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Synthesis, characterization, electronic structure, vibrational assignment, HOMOLUMO, Mulliken charge analysis, docking, antioxidant and anticancer studies of (1-methyl)-2-(2-arylaminothiazol-4-yl)benzimidazole

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Title Synthesis, characterization, electronic structure, vibrational assignment, HOMOLUMO, Mulliken charge analysis, docking, antioxidant and anticancer studies of (1-methyl)-2-(2-arylaminothiazol-4-yl)benzimidazole
 
Creator Anashafer, R L
Paul, S P Selvin Pragalath
Reji, T F Abbs Fen
 
Subject Gaussian
DFT
B3LYP
Mulliken charges
HOMO
LUMO
DPPH
Docking
Anti-oxidant
Anticancer
 
Description 166-175
The compound (1-methyl)-2-(2-arylaminothiazol-4-yl)benzimidazole has been characterized by IR spectra. The
theoretical calculations of the mentioned compound have been carried out using the more popular density functional theory
method, Beck’s-3-parameter-Lee Yang Parr (B3LYP) in 6-31G basic set. Optimized geometries of the molecule have been
described and collated with the experimental values. The experimental atomic charges demonstrate adequate concurrence
with the theoretical prediction from DFT. Theoretical spectral values have been interpreted and compared with FT-IR
spectra. The IR spectra are obtained and assigned by vibrational analysis. The Mulliken population analysis on atomic
charges has been computed using DFT calculation. A correlation between the theoretical and the experimental spectra has
been achieved. The calculated HOMO and LUMO energy gaps also confirm that charge transfer occurs within the molecule.
The compound C2 has highest activity against Hep-C cell line. Five membered heterocyclic moieties have been proved to
posses strong biological activities. Hence a series of noval benzimidazolyl thiazoles have been synthesized by multi-step
reaction from 2-acetyl benzimidazole and hydroxylamine hydrochloride as starting materials and structure characterized by
NMR and mass spectroscopy. The antioxidant activities of the derivatives have been determined by DPPH scavenging
assay. The synthesized compounds show remarkable antioxidant activity. They show excellent anticancer activity.
 
Date 2024-02-21T07:30:52Z
2024-02-21T07:30:52Z
2024-02
 
Type Article
 
Identifier 2583-1321 (Online); 0019-5103 (Print)
http://nopr.niscpr.res.in/handle/123456789/63375
https://doi.org/10.56042/ijc.v63i2.4934
 
Language en
 
Publisher NIScPR-CSIR,India
 
Source IJC Vol.63(02) [Feb 2024]