Exploring quantitative structure–activity relationship studies of antioxidant phenolic compounds obtained from traditional Chinese medicinal plants

Abstract

In the present work, quantitative structure–activity relationship (QSAR) models have been built for a wide variety of antioxidant phenolic compounds obtained from traditional Chinese medicinal plants, with their Trolox equivalent antioxidant capacity measured using 1,1-diphenyl-2-picrylhydrazyl (DPPH) radical and 2,2′-azinobis-(3-ethylbenzothiazoline-6-sulphonic acid) radical (ABTS√+) assay methods. Non-linear models obtained using genetic partial least-squares technique were acceptable both in terms of internal and external predictivity. Validation of developed models using metrics and randomisation technique yielded results indicating the predictivity and robustness, respectively, of the developed models. The models signify that the presence of ketonic oxygen within the molecular structure favours their antioxidant activity. In addition, the number of hydroxyl groups, extent of branching, degree of methoxylation and the number of methyl and methylene substituents also dictate the antioxidant activity of these molecules. Thus, the QSAR models developed here can be utilised for the antioxidant activity prediction of a new series of molecules.