DFT Study of the Direct Radical Scavenging Potency of Two Natural Catecholic Compounds.

ABSTRACT: To ascertain quercetin's and rooperol's potency of H-atom donation to CH₃OO^• and HOO^•, thermodynamics, kinetics and tunnelling, three forms of chemical reaction control, were theoretically examined. In lipid media, H-atom donation from quercetin's catecholic OH groups via the proton-coupled electron transfer (PCET) mechanism, is more relevant than from C-ring enolic moiety. Amongst rooperol's two catecholic moieties, H-atom donation from A-ring OH groups is favored. Allylic hydrogens of rooperol are poorly abstractable via the hydrogen atom transfer (HAT) mechanism. Kinetic analysis including tunnelling enables a more reliable prediction of the H-atom donation potency of quercetin and rooperol, avoiding the pitfalls of a solely thermodynamic approach. Obtai

SUBMITTER: Amic A 

PROVIDER: S-EPMC9697371 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature