A DFT study on OH radical scavenging activities of eriodictyol, Isosakuranetin and pinocembrin

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dc.contributor.authorErdoğan, Şaban
dc.contributor.authorÖzbakır ışın, Dilara
dc.date.accessioned2022-05-13T11:54:00Z
dc.date.available2022-05-13T11:54:00Z
dc.date.issued2021tr
dc.departmentFen Fakültesitr
dc.description.abstractFlavonoids are natural compounds with antioxidant properties that have positive effects on human health, which reduce toxic effects of reactive oxygen species (ROS) and partially oxidative damage. In the work, the density functional theory (DFT/BMK) calculations were performed for antioxidant activity evaluation of pinocembrin (P), isosakuranetin (I) and eriodictyol (E). Four main mechanisms were examined: hydrogen atom transfer (HAT), radical adduct formation (RAF), single electron transfer-proton transfer (SET-PT) and Sequential proton loss electron transfer (SPLET). HAT and SPLET are thermodynamically the most probable process in gas phase and water. The three flavonoids examined + •OH HAT and RAF mechanisms for each possible location were investigated theoretically for the first time. The results were discussed by considering thermodynamic, kinetic and structural data of various reaction paths using IRC approach.tr
dc.identifier.citationŞaban Erdoğan & Dilara Özbakır Işın (2021) A DFT study on OH radical scavenging activities of eriodictyol, Isosakuranetin and pinocembrin, Journal of Biomolecular Structure and Dynamics, DOI: 10.1080/07391102.2021.1950572tr
dc.identifier.doi10.1080/07391102.2021.1950572en_US
dc.identifier.endpage10tr
dc.identifier.pmid34286668en_US
dc.identifier.scopus2-s2.0-85111139209en_US
dc.identifier.scopusqualityN/A
dc.identifier.startpage1tr
dc.identifier.urihttps://hdl.handle.net/20.500.12418/13059
dc.identifier.wosWOS:000675279300001en_US
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.language.isoenen_US
dc.relation.ispartofJournal of Biomolecular Structure and Dynamicsen_US
dc.relation.publicationcategoryUluslararası Hakemli Dergide Makale - Kurum Öğretim Elemanıtr
dc.rightsinfo:eu-repo/semantics/closedAccesstr
dc.titleA DFT study on OH radical scavenging activities of eriodictyol, Isosakuranetin and pinocembrinen_US
dc.typeArticleen_US

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