Electronic structure, vibrational spectroscopic assignment antioxidant, anticancer activity and DFT study of some novel (1-benzyl)- 2-(2-alkylaminothiazol-4-yl)benzimidazole

Abstract

The quantum mechanical calculation of optimized parameters and energies of (1-benzyl)-2-(2-alkylaminothiazol- 4-yl)benzimidazole have been done by using Density Functional Theory (DFT) with 6-31G(d,p) basis set. The optimized geometrical parameters acquired by DFT are in better agreement with analogues single experimental data. Electrical dipole moment values have been computed by using ab initio and DFT quantum mechanical calculations. The total energy, dipole moment and energy difference are calculated for the derived compounds. The HOMO-LUMO energies have been calculated. Energy gap of HOMO-LUMO strongly supports the presence of intramolecular energy transfer within the molecule. The compound 1a shows highest activity against Hep-C cell line. The antioxidant study has also evaluated excellent IC50 value. It shows the best inhibitory concentration against breast cancer. The compound (1-benzyl)-2-(2-ethylaminothiazol- 4-yl)benzimidazole is found to be highly active on the MDA-MB-231 breast cancer cell line.