QSAR studies of the antioxidant activity of anthocyanins

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 environ...

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Autores principales: Duchowicz, Pablo Román, Szewczuk, Nicolás Alejandro, Pomilio, Alicia B.
Formato: Articulo
Lenguaje:Inglés
Publicado: 2019
Materias:
Química
Anthocyanins
Antioxidant activity
Quantitative structure–activity relationships
Molecular descriptors
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/127041
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-127041
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Química
Anthocyanins
Antioxidant activity
Quantitative structure–activity relationships
Molecular descriptors
spellingShingle Química
Anthocyanins
Antioxidant activity
Quantitative structure–activity relationships
Molecular descriptors
Duchowicz, Pablo Román
Szewczuk, Nicolás Alejandro
Pomilio, Alicia B.
QSAR studies of the antioxidant activity of anthocyanins
topic_facet Química
Anthocyanins
Antioxidant activity
Quantitative structure–activity relationships
Molecular descriptors
description 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.
format Articulo
Articulo
author Duchowicz, Pablo Román
Szewczuk, Nicolás Alejandro
Pomilio, Alicia B.
author_facet Duchowicz, Pablo Román
Szewczuk, Nicolás Alejandro
Pomilio, Alicia B.
author_sort Duchowicz, Pablo Román
title QSAR studies of the antioxidant activity of anthocyanins
title_short QSAR studies of the antioxidant activity of anthocyanins
title_full QSAR studies of the antioxidant activity of anthocyanins
title_fullStr QSAR studies of the antioxidant activity of anthocyanins
title_full_unstemmed QSAR studies of the antioxidant activity of anthocyanins
title_sort qsar studies of the antioxidant activity of anthocyanins
publishDate 2019
url http://sedici.unlp.edu.ar/handle/10915/127041
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AT szewczuknicolasalejandro qsarstudiesoftheantioxidantactivityofanthocyanins
AT pomilioaliciab qsarstudiesoftheantioxidantactivityofanthocyanins
bdutipo_str Repositorios
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