QSAR studies of the antioxidant activity of anthocyanins

DUCHOWICZ, PABLO R.; SZEWCZUK, NICOLÁS A.; POMILIO, ALICIA B.

JOURNAL OF FOOD SCIENCE AND TECHNOLOGY-MYSORE

ASSOC FOOD SCIENT TECHN INDIA

Año: 2019

0022-1155

Through experimental information available from antioxidant assays of seventeen anthocyanins, and six common anthocyanidins, quantitative structure?activityrelationships (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 (DPPH). The QSAR models developed for each test and concentration used allowed to obtainprospective 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.