Drug-Repurposing Approach To Combat Staphylococcus aureus: Biomolecular and Binding Interaction Study.

ABSTRACT: Staphylococcus aureus is considered as one of the most widespread bacterial pathogens and continues to be a prevalent cause of mortality and morbidity across the globe. FmtA is a key factor linked with methicillin resistance in S. aureus. Consequently, new antibacterial compounds are crucial to combat S. aureus resistance. Here, we present the virtual screening of a set of compounds against the available crystal structure of FmtA. The findings indicate that gemifloxacin, paromomycin, streptomycin, and tobramycin were the top-ranked potential drug molecules based on the binding affinity. Furthermore, these drug molecules were analyzed with molecular dynamics simulations, which showed that the identified molecules formed highly stable FmtA-inhibitor(s) complexes. Molecul

SUBMITTER: Singh V 

PROVIDER: S-EPMC9631409 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature