Design, synthesis, biological evaluation and molecular docking study of novel hybrid of pyrazole and benzimidazoles

Abstract The emergence of microbial resistance calls for an urgent need to synthesize new antimicrobial agents which are more effective than currently available in the market. To encounter this issue, we have synthesized a series of novel compounds bearing pyrazole and benzimidazole scaffolds (5a–5j). Screening of novel compounds was done against antibacterial and antifungal strains. The results indicated that compounds 5e (MIC-150 μg/mL, E. coli) and 5h, (MIC, C. albicans, 150 μg/mL and A niger, 150 μg/mL) were the most potent antibacterial and antifungal compounds respectively. We have demonstrated the molecular docking and interaction studies of these synthesized compounds against Heptosyltransferase I of E. Coli. Interestingly, the docking score of 5e (-7.9 kcal/mol) and 5h (-8.0 kcal/mol) is the highest among ten synthesized compounds, corroborating the experimental results. The compounds 5e and 5 h has acceptable ADME and pharmacokinetics properties and showed significant antibacterial in vitro activity provides promising candidates for drug discovery.