Screening and Identification of Natural Product‐Like Compounds as Potential Antibacterial Agents Targeting FemC of Staphylococcus aureus: An in‐Silico Approach

Abstract

AbstractFemC is a methicillin resistance factor and regulates the synthesis of peptidoglycan in Staphylococcus aureus. Here, a set of natural product‐like compounds from Enamine and Selleckchem databases were screened at the active site of validated FemC model. Molecules that had interactions and good binding energies with protein were filtered by pharmacokinetic and ADMET properties. Molecular docking and molecular dynamics (MD) analysis displayed the identified molecules had stable and static interactions with FemC to form stable FemC‐inhibitor(s) complexes. Molecular Mechanics/Poisson‐Boltzmann Surface Area (MMPBSA) confirmed that identified molecules interacted with S15, M16, S17, R31, R43, Q47, K48, and R49 of FemC and resulted in the formation of lower energy complexes. The current study, hereby, reported the four (S4958 Glycocholic acid, SP‐146, Hupehenine, and Limonin) potent natural product‐like compounds that are required to be validated and may be further utilized to develop novel scaffolds for antimicrobials against S. aureus.