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Docking studies, molecular structure, and spectroscopic analysis of 3-chlorobenzamide as an anti-cancer agent

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Title Docking studies, molecular structure, and spectroscopic analysis of 3-chlorobenzamide as an anti-cancer agent
 
Creator Karthik, N
Jeyavijayan, S
Sumathi, S
 
Subject 3-chlorobenzamide
Breast cancer
DFT
Docking
Fukui function
Ovarian cancer
 
Description 204-222
In this study, the FTIR and FT-Raman spectroscopies have been used to analyze the vibrational spectral characteristics of 3-chlorobenzamide (3CBA). Density functional theory (DFT) with B3LYP method has been used for theoreticalcomputations, a number of solvents and diffuse functions (6-311+G(d,p) and 6-311++G(d,p)) have been used. Thedetermined vibrational frequencies and structural parameters have been examined and compared with the experimental data.To clarify the electronic characteristics of the molecule, computations have been made using the frontier molecular orbital(FMO), molecular electrostatic potential (MEP), Fukui function and Mulliken analysis. The theoretical UV-Vis spectralstudy using various solvents (methanol and ethanol) has been made using time-dependent DFT computations. Molecularorbital contributions are investigated by densities of states (DOS) spectrum. The NMR chemical shifts for 1H and 13C havebeen computed using the gauge-independent atomic orbital technique. From the docking analysis of the molecule, theovarian cancer inhibitors (human Matrix metalloproteinase-2) showed the binding affinity of -6.5 and -6.4 kcal/mol, andbreast cancer inhibitors (human progesterone and allosteric inhibitor) showed the binding affinity of -6.0 and -5.7 kcal/mol,which are comparable with the binding affinity of standard drugs. To reveal the drug similarity, ADMET prediction hasbeen utilized. Thus, the molecule's computational and biological properties show that it is a promising therapeutic candidatefor the treatment of both ovarian and breast cancers.
 
Date 2024-03-06T08:51:04Z
2024-03-06T08:51:04Z
2024-03
 
Type Article
 
Identifier 0975-0959 (Online); 0301-1208 (Print)
http://nopr.niscpr.res.in/handle/123456789/63533
https://doi.org/10.56042/ijbb.v61i4.8236
 
Language en
 
Publisher NIScPR-CSIR,India
 
Source IJBB Vol.61(04) [April 2024]