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Research Paper | Chemistry | Volume 11 Issue 1, January 2022 | Pages: 1319 - 1324 | India
Design, Molecular Docking, DFT and Antimicrobial Studies of Novel Benzimdazole Derivatives
Abstract: In the study, we have successfully synthesized N-((1H-benzo [d]imidazol-2-yl) methyl)-4-chloroaniline by the reaction of 4-chloroaniline with 2-(chloromethyl)-1H-benzo [d]imidazole. Thereafter novel derivative would be subjected to synthesize (1a&1b) by N-((1H-benzo [d]imidazol-2-yl) methyl)-4-methylaniline with 1, 2, 4-triazole and N-methyl-1H-1, 2, 4-triazol-3-amine These synthesized compounds (1a&1b) were characterized by FT-IR, 1H NMR and 13C spectroscopy, and the theoretical investigation of MEPs, HOMO, LUMO, and the energy gap of HOMO-LUMO were calculated by B3LYP/6-311G (d, p) method. The Synthesized compounds were evaluated for their antibacterial activities using agar diffusion methods respectively. A molecular docking study has supported the antimicrobial activity of the synthesized compounds.
Keywords: 4-chloroaniline, 2-(chloromethyl)-1H-benzo [d]imidazole, Molecular docking, DFT
How to Cite?: A. Adhilakshmi, S. Darlin Quine, "Design, Molecular Docking, DFT and Antimicrobial Studies of Novel Benzimdazole Derivatives", Volume 11 Issue 1, January 2022, International Journal of Science and Research (IJSR), Pages: 1319-1324, https://www.ijsr.net/getabstract.php?paperid=SR22121144929, DOI: https://dx.doi.org/10.21275/SR22121144929