info:eu-repo/semantics/article
QSAR studies of the antioxidant activity of anthocyanins
Fecha
2019-12Registro en:
Duchowicz, Pablo Román; Szewczuk, Nicolas Alejadro; Pomilio, Alicia Beatriz; QSAR studies of the antioxidant activity of anthocyanins; Association of Food Scientists and Technologists of India; Journal of Food Science and Technology; 56; 12; 12-2019; 5518-5530
0022-1155
CONICET Digital
CONICET
Autor
Duchowicz, Pablo Román
Szewczuk, Nicolas Alejadro
Pomilio, Alicia Beatriz
Resumen
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 μM, and 50 μM of the inhibitor, respectively, and in human LDL (low-density lipoprotein; “bad cholesterol”) (ex vivo test) at concentrations of 2.5, 10, and 25 μM 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.