INSILICO DESIGN, SYNTHESIS AND ANTIBACTERIAL EVALUATION OF NOVEL IMIDAZOLE DERIVATIVES AGAINST A RECEPTOR FimH OF E. COLI

Shiny George*, Linu Jose, Nowrin Mijilad Shereef, Athira Jayachandran and A. J. Chacko

ABSTRACT

Molecular docking is a widely used computational technique in drug discovery that predicts interactions between small molecules and target proteins, helping to identify potential drug candidates. This study aimed to design and evaluate novel imidazole derivatives as antibacterial agents against Escherichia coli by integrating in silico and experimental approaches. Molecular docking was performed using AutoDock Vina to assess the binding affinities of 20 imidazole derivatives (labeled 3A-3J) against the E. coli receptor FimH (PDB ID: 4XO8). Predictions for ADME (Absorption, Distribution, Metabolism, and Excretion) and toxicity were also conducted to evaluate the drug-like properties of these compounds. The results revealed binding affinities that were stronger than that of ciprofloxacin. Among the compounds tested, compound 3J demonstrated the highest binding affinity. It was synthesized and characterized using infrared (IR) spectroscopy. The antibacterial properties of the compound 3J was evaluated using the cup plate method, with ciprofloxacin as a reference. The results confirmed that compound 3J exhibited superior antibacterial activity. This study emphasizes the significant role of molecular docking in drug design and supports the further development of imidazole derivatives as effective antibacterial agents.

Keywords: Molecular docking, Imidazole derivatives, E. coli, FimH receptor, Schiff base, Antibacterial activity, ADMET analysis.