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Назив: Impact of the phenolic O-H: Vs. C-ring C-H bond cleavage on the antioxidant potency of dihydrokaempferol
Аутори: Amić, Ana
Milenkovic, Dejan
Marković, Zoran
Cagardová, Denisa
Rodríguez-Guerra Pedregal, Jaime
Dimitrić Marković Jasmina
Датум издавања: 2021
Сажетак: Kinetics and thermodynamics of the phenolic O-H and the C-ring C-H bond breaking in dihydrokaempferol, a natural flavonoid compound, was investigated using a density functional based approach. The rate constants calculated using the variational transition state theory with multidimensional tunneling corrections indicate 4′-OH phenolic hydrogen as operative in the inactivation of a hydroperoxyl radical (OOH). The proton coupled electron transfer (PCET) mechanism appears as preferred in O-H bond breaking by OOH, while the hydrogen atom transfer (HAT) mechanism is involved in the C-H bond cleavage. Comparison of the antioxidant potency of dihydrokaempferol vs. kaempferol proves the superiority of the latter and the negligible role of the C-ring hydrogens of dihydrokaempferol in radical scavenging. The obtained results confirm the traditional view that O-H groups of polyphenols are responsible for radical inactivation contrary to recent proposals that the aliphatic C-ring hydrogens also contribute to this activity.
URI: https://scidar.kg.ac.rs/handle/123456789/13662
Тип: article
DOI: 10.1039/d1nj00690h
ISSN: 1144-0546
SCOPUS: 2-s2.0-85105889337
Налази се у колекцијама:Institute for Information Technologies, Kragujevac

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