Record Details

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

NOPR - NISCAIR Online Periodicals Repository

View Archive Info
 
 
Field Value
 
Title Electronic structure, vibrational spectroscopic assignment antioxidant, anticancer activity and DFT study of some novel (1-benzyl)- 2-(2-alkylaminothiazol-4-yl)benzimidazole
 
Creator Anashafer, R L
Pragalath Paul, S P Selvin
Fen Reji, T F Abbs
 
Subject DFT
Dipole moment
HOMO
LUMO
DPPH
Docking
 
Description 635-639
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.
 
Date 2024-06-21T11:24:06Z
2024-06-21T11:24:06Z
2024-06
 
Type Article
 
Identifier 2583-1321 (Online); 0019-5103 (Print)
http://nopr.niscpr.res.in/handle/123456789/64068
https://doi.org/10.56042/ijc.v63i6.11394
 
Language en
 
Publisher NIScPR-CSIR, India
 
Source IJC Vol.63(06) [June 2024]