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dc.creatorDimitrić Marković, Jasmina M.
dc.creatorMarkovic, Zoran S.
dc.creatorBrdaric, Tanja P.
dc.creatorPavelkić, Vesna
dc.creatorJadranin, Milka
dc.date.accessioned2019-01-30T17:27:18Z
dc.date.available2019-01-30T17:27:18Z
dc.date.issued2011
dc.identifier.issn0308-8146
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/857
dc.description.abstractCombined spectroscopic (UV/visible, Raman, MS) and theoretical approaches were used to assess interaction of iron(III) with quercetin and baicalein in aqueous buffered solutions. Obtained results implicated formation of two iron quercetin complexes, with pH-dependent stoichiometries of 1:2 and 1:1, and one iron baicalein complex with stoichiometry of 1:1. Results of vibrational analysis and theoretical calculations implicated 3-hydroxy-4-carbonyl and the 3'-hydroxy-4'-hydroxy group of catechol as chelating sites for quercetin. For baicalein 5-hydroxy-6-hydroxy group is energetically the most favourable, although 5-hydroxy-4-carbonyl and 6-hydroxy-7-hydroxy chelating sites are energetically similar. Antiradical activity. reaction stoichiometry and number of inactivated DPPH molecules per mole of antioxidant indicated quercetin as a better antioxidant than its iron complex, baicalein and iron baicalein complex. The same structural features appeared to be important both in complexation and antioxidant activity. The equilibrium geometries, optimised using the B3LYP/6-31G (d, p) level of theory, predicted structural modifications between the ligand molecules in free state and in the complex structures. Correlation between experimental and theoretical results was very good.en
dc.publisherElsevier Sci Ltd, Oxford
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172015/RS//
dc.rightsrestrictedAccess
dc.sourceFood Chemistry
dc.subjectBaicaleinen
dc.subjectQuercetinen
dc.subjectIron(III) complex formationen
dc.subjectElectronic, mass and Raman spectraen
dc.subjectDPPH testen
dc.subjectB3LYP/6-31G (d, p) level of theoryen
dc.titleIron complexes of dietary flavonoids: Combined spectroscopic and mechanistic study of their free radical scavenging activityen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractПавелкиц, Весна М.; Брдариц, Тања П.; Јадранин, Милка; Марковиц, Зоран С.; Димитрић Марковић, Јасмина М.;
dc.citation.volume129
dc.citation.issue4
dc.citation.spage1567
dc.citation.epage1577
dc.citation.other129(4): 1567-1577
dc.citation.rankaM21
dc.identifier.doi10.1016/j.foodchem.2011.06.008
dc.identifier.rcubConv_2657
dc.identifier.scopus2-s2.0-80051795142
dc.identifier.wos000294979600033
dc.type.versionpublishedVersion


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