Record Details

Spectroscopic, computational, docking, and cytotoxicity studies on 5-chlorobenzimidazole as a Potent anti-breast cancer agent

NOPR - NISCAIR Online Periodicals Repository

View Archive Info
 
 
Field Value
 
Title Spectroscopic, computational, docking, and cytotoxicity studies on 5-chlorobenzimidazole as a Potent anti-breast cancer agent
 
Creator Kunjumol, VS
Karthik, N
Sumathi, S
Jeyavijayan, S
 
Subject 5-chlorobenzimidazole
Breast cancer
Cytotoxicity
DFT
Docking
 
Description 804-820
Benzimidazole derivatives are an important family of drugs because of their biological characteristics and potential for
cytotoxicity. In this study, 5-chlorobenzimidazole (5CBZ) computations were performed utilizing the 6-311++G(d,p) basis
set and the B3LYP approach. The fundamental frequencies as well as geometric optimization have been determined. The
molecule's computed and observed FT-Raman, FTIR, and UV-vis spectra have been compared. Using the charge density
distributions that might be correlated to the biological response, the energy gap among HOMO-LUMO and molecule
electrostatic potentials has been shown. The overlap population (OPDOS), partial (PDOS), and total (TDOS) densities of
states are used to study molecular orbital contributions. Natural Bond Orbital Analysis (NBO) has been utilized to explore
numerous inter and intramolecular interactions. Molecular atomic charges have been explored using the Fukui function and
Mulliken analysis. The 1H and 13C NMR chemical shifts were calculated with the gauge-independent atomic orbital (GIAO)
technique. The likeness of the molecule as drugs has been revealed using molecular docking and ADMET prediction.
Further research has been done on the molecule's cytotoxicity and antibacterial properties. Finally, we have identified that
the molecule is a favorable pharmacological candidate for anti-breast cancer effects.
 
Date 2024-11-04T06:32:33Z
2024-11-04T06:32:33Z
2024-12
 
Type Article
 
Identifier 0975-0959 (Online), 0301-1208 (Print)
http://nopr.niscpr.res.in/handle/123456789/64816
https://doi.org/10.56042/ijbb.v61i12.12427
 
Language en
 
Publisher NIScPR-CSIR, India
 
Source IJBB Vol.61(12) [December 2024]