Synthesis, density functional theory study and in vitro antimicrobial evaluation of new benzimidazole Mannich bases.

ABSTRACT: The tri-component synthesis of novel chiral benzimidazole Mannich bases, by reaction between benzimidazole, aqueous 30% formaldehyde and an amine, the biological evaluation and DFT studies of the new compounds are reported here. The ¹H-NMR, ¹³C-NMR, FTIR spectra and elemental analysis confirm the structures of the new compounds. All synthesized compounds were screened by qualitative and quantitative methods for their in vitro antibacterial activity against 4 bacterial strains. DFT studies were accomplished using GAMESS 2012 software and HOMO-LUMO analysis allowed the calculation of electronic and structural parameters of the chiral Mannich bases. The geometry of 1-methylpiperazine, the cumulated Mullikan atomic charges of the two heteroatoms and of the methyl, and the

SUBMITTER: Marinescu M 

PROVIDER: S-EPMC7382033 | biostudies-literature | 2020 Dec

REPOSITORIES: biostudies-literature