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Estimation of Antioxidative Capacity of Anthrarufin (CROSBI ID 649984)

Prilog sa skupa u zborniku | sažetak izlaganja sa skupa | međunarodna recenzija

Jeremić, Svetlana ; Dolićanin, Zana ; Đorović, Jelena ; Amić, Ana ; Stanojević Pirković, Marijana ; Marković, Zoran Estimation of Antioxidative Capacity of Anthrarufin // 4th South-East European Conference on Computational Mechanics Book of Abstracts. Kragujevac, 2017. str. 25-25

Podaci o odgovornosti

Jeremić, Svetlana ; Dolićanin, Zana ; Đorović, Jelena ; Amić, Ana ; Stanojević Pirković, Marijana ; Marković, Zoran

engleski

Estimation of Antioxidative Capacity of Anthrarufin

Anthrarufin is a derivate of anthraquinone with hydroxyl groups in positions 1 and 5. It is already evaluated as a potential antioxidant. In this paper we estimate thermodynamical possibility of anthrarufin to form stable radical, and to scavenge free radicals. Due to that, optimal geometries of all reactive species that can be obtained during radical reactions are calculated using M06-2X/6- 311++G(d, p) level of theory. Based on enthalpy values, it is estimated that, among three possible conformers of anthrarufin, the most stable is the one with two intramolecular hydrogen bonds. It is found that anthrarufin can form radical and diradical moieties in gas phase by homolytic cleavage of O‒H bond. To investigate scavenger potency of anthrarufin in reaction with free radicals:●OH, ●OCH3, ●OOH, CH3OO● and O2●‒ are chosen to be inspected. It is found that anthrarufin scavenge ●OH and ●OCH3 following HAT and SPLET mechanisms. Toward residual free radicals, anthrarufin is inactive.

Anthrarufin, Antioxidative potency, Thermodynamical parameters, HAT, SPLET

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Podaci o prilogu

25-25.

2017.

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objavljeno

978-86-921243-0-3

Podaci o matičnoj publikaciji

4th South-East European Conference on Computational Mechanics Book of Abstracts

Kragujevac:

Podaci o skupu

4th South-East European Conference on Computational Mechanics

predavanje

03.07.2017-04.07.2017

Kragujevac, Srbija

Povezanost rada

Kemija