A DFT Study on the Kinetics of HOO^•, CH₃OO^•, and O₂^•- Scavenging by Quercetin and Flavonoid Catecholic Metabolites.

ABSTRACT: Reaction kinetics have been theoretically examined to ascertain the potency of quercetin (Q) and flavonoid catecholic metabolites 1-5 in the inactivation of HOO^•, CH₃OO^•, and O₂^•- under physiological conditions. In lipidic media, the koverallTST/Eck rate constants for the proton-coupled electron transfer (PCET) mechanism indicate the catecholic moiety of Q and 1-5 as the most important in HOO^• and CH₃OO^• scavenging. 5-(3,4-Dihydroxyphenyl)-γ-valerolactone (1) and alphitonin (5) are the most potent scavengers of HOO^• and CH₃OO^•, respectively. The koverallMf rate constants, representing actual behavior in aqueous medi

SUBMITTER: Amic A 

PROVIDER: S-EPMC10295791 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature