Antioxidative and Inhibitor Activity of Alizarin-2-Glycoside
Antioksidativna i inhibitorska aktivnost Alizarin-2-glikozida
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Author
Avdovic, Edina
Jeremic, Svetlana
Amic, Ana
Pirkovic, Marijana
Milenkovic, Dejan
Djorovic, Jelena
Markovic, Zoran
Keywords
alizarin-2-glycosideantioxidant activity
DFT
enthalpy
P-glycoprotein
antioksidativna aktivnost
entalpija
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In this paper was investigated the antioxidative activity of alizarin-2-glycoside. All results were obtained using the DFT method. For calculations, the M06-2X method was used in combination with the 6-311++G(d,p) base set. Water was used as a solvent. The values of enthalpy were used as thermodynamic parameters on the basis of which the antioxidative capacity of alizarin-2-glycoside was evaluated. The Molecular Docking method was used for assessing the ability of alizarin-2-glycoside to inhibit the negative effect of P-glycoprotein. U ovom radu je ispitana antioksidativna aktivnost alizarin-2-glikozida. Svi rezultati dobijeni su primenom DFT metode. Za izračunavanja je korišćena M06-2X metoda u kombinaciji sa 6-311++G(d,p) bazisnim skupom. Kao rastvarač korišćena je voda. Vrednosti entalpija korišćene su kao termodinamički parametri na osnovu kojih je procenjen antioksidativni kapacitet alizarin-2-glikozida. Molecular Docking metodom procenjena je sposobnost alizarin-2-glikozida da inhibira negativan uticaj P-glikoproteina.