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

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Title Statement <strong>Spectral characterizations, Hirshfeld surface analysis and molecular docking studies of new novel NLO 2-(3,4-Dimethoxyphenyl)-3-hydroxy-4H-chromen-4-one</strong>
 
Added Entry - Uncontrolled Name SWAMY, RAJIV GANDHI; Nehru Memorial College
 
Uncontrolled Index Term DFT; FT-IR; FT-Raman; MTT; NMR; PBEPBE
 
Summary, etc. <p style="text-align: justify;"><span>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.</span></p>
 
Publication, Distribution, Etc. Indian Journal of Chemical Technology (IJCT)
2023-05-15 11:28:19
 
Electronic Location and Access application/pdf
http://op.niscair.res.in/index.php/IJCT/article/view/69961
 
Data Source Entry Indian Journal of Chemical Technology (IJCT); ##issue.vol## 30, ##issue.no## 3 (2023): Indian Journal of Chemical Technology
 
Language Note en
 
Nonspecific Relationship Entry http://op.niscair.res.in/index.php/IJCT/article/download/69961/465628037
http://op.niscair.res.in/index.php/IJCT/article/download/69961/465628038