Simulating New Fusidic Acid Derivatives to Target Gram‐Positive Bacteria by Using Computational Methods
Md. Shamim Hossain,
Mohiuddin Sakib,
Shofiur Rahman
et al.
Abstract:Gram‐positive bacteria represent a significant threat due to their resistance to conventional antibiotics. This study employs computational methods to investigate fusidic acid (FA) derivatives (1–24) as potential antibiotics against Gram‐positive bacteria. Techniques such as density functional theory calculations, molecular docking, and molecular dynamics simulations were utilized to evaluate ligand interactions with target proteins Staphylococcus aureus (S. aureus) elongation factor G (fusA) (2XEX), fusidic a… Show more
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