engleski

A model for the estimation of the first oxidation potential of polyphenols

This study developed linear model for the estimation of the first oxidation potential, Ep1, for seven polyphenolic compounds (myricetin (Myr), dihydromyricetin (DhMyr), epigallocatechin-3-gallate (EGCG), epigallocatechin (EGC), gallic acid (GA), epicatechin-3-gallate (ECG) and epicatechin (EC)) at different pH values. As descriptors, we used the number of vicinal (Nv) and non-vicinal (Nnv) OH groups, the number of OH neighbouring pairs (Nch), the total number of OH groups (NOH), and pH. The common model for pH = 2, 3, 5, 6, and 7: Ep1 = 0.06(1) Nv – 0.148(9) Nnv – 0.21(2) Nch + 0.055(7) NOH – 0.061(1) pH + 0.83(1) yielded r = 0.995, S.E. = 0.013, S.E. = 0.016.

flavonoids ; molecular modelling ; QSAR/QSPR

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