Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

Unveiling the Intimate Mechanism of the Crocin Antioxidant Properties by Radiolytic Analysis and Molecular Simulations

Version 1 : Received: 27 April 2023 / Approved: 27 April 2023 / Online: 27 April 2023 (09:55:53 CEST)

A peer-reviewed article of this Preprint also exists.

Gharib, S.A.; Archirel, P.; Adjei, D.; Belloni, J.; Mostafavi, M. Unveiling the Intimate Mechanism of the Crocin Antioxidant Properties by Radiolytic Analysis and Molecular Simulations. Antioxidants 2023, 12, 1202. Gharib, S.A.; Archirel, P.; Adjei, D.; Belloni, J.; Mostafavi, M. Unveiling the Intimate Mechanism of the Crocin Antioxidant Properties by Radiolytic Analysis and Molecular Simulations. Antioxidants 2023, 12, 1202.

Abstract

The successive steps of the oxidation mechanism of crocin, major compound of saffron, by the free OH• radical are investigated by the pulse radiolysis, steady-state (gamma) radiolysis methods and molecular simulations. The optical absorption properties of the transient species and their reaction rate constants are determined. The absorption spectrum of the oxidized radical of crocin resulting from the H-abstraction presents a maximum at 678 nm and a band at 441 nm, almost as intense as that of crocin. The spectrum of the covalent dimer of this radical contains an intense band at 441 nm and a weaker one at 330 nm. The final oxidized crocin, issued from radical disproportionation, absorbs weaker with a maximum at 330 nm. The molecular simulation results suggest that the OH• radical is electrostatically attracted by the terminal sugar and is scavenged predominantly by the neighbor methyl site of the polyene chain as in a sugar-driven mechanism. Based on detailed experimental and theoretical investigations, the antioxidant properties of crocin are highlighted.

Keywords

crocin; antioxidant properties; pulse radiolysis; gamma radiolysis; molecular simulation; mechanism.

Subject

Chemistry and Materials Science, Physical Chemistry

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