2-Benzimidazolamine-Acetamide Derivatives as Antibacterial Agents: Synthesis, ADMET, Molecular Docking, and Molecular Simulation Studies

Abstract

A series of 2-benzimidazolamine-acetamide derivatives were synthesized by substitution reaction of different anilines with chloroacetyl chloride followed by the reaction of 2-aminobenzimidazole with the formed substituted chloroacetamides. The structures of all the synthesized compounds were elucidated with various spectral techniques and all compounds were evaluated against five bacterial strains. Out of ten, the N-(2-fluorophenyl)-substituted acetamide displayed better minimum inhibitory concentration (MIC). Disk diffusion assay and combination studies were also performed on the same acetamide compound. Molecular docking of this acetamide compound with E. coli methionine aminopeptidase (METAP) displayed effective binding, and molecular dynamics simulation further suggested a stable complex formation. Thus, all these results indicate that these scaffolds can serve as a model for developing antibacterial agents.

Key words

2-benzimidazolamine - antibacterial - ADMET - molecular docking - molecular dynamics simulation

Publication History

Received: 19 July 2024

Accepted after revision: 04 October 2024

Article published online:
28 October 2024

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