QSPR/QSAR Modelling of the Antioxidant Properties of Some Flavonoids

Several methods exist when one seeks to experimentally evaluate the antioxidant properties of a natural bioactive substance. In the case of flavonoids, the methods used are mainly based on the experimental determination of the percentage of inhibition (IC50 ) or the redox potential (E). In the present book, a prediction study of the redox potential E and the logIC inhibitory concentration50 was performed, by the semi-empirical method AM1, HF and by the DFT functionals M05-2X and B3LYP, in each of the bases 6-311G (d, p), 6-311++G (d, p) and cc-pVTZ. At the end of the study, five QSPR models were validated and retained, one for the prediction of the redox potential and four for the prediction of the inhibitory concentration.