Through experimental information available from antioxidant assays of seventeen anthocyanins, and six common anthocyanidins, quantitative structure-activity relationships (QSAR) have been established in the present work. The antioxidant bioactivity has been predicted in three different lipid environments: emulsified and bulk oil (methyl linoleate) (in vitro tests) at concentrations of 50 and 250 lM, and 50 lM of the inhibitor, respectively, and in human LDL (low-density lipoprotein; ''bad cholesterol'') (ex vivo test) at concentrations of 2.5, 10, and 25 lM of the inhibitor. Radical scavenging activity was predicted in the assay with the 1,1-diphenyl-2-picrylhydrazyl radical (DPPHÁ). The QSAR models developed for each test and concentration used allowed to obtain prospective information on the constitutional and topological molecular characteristics for anthocyanin/anthocyanidin compounds. Therefore, the antioxidant activity was predicted for twenty-one compounds with unknown experimental values, leading for some of them to a favorable predicted bioactivity.
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