Estimation of Antioxidative Capacity of Anthrarufin (CROSBI ID 649984)
Prilog sa skupa u zborniku | sažetak izlaganja sa skupa | međunarodna recenzija
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.
nije evidentirano
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