Theoretical Study of Antioxidant and Prooxidant Potency of Protocatechuic Aldehyde.

ABSTRACT: In this study, the antioxidant and prooxidant potency of protocatechuic aldehyde (PCA) was evaluated using density functional theory (DFT). The potency of direct scavenging of hydroperoxyl (HOO^•) and lipid peroxyl radicals (modeled by vinyl peroxyl, H₂C=CHOO^•) involved in lipid peroxidation was estimated. The repair of oxidative damage in biomolecules (lipids, proteins and nucleic acids) and the prooxidant ability of PCA phenoxyl radicals were considered. The repairing potency of PCA was investigated for damaged tryptophan, cysteine, leucine, DNA base guanine and linolenic acid. The thermodynamics and kinetics of the single electron transfer (SET) and formal hydrogen atom transfer (fHAT) mechanisms underlying the studied processes were investigated under ph

SUBMITTER: Amic A 

PROVIDER: S-EPMC11721355 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature