Please use this identifier to cite or link to this item: https://scidar.kg.ac.rs/handle/123456789/11553
Title: Free radical scavenging potency of quercetin catecholic colonic metabolites: Thermodynamics of 2H<sup>+</sup>/2e<sup>−</sup> processes
Authors: Amić A.
Luĉić B.
Stepanić, Višnja
Marković, Zoran
Markovic, Svetlana
Dimitrić Marković J.
Amic D.
Issue Date: 2017
Abstract: © 2016 Elsevier Ltd Reaction energetics of the double (2H+/2e−), i.e., the first 1H+/1e− (catechol → phenoxyl radical) and the second 1H+/1e− (phenoxyl radical → quinone) free radical scavenging mechanisms of quercetin and its six colonic catecholic metabolites (caffeic acid, hydrocaffeic acid, homoprotocatechuic acid, protocatechuic acid, 4-methylcatechol, and catechol) were computationally studied using density functional theory, with the aim to estimate the antiradical potency of these molecules. We found that second hydrogen atom transfer (HAT) and second sequential proton loss electron transfer (SPLET) mechanisms are less energy demanding than the first ones indicating 2H+/2e− processes as inherent to catechol moiety. The Gibbs free energy change for reactions of inactivation of selected free radicals indicate that catecholic colonic metabolites constitute an efficient group of more potent scavengers than quercetin itself, able to deactivate various free radicals, under different biological conditions. They could be responsible for the health benefits associated with regular intake of flavonoid-rich diet.
URI: https://scidar.kg.ac.rs/handle/123456789/11553
Type: article
DOI: 10.1016/j.foodchem.2016.09.018
ISSN: 0308-8146
SCOPUS: 2-s2.0-84988025491
Appears in Collections:Faculty of Science, Kragujevac
Institute for Information Technologies, Kragujevac

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