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Exploring the anti-microbial potential of benzylated imidazolium salts: synthesis, docking studies, and biological evaluation

Year: 2025

Type: article

Abstract: ) was evaluated using well diffusion and broth microdilution techniques. Notably, nitro-substituted imidazolium salts demonstrated significant antibacterial activity, with bromide variants exhibiting the strongest inhibition. Minimum inhibitory concentration values revealed potent bactericidal effects. In terms of ADMET properties, all synthesized compounds exhibited favorable profiles, including good gastrointestinal absorption, skin permeation, and minimal inhibitory effects on key cytochrome P450 enzymes. Molecular docking analysis revealed significant binding affinities, particularly for compounds 4 and 6, with bacterial proteins, highlighting key interactions such as hydrogen bonding and π-alkyl stacking. Molecular dynamic simulations of top compounds against bacterial target proteins exhibited stable interactions and conformations throughout 100 ns trajectories. These synthesized compounds showed promising antibacterial properties, warranting further investigation for potential therapeutic applications.

Source: RSC Advances

DOI: 10.1039/d5ra04144a