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

Journal: International Journal of Science and Research (IJSR) (Vol.11, No. 1)

Publication Date:

Authors : ; ;

Page : 1319-1324

Keywords : 4-chloroaniline; 2-(chloromethyl)-1H-benzo [d]imidazole; Molecular docking; DFT;

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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 and 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 and 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.

Last modified: 2022-02-15 19:04:11