Naslov
Estimation of Antioxidative Capacity of Anthrarufin

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

Vrsta, podvrsta i kategorija rada
Radovi u zbornicima skupova, cjeloviti rad (in extenso), znanstveni

Izvornik
SEECCM 2017 Fourth South-East European Conference on Computational Mechanics 3-4th July 2017 Kragujevac BOOK OF PROCEEDINGS / Kojić, Miloš ; Papadrakakis, Manolis ; Filipović, Nenad - Kragujevac, 2018, 355-363

ISBN
978-86-921243-0-3

Skup
4th South-East European Conference on Computational Mechanics

Mjesto i datum
Kragujevac, Srbija, 03.07.2017. - 04.07.2017

Vrsta sudjelovanja
Predavanje

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
potency, Thermodynamical parameters, HAT, SPLET

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA