Insights into bacterial interactions: comparing fluorinecontaining 1,2,4-triazoles to antibiotics using molecular docking and molecular dynamics approaches

Abstract

The escalating challenge of antibiotic resistance necessitates innovative therapeutic strategies. We delve into the unexplored realm of Fluorine-containing 1,2,4-triazoles as potential antibacterial agents, focusing on interactions with Staphylococcus aureus and Serratia marcescens. Through quantitative assays and in silico approaches, we elucidate molecular docking and molecular dynamics results. Tested compounds poss exceptional binding reveals non-conventional modes. Our study highlights the intricacies of ligand-protein interactions, offering insights into antibiotic resistance combat. These findings advance antimicrobial strategies and contribute to combating evolving bacterial challenges.