A theoretical evaluation on free radical scavenging activity of 3-styrylchromone derivatives: the DFT study

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dc.contributor.authorCakmak, Emre
dc.contributor.authorIsin, Dilara Ozbakir
dc.date.accessioned2024-10-26T18:02:31Z
dc.date.available2024-10-26T18:02:31Z
dc.date.issued2020
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractChromone (4H-chromen-4-one, 4H-1-benzopyran-4-one) and related compounds are important pharmacophores and privileged structures in medicinal chemistry because of their important biological activities such as anti-tumor, anti-HIV, and antioxidant. In the study, the density functional theory (DFT) calculations were performed for radical scavenging activity evaluation of a series of 3-styrylchromone derivatives. The reaction enthalpies related to the steps in the radical scavenging action mechanisms and several physicochemical descriptors such as global hardness, softness, and electronegativity were computed in gas phase and in water. The solvation effect of water on the antioxidant activity was taken into account by using the conductor-like polarizable continuum model. The calculated results were discussed by considering all physicochemical properties of molecules: thermodynamic, orbital, and structural. The results obtained were consistent with the experimental results.
dc.identifier.doi10.1007/s00894-020-04368-7
dc.identifier.issn1610-2940
dc.identifier.issn0948-5023
dc.identifier.issue5
dc.identifier.pmid32279127
dc.identifier.scopus2-s2.0-85083327819
dc.identifier.scopusqualityQ3
dc.identifier.urihttps://doi.org/10.1007/s00894-020-04368-7
dc.identifier.urihttps://hdl.handle.net/20.500.12418/28183
dc.identifier.volume26
dc.identifier.wosWOS:000525002800001
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherSpringer
dc.relation.ispartofJournal of Molecular Modeling
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectDFT
dc.subjectFree radical scavenging activity
dc.subject3-Styrylchromones
dc.subjectPhenolic antioxidants
dc.subjectAntioxidants
dc.subjectAntioxidant action mechanisms
dc.subjectPhysicochemical parameters
dc.titleA theoretical evaluation on free radical scavenging activity of 3-styrylchromone derivatives: the DFT study
dc.typeArticle

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