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About: On the radical scavenging activity of isoflavones: thermodynamics of O–H bond cleavage Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	We have performed Density Functional Theory B3LYP/6-311++G calculations of reaction enthalpies of antioxidant action mechanisms for nine isoflavones. O–H bond dissociation enthalpies, ionization potentials, proton dissociation enthalpies, proton affinities and electron transfer enthalpies related to Hydrogen Atom Transfer (HAT), Single Electron Transfer-Proton Transfer (SET-PT) and Sequential Proton-Loss Electron-Transfer (SPLET) mechanisms were investigated in gas- and solution-phases. Studies on the radical scavenging ability of isoflavones, contrary to various flavonoids, are still scarce. Thus, understanding of its thermodynamics can be considered beneficial. The selection of isoflavones (daidzein, formononetin, genistein, biochanin A, prunetin, 6-hydroxydaidzein, glycitein, orobol and santal) enables us to evaluate the effects of various structural features, such as the presence of methoxy (4-OMe, 6-OMe, 7-OMe) and hydroxy (3-OH, 5-OH, 6-OH) groups, on studied reaction enthalpies. The obtained results show that HAT can be attributed predominantly to the B ring, while SPLET takes place preferentially in the A ring, as was also indicated in experimental works. We have performed Density Functional Theory B3LYP/6-311++G calculations of reaction enthalpies of antioxidant action mechanisms for nine isoflavones. O–H bond dissociation enthalpies, ionization potentials, proton dissociation enthalpies, proton affinities and electron transfer enthalpies related to Hydrogen Atom Transfer (HAT), Single Electron Transfer-Proton Transfer (SET-PT) and Sequential Proton-Loss Electron-Transfer (SPLET) mechanisms were investigated in gas- and solution-phases. Studies on the radical scavenging ability of isoflavones, contrary to various flavonoids, are still scarce. Thus, understanding of its thermodynamics can be considered beneficial. The selection of isoflavones (daidzein, formononetin, genistein, biochanin A, prunetin, 6-hydroxydaidzein, glycitein, orobol and santal) enables us to evaluate the effects of various structural features, such as the presence of methoxy (4-OMe, 6-OMe, 7-OMe) and hydroxy (3-OH, 5-OH, 6-OH) groups, on studied reaction enthalpies. The obtained results show that HAT can be attributed predominantly to the B ring, while SPLET takes place preferentially in the A ring, as was also indicated in experimental works. (en)
Title	On the radical scavenging activity of isoflavones: thermodynamics of O–H bond cleavage On the radical scavenging activity of isoflavones: thermodynamics of O–H bond cleavage (en)
skos:prefLabel	On the radical scavenging activity of isoflavones: thermodynamics of O–H bond cleavage On the radical scavenging activity of isoflavones: thermodynamics of O–H bond cleavage (en)
skos:notation	RIV/61388955:_____/13:00393166!RIV14-GA0-61388955
http://linked.open...avai/predkladatel	Ústav fyzikální chemie J. Heyrovského AV ČR, v.v.i.
http://linked.open...avai/riv/aktivita	I P
http://linked.open...avai/riv/aktivity	I, P(GA203/09/0422)
http://linked.open...iv/cisloPeriodika	26
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Lengyel, Jozef
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav fyzikální chemie J. Heyrovského AV ČR, v.v.i.
http://linked.open...dnocenehoVysledku	93947
http://linked.open...ai/riv/idVysledku	RIV/61388955:_____/13:00393166
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	LOSS ELECTRON-TRANSFER; DISSOCIATION ENTHALPIES; ANTIOXIDANT PROPERTIES (en)
http://linked.open.../riv/klicoveSlovo	ANTIOXIDANT PROPERTIES DISSOCIATION ENTHALPIES LOSS ELECTRON-TRANSFER
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[8548D2DB1389]
http://linked.open...i/riv/nazevZdroje	Physical Chemistry Chemical Physics
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...vavai/riv/projekt	Study of photochemical processes in free nanoparticles of atmospheric and biophysical relevance
http://linked.open...UplatneniVysledku	2013
http://linked.open...v/svazekPeriodika	15
http://linked.open...iv/tvurceVysledku	Lengyel, Jozef Klein, E. Rimarčík, J. Vagánek, A.
http://linked.open...ain/vavai/riv/wos	000320321600037
issn	1463-9076
number of pages	9 (xsd:int)
http://bibframe.org/vocab/doi	10.1039/c3cp00095h

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