Theoretical study of the antioxidant capacity of the flavonoids present in the Annona muricata (Soursop) leaves

María F. Manrique-de-la-Cuba, Pamela Gamero-Begazo, Diego E. Valencia, Haruna L. Barazorda-Ccahuana, Badhin Gómez

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6 Scopus citations

Abstract

A theoretical approach was used to evaluate the antioxidant capacity of 20 flavonoids reported in Annona muricata leaves. The theoretical study was at the GGA level using the wB97XD functional and the cc-pvtz basis set. The calculations were performed in gas phase and implicit solvent phase. The flavonol robinetin (03c) and the flavanol gallocatechin (01c) are species that exhibited the best antioxidant capacity in the HAT, SEPT, and SPLET mechanisms. On the other hand, in the SET I mechanism, flavonol quercetin (03b) was the best, and in the SET II mechanism, the most favored species is the flavanol catechin (01a). However, these species do not achieve to overcome the antioxidant capacity presented by the Trolox.

Original languageEnglish
Article number200
JournalJournal of Molecular Modeling
Volume25
Issue number7
DOIs
StatePublished - 1 Jul 2019

Keywords

  • Annona muricata
  • DFT
  • Flavonoids
  • GGA
  • HAT
  • SEPT
  • SET
  • SPLET
  • Soursop

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