A novel method for predicting antioxidant activity based on amino acid structure.

Epidemiological studies show a positive correlation between oxidative stress and chronic disease development such as heart disease and cancer. While several antioxidant compounds with varying physical and chemical characteristics are able to reduce oxidative stress in biological systems, relatively few studies have been performed to examine the structural characteristics that produce potent antioxidants. We examined 20 essential and non-essential amino acids using the ORAC assay and used a simplest-case amino acid model to gather data to make predictions regarding the antioxidant activity of non-amino acid compounds; we also tested our findings on chalcone and nitrone data from the current literature. We observed that the sp(2)-hybridized carbons were the most consistent predictors of antioxidant activity in all groups. Valence electron to carbon ratio and length of conjugated double bond groups also emerged as important structural characteristics. Further testing may help to elucidate more accurate trends, as well as nonlinear relationships.