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Kazaeva A.N., Kobzev G.I., Sviridovа T.G., Gryazeva I.V., Sviridov A.P.
STUDY OF THE MECHANISM OF PRO– AND ANTIOXIDANT ACTIVITY OF 1,3-DIHYDROXY-5-METHYLBENZENE [№ 10 ' 2013]
Method MCSCF (multiconfiguration self-consistent field method) simulated the interaction of 1,3-dihydroxy-5-methylbenzene (C1-AHB) and its phenoxyl radical (C1-AHB) with some reactive forms of oxygen. According to the results of quantum chemical calculations of activation barriers of direct and inverse reactions shown antioxidant activity of C1-AHB towards hydroxyl (OH), hydroperoxide (HO2) radicals and singlet oxygen 1O2 and the predicted antioxidant phenoxyl radical C1-AHB against hydroperoxide radical HO2. At the same time the opportunity of pro-oxidant effect of C1-AHB against singlet oxygen 1O21Δg) to generate a response in the last 1C1-AHB + 1HO2 = 1C1-AHB + 1O2. The calculated data are experimentally confirmed in a model system "Peroxidase — H2O2 — Luminol".


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Sergey Aleksandrovich
MIROSHNIKOV

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© Электронное периодическое издание: ВЕСТНИК ОГУ on-line (VESTNIK OSU on-line), ISSN on-line 1814-6465
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Учредитель: Оренбургский государственный университет (ОГУ)
Главный редактор: С.А. Мирошников
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