In silico evaluation of binding interactions and ADME properties of new 1, 2, 3-triazole derivatives of benzimidazole as antibacterial agents

Abstract

Purpose: To predict the antibacterial effects of 1, 2, 3-triazole derivatives of benzimidazole (designated 5A, 5B, and 5C) against four different bacterial species, i.e., Bacillus subtilis, Staphylococcus aureus, Escherichia coli and Klebsiella pneumoniae.Methods: The ADME and pharmacokinetic properties of the designed compounds were predicted in silico on the SwissADME server, while Schrödinger suite was used for molecular docking and molecular dynamics simulations.Results: The compounds obeyed Lipinski’s rule of five and were orally absorbable, as predicted using SwissADME. Molecular docking studies predicted favorable binding for the compounds. Molecular dynamics simulations of the 3G7E–ligand complex revealed rapid equilibration, followed by stable structural behavior across the 100 ns trajectory.Conclusion: These findings indicate that one of the compounds, i.e., 5C, is a promising candidate for further investigations as a potential antibacterial agent, and may serve as a starting scaffold for future pharmacological studies.