Geometrical Electronic parameters, Vibrational Assignment docking studies, Antioxidant and Anticancer Activities of (1- benzyl)-2-(-2-Methoxyphenylamino thiazol-4yl)benzimidaole

Abstract

The compound(1- benzyl)-2-(-2-Methoxyphenylamino thiazol-4yl)benzimidazole was characterized by IR spectral data The optimized .molecular geometry ,bond lengths, bond angle and dihedral angle of the titled compound have been investigated by Density Functional Theory (DFT) method, using B3LYP method with 3-21G basic set available in Gaussian 09 package. The IR spectra were obtained and assigned by vibrational analysis and found to be reliable compared with the literature observation. The Mulliken population analysis on atomic charges has been computed using DFT calculation. The calculated HOMO and LUMO energy gaps also confirm that charge transfer occurs within the molecule. The compound has highest activity against Hep-C cell line. The antioxidant study also evaluated excellent IC50 value. It shows the best inhibitory concentration against breast cancer. The (1- benzyl)-2-(-2-Methoxyphenylamino thiazol-4yl)benzimidazole compound was highly active on the MDA-MB-231 breast cancer cell line.