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Spectroscopic, Computational, Docking and Cytotoxicity Studies on 2-(2- Chlorophenyl)benzimidazole as a Potent Anti-breast Cancer Agent

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Title Spectroscopic, Computational, Docking and Cytotoxicity Studies on 2-(2- Chlorophenyl)benzimidazole as a Potent Anti-breast Cancer Agent
 
Creator Kunjumol, V S
Jeyavijayan, S
Karthik, N
Sumathi, S
 
Subject DFT
2-(2-Chlorophenyl) benzimidazole
Cytotoxicity
Docking
Breast cancer
 
Description 576-592
The 2-(2-Chlorophenyl)benzimidazole (CPBZ) vibrational assignments were performed using FT-IR and FT-Raman
spectroscopy. The ideal geometrical parameters, IR intensity, and Raman activity of the vibrational bands of CPBZ were
determined using the B3LYP functional and 6-311++G(d,p) level of theory, and the findings are compared with
experimental findings. To comprehend the charge distribution within the molecule, the Mulliken charges, HOMO-LUMO
energies, and molecular electrostatic potential (MEP) are computed. The molecular orbital contributions were evaluated
using the total density of states (TDOS). To assess the electronic charge on each atom and the bond order between a pair of
atoms, studies on the natural bond orbital (NBO) and the Fukui function were all examined. The 1H and 13C NMR chemical
shifts were calculated using gauge-independent atomic orbital (GIAO). The structure and bioactivity of the molecule were
validated by the docking research of CPBZ with the breast cancer inhibitors 1A28, 1ERE, 1AQU, and 1M17. The
molecule's drug applicability has been determined by using ADMET prediction. Additional research has been done on the
molecule's cytotoxicity and antibacterial properties. Ultimately, it appears that CPBZ has promise as a pharmacological
option for treating breast cancer.
 
Date 2024-08-05T09:37:30Z
2024-08-05T09:37:30Z
2024-08
 
Type Article
 
Identifier 0975-0959 (Online); 0301-1208 (Print)
http://nopr.niscpr.res.in/handle/123456789/64314
https://doi.org/10.56042/ijpap.v62i7.7859
 
Language en
 
Publisher NIScPR-CSIR,India
 
Source IJPAP Vol.62(07) [July 2024]