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Spectral characterizations, Hirshfeld surface analysis and molecular docking studies of new novel NLO 2-(3,4-Dimethoxyphenyl)-3-hydroxy-4H-chromen-4-one

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Title Spectral characterizations, Hirshfeld surface analysis and molecular docking studies of new novel NLO 2-(3,4-Dimethoxyphenyl)-3-hydroxy-4H-chromen-4-one
 
Creator Parimala, K
 
Subject DFT
FT-IR
FT-Raman
MTT
NMR
PBEPBE
 
Description 278-292
The molecular structure of the compound, spectroscopic investigations (FT-IR, FT-Raman, and NMR) and the frontier
energy level analysis of 2-(3,4-Dimethoxyphenyl)-3-hydroxy-4H-chromen-4-one (DMP3H), have been all examined using
density functional theory (DFT) methods. Comparisons are made between predicted DFT geometrical parameters and
experimental values and also the same performed between the theoretical vibrational wavenumbers and observed data.
Chemical reactivity of DMP3H has been studied using DFT/PBEPBE approach that includes frontier orbital energies,
optical characteristics and chemical descriptors. Additionally, the cytotoxic activity of the bioactive ligand has been checked
against human cancer cell lines A549 and MCF-7 in vitro by the MTT assay. Hence, the docking and in vitro activity against
cancer cell lines display positive results and the present ligand performance appears to be a promising way for anticancer
agents with better efficacy.
 
Date 2023-05-04T11:39:55Z
2023-05-04T11:39:55Z
2023-05
 
Type Article
 
Identifier 0975-0991 (Online); 0971-457X (Print)
http://nopr.niscpr.res.in/handle/123456789/61853
https://doi.org/10.56042/ijct.v30i3.69961
 
Language en
 
Publisher NIScPR-CSIR, India
 
Source IJCT Vol.30(3) [May 2023]