Primary and secondary antioxidant properties of scutellarin and scutellarein in water and lipid-like environments: A theoretical investigation

Abstract

The scavenging capability of scutellarin flavonoid against the OOH radical has been studied, at Density Functional level of theory, by considering different reaction mechanisms in both lipid-like and water media. In water phase, the neutral and charged species present in solution, identified from the computed pKa equilibria, have been determined. Furthermore, the complexation ability of Scutellarin and its metabolite scutellarein with respect to the Cu2+ and Fe3+ ions has been determined at the same level of theory. From the obtained rate constants results that scutellarin is a better Fe(III) ligand while scutellarein show a revers behavior. The glucuronidation process affect both the primary and secondary antioxidant properties of the systems.