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In Silico and In Vitro Study of Antioxidant Potential of Urolithins.

ABSTRACT: In this work, quantum chemical calculations based on density functional theory (DFT) were performed to predict the antioxidant potential of four bioactive gut microbiota metabolites of the natural polyphenols ellagitannins (ETs) and ellagic acid (EA), also known as urolithins (UROs). In order to evaluate their ability to counter the effect of oxidative stress caused by reactive oxygen species (ROS), such as the hydroperoxyl radical (^•OOH), different reaction mechanisms were investigated, considering water and lipid-like environments. Through our in silico results, it emerged that at physiological pH, the scavenging activity of all urolithins, except urolithin B, are higher than that of trolox and other potent antioxidants existing in nature, such as EA, α-mangostin, allicin, caffeine and melatonin. These findings were confirmed by experimental assays.

SUBMITTER: Marchese E

PROVIDER: S-EPMC10045577 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature

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In Silico and In Vitro Study of Antioxidant Potential of Urolithins.

Marchese Emanuela E Orlandi Valentina V Turrini Federica F Romeo Isabella I Boggia Raffaella R Alcaro Stefano S Costa Giosuè G

Antioxidants (Basel, Switzerland) 20230311 3

In this work, quantum chemical calculations based on density functional theory (DFT) were performed to predict the antioxidant potential of four bioactive gut microbiota metabolites of the natural polyphenols ellagitannins (ETs) and ellagic acid (EA), also known as urolithins (UROs). In order to evaluate their ability to counter the effect of oxidative stress caused by reactive oxygen species (ROS), such as the hydroperoxyl radical (<sup>•</sup>OOH), different reaction mechanisms were investigat ...[more]

PMID: 36978945

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In Silico and In Vitro Study of Antioxidant Potential of Urolithins.

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In Silico and In Vitro Study of Antioxidant Potential of Urolithins.

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