Synthesis, Characterization, Antimicrobial, Anti-tubercular, Antioxidant Activities and Docking Simulations of Derivatives of 2-(pyridin-3-yl)-1Hbenzo[ d]imidazole and 1,3,4-Oxadiazole Analogy

Abstract

Background: Antimicrobial Resistance (AMR) and Tuberculosis (TB) are global concern. According to the WHO fact sheet on tuberculosis, in 2017, 10 million people fell ill with TB, and 1.6 million including 230,000 children died from the disease. There is a critical need of design and development of novel chemotherapeutic agents to combat the emergence and increasing prevalence of resistant pathogens. In the present study, a new series of 1,3,4-oxadiazoles incorporating benzimidazole and pyridine scaffolds in a single molecular framework has been reported. Methods: The structures of the synthesized derivatives (4a to 4e) were assigned by IR, NMR and mass spectral techniques. The hybrid compounds were evaluated for their antimicrobial, antitubercular and antioxidant activities. In addition, docking simulations were performed to study ligand-protein interactions and to determine the probable binding conformations. Results: Molecule 4a has shown anti-tubular activities with MIC 1.6 μg/ml. As compared to ascorbic acid activities (IC50 = 62.91 μg/ml), molecule 4e exhibited better antioxidant activities (IC50 = 24.85 μg/ml). Also, molecule 4e has shown significant antimicrobial activities. Conclusion: The synthesized derivatives from 4a to 4e have exhibited various medicinal activities and could be emerged as lead compounds and further explored as potential therapeutic agents.