QSAR studies of the antioxidant activity of anthocyanins.

ABSTRACT: 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 ?M, and 50 ?M of the inhibitor, respectively, and in human LDL (low-density lipoprotein; "bad cholesterol") (ex vivo test) at concentrations of 2.5, 10, and 25 ?M of the inhibitor. Radical scavenging activity was predicted in the assay with the 1,1-diphenyl-2-picrylhydrazyl radical (DPPH·). 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.

SUBMITTER: Duchowicz PR 

PROVIDER: S-EPMC6838287 | biostudies-literature | 2019 Dec

REPOSITORIES: biostudies-literature