Modeling and Statistical Analysis of DPPH Scavenging Activity of Phenolics

Investigations addressing correlation between antioxidant activity and theoretical descriptors are plentiful in the literature. This task is quite ambitious, bearing in mind the rather complicated interactions in living cells. In this study we have tried to simplify the problem by looking for direct correlations between calculated characteristics and scavenging activity, neglecting the specificity of cellular environment. To address the problem of antioxidant activity, a set of 20 phenolic compounds and their phenoxyl radicals were investigated at the unrestricted B3LYP level of theory using the 6-31+G(d,p) basis set. Three important descriptors of the considered compounds were related to the results of the DPPH scavenging activity. Significant linear correlations were obtained in several cases.