant-derived antimicrobial compounds to combat multidrug resistant pathogens.