Spectroscopic and DFT techniques on the mechanism of scavenging •OH radicals by crocin.

ABSTRACT: This study employed a combined experimental and theoretical approach to elucidate the mechanism of crocin-mediated hydroxyl radical (·OH) scavenging. UV-vis spectroscopy revealed that crocin achieved 32% DPPH radical scavenging efficiency within 60 minutes. Nuclear magnetic resonance (NMR) analysis demonstrated the merging of C5 and C14 proton doublets into a singlet post-reaction, indicating enhanced symmetry in the chemical environment. Computational results indicated a minimal energy gap (0.12 eV) between the LUMO level of crocin and the HOMO level of ·OH, supporting an electron-transfer mechanism. Electrostatic potential and Fukui function analyses localized nucleophilic active sites at C3 and C5 near the conjugated chain methyl groups. Transition state calculations revealed that the a

SUBMITTER: Qu M 

PROVIDER: S-EPMC12539732 | biostudies-literature | 2025

REPOSITORIES: biostudies-literature