(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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dc.contributor.authorSerin, Sumeyya
dc.date.accessioned2026-04-04T13:30:41Z
dc.date.available2026-04-04T13:30:41Z
dc.date.issued2024
dc.departmentİnönü Üniversitesi
dc.description.abstractThe 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-(4methoxyphenyl)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 (triangle E) 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 pi ->pi* and n ->pi* 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.
dc.identifier.doi10.56042/ijc.v63i11.10788
dc.identifier.endpage1095
dc.identifier.issn0019-5103
dc.identifier.issue11
dc.identifier.scopus2-s2.0-85211614306
dc.identifier.scopusqualityN/A
dc.identifier.startpage1083
dc.identifier.urihttps://doi.org/10.56042/ijc.v63i11.10788
dc.identifier.urihttps://hdl.handle.net/11616/108295
dc.identifier.volume63
dc.identifier.wosWOS:001361538100002
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.institutionauthorSerin, Sumeyya
dc.language.isoen
dc.publisherNatl Inst Science Communication & Policy Research-Niscpr
dc.relation.ispartofIndian Journal of Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_WOS_20250329
dc.subjectChalcone
dc.subjectDFT
dc.subjectSolvent effect
dc.subjectNBO
dc.subjectADME profiling
dc.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
dc.typeArticle

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