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

Samir Kenouche, Claudia Sandoval-Yañez, Jorge I. Martínez-Araya

Research output: Contribution to journalArticlepeer-review

18 Citations (Scopus)

Abstract

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.

Original languageEnglish
Article number139708
JournalChemical Physics Letters
Volume801
DOIs
Publication statusPublished - 16 Aug 2022

Keywords

  • Antioxidant capacity
  • Electrophilic attack
  • Molecular electrostatic potential
  • Myricetin
  • Pyrogallol group

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

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