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Research Paper | Chemistry | India | Volume 11 Issue 1, January 2022 | Popularity: 4.5 / 10

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Design, Molecular Docking, DFT and Antimicrobial Studies of Novel Benzimdazole Derivatives

A. Adhilakshmi, S. Darlin Quine

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

Edition: Volume 11 Issue 1, January 2022

Pages: 1319 - 1324

DOI: https://www.doi.org/10.21275/SR22121144929

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