The antioxidant capacity of myricetin. A molecular electrostatic potential analysis based on DFT calculations

Two conformers of myricetin obtained through a rotation of a dihedral angle were characterized by the use of molecular electrostatic potential through DFT calculations. Results revealed that the pyrogallol group provides its characteristic antioxidant capacity in such a way that when one conformer predominates, it exhibits a more propensity to be attacked onto the pyrogallol group by electrophiles. When the second conformer predominates, there is a less difference in reactivity between the hydroxyl group located at the position number 7 (A ring of myricetin) and the pyrogallol group. Both reactive sites of myricetin change in the same order of magnitude.