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(E)-3-(4-Hydroxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one: DFT/TD-DFTbased investigations with distinct solvents and in silico ADME profiling

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Title (E)-3-(4-Hydroxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one: DFT/TD-DFTbased investigations with distinct solvents and in silico ADME profiling
 
Creator Serin, Sümeyya
 
Subject Chalcone
DFT
Solvent effect
NBO
ADME profiling
 
Description 1083-1095
The chalcone scaffold has become one of the privileged structures frequently encountered in medicinal chemistry for the
discovery of new and effective drug candidates. In recent years, chalcone derivatives have attracted intense attention from both
experimental and theoretical researchers due to their ease of synthesis and wide range of biological activities.
Herein, quantum chemical-based calculations have been performed on chalcone derivative (E)-3-(4-hydroxyphenyl)-1-(4-
methoxyphenyl)prop-2-en-1-one. Density functional theory (DFT) method has been applied with the B3LYP hybrid functional
and 6-311++G (d, p) basis set. The structural, electronic, energetic and reactivity properties of the mentioned chalcone
derivative have been examined. Bond parameters and vibrational analysis results are compatible with experimental data. The
energy gap (ΔE) values corresponding to acetonitrile, DMSO and water phases have been calculated as 3.753, 3.750 and 3.747
eV, respectively. Also, the reactive regions of the molecule have been visualized with molecular electrostatic potential (MEP)
maps. The excited state characteristics of the title compound in water, acetonitrile and DMSO environments have been
calculated by the TD-DFT method. All absorption wavelengths could be qualified as π→π* and n→π* transition type. A
bioavailability radar has been created by calculating some physicochemical parameters such as lipophilicity, TPSA, and water
solubility. ADME properties have been predicted from pharmacokinetics and drug likeness data.
 
Date 2024-11-20T06:06:18Z
2024-11-20T06:06:18Z
2024-11
 
Type Article
 
Identifier 2583-1321 (Online); 0019-5103 (Print)
http://nopr.niscpr.res.in/handle/123456789/64891
https://doi.org/10.56042/ijc.v63i11.10788
 
Language en
 
Publisher NIScPR-CSIR, India
 
Source IJC Vol.63(11) [November 2024]