A follow-up on the hesperetin issue in modelling the first electrochemical oxidation potential and antioxidant activity of flavonoids

Miličević, Ante

doi:10.2478/aiht-2024-75-3823

Cited by 1 publication

(1 citation statement)

References 6 publications

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“…When methoxy group was set to be orthogonal to the B ring plane (filled circle), s(C)  AOSPRad of hesperetin fits the regression model, yielding R 2 = 0.930, S.E. = 0.053 and S.E.cv = 0.069 (picture taken from my previous paper [51]).…”

Section: Calculation Of Variablesmentioning

confidence: 99%

Flavonoid Oxidation Potentials and Antioxidant Activities-Theoretical Models Based on Oxidation Mechanisms and Related Changes in Electronic Structure

Miličević

2024

IJMS

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Herein, I will review our efforts to develop a comprehensive and robust model for the estimation of the first oxidation potential, Ep1, and antioxidant activity, AA, of flavonoids that would, besides enabling fast and cheap prediction of Ep1 and AA for a flavonoid of interest, help us explain the relationship between Ep1, AA and electronic structure. The model development went forward with enlarging the set of flavonoids and, that way, we had to learn how to deal with the structural peculiarities of some of the 35 flavonoids from the final calibration set, for which the Ep1 measurements were all made in our laboratory. The developed models were simple quadratic models based either on atomic spin densities or differences in the atomic charges of the species involved in any of the three main oxidation mechanisms. The best model takes into account all three mechanisms of oxidation, single electron transfer-proton transfer (SET-PT), sequential proton loss electron transfer (SPLET) and hydrogen atom transfer (HAT), yielding excellent statistics (R2 = 0.970, S.E. = 0.043).

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Section: Calculation Of Variablesmentioning

confidence: 99%