In Silico and In Vitro Study of Antioxidant Potential of Urolithins
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 eva...
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| Format: | Article |
| Language: | English |
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MDPI AG
2023-03-01
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| Series: | Antioxidants |
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| Online Access: | https://www.mdpi.com/2076-3921/12/3/697 |
| _version_ | 1797613786824179712 |
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| author | Emanuela Marchese Valentina Orlandi Federica Turrini Isabella Romeo Raffaella Boggia Stefano Alcaro Giosuè Costa |
| author_facet | Emanuela Marchese Valentina Orlandi Federica Turrini Isabella Romeo Raffaella Boggia Stefano Alcaro Giosuè Costa |
| author_sort | Emanuela Marchese |
| collection | DOAJ |
| description | 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 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. |
| first_indexed | 2024-03-11T07:00:35Z |
| format | Article |
| id | doaj.art-754c8a983a4949b88041abf578338560 |
| institution | Directory Open Access Journal |
| issn | 2076-3921 |
| language | English |
| last_indexed | 2024-03-11T07:00:35Z |
| publishDate | 2023-03-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Antioxidants |
| spelling | doaj.art-754c8a983a4949b88041abf5783385602023-11-17T09:18:30ZengMDPI AGAntioxidants2076-39212023-03-0112369710.3390/antiox12030697In Silico and In Vitro Study of Antioxidant Potential of UrolithinsEmanuela Marchese0Valentina Orlandi1Federica Turrini2Isabella Romeo3Raffaella Boggia4Stefano Alcaro5Giosuè Costa6Dipartimento di Scienze della Salute, Università degli Studi “Magna Græcia” di Catanzaro, Campus “S. Venuta”, Viale Europa, 88100 Catanzaro, ItalyDipartimento di Farmacia, Università degli Studi di Genova, Viale Cembrano 4, 16148 Genova, ItalyDipartimento di Farmacia, Università degli Studi di Genova, Viale Cembrano 4, 16148 Genova, ItalyDipartimento di Scienze della Salute, Università degli Studi “Magna Græcia” di Catanzaro, Campus “S. Venuta”, Viale Europa, 88100 Catanzaro, ItalyDipartimento di Farmacia, Università degli Studi di Genova, Viale Cembrano 4, 16148 Genova, ItalyDipartimento di Scienze della Salute, Università degli Studi “Magna Græcia” di Catanzaro, Campus “S. Venuta”, Viale Europa, 88100 Catanzaro, ItalyDipartimento di Scienze della Salute, Università degli Studi “Magna Græcia” di Catanzaro, Campus “S. Venuta”, Viale Europa, 88100 Catanzaro, ItalyIn 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 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.https://www.mdpi.com/2076-3921/12/3/697antioxidant mechanismurolithinsDFTkinetic constantsDPPHFRAP |
| spellingShingle | Emanuela Marchese Valentina Orlandi Federica Turrini Isabella Romeo Raffaella Boggia Stefano Alcaro Giosuè Costa In Silico and In Vitro Study of Antioxidant Potential of Urolithins Antioxidants antioxidant mechanism urolithins DFT kinetic constants DPPH FRAP |
| title | In Silico and In Vitro Study of Antioxidant Potential of Urolithins |
| title_full | In Silico and In Vitro Study of Antioxidant Potential of Urolithins |
| title_fullStr | In Silico and In Vitro Study of Antioxidant Potential of Urolithins |
| title_full_unstemmed | In Silico and In Vitro Study of Antioxidant Potential of Urolithins |
| title_short | In Silico and In Vitro Study of Antioxidant Potential of Urolithins |
| title_sort | in silico and in vitro study of antioxidant potential of urolithins |
| topic | antioxidant mechanism urolithins DFT kinetic constants DPPH FRAP |
| url | https://www.mdpi.com/2076-3921/12/3/697 |
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