Computational investigation on the antioxidant activities and on the Mpro SARS-CoV-2 non-covalent inhibition of isorhamnetin
In the present work, we report a computational study on some important chemical properties of the flavonoid isorhamnetin, used in traditional medicine in many countries. In the course of the study we determined the acid-base equilibria in aqueous solution, the possible reaction pathways with the •OO...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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Frontiers Media S.A.
2023-01-01
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| Series: | Frontiers in Chemistry |
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| Online Access: | https://www.frontiersin.org/articles/10.3389/fchem.2023.1122880/full |
| _version_ | 1828056047044001792 |
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| author | Maciej Spiegel Maciej Spiegel Giada Ciardullo Tiziana Marino Nino Russo |
| author_facet | Maciej Spiegel Maciej Spiegel Giada Ciardullo Tiziana Marino Nino Russo |
| author_sort | Maciej Spiegel |
| collection | DOAJ |
| description | In the present work, we report a computational study on some important chemical properties of the flavonoid isorhamnetin, used in traditional medicine in many countries. In the course of the study we determined the acid-base equilibria in aqueous solution, the possible reaction pathways with the •OOH radical and the corresponding kinetic constants, the complexing capacity of copper ions, and the reduction of these complexes by reducing agents such as superoxide and ascorbic anion by using density functional level of theory Density Functional Theory. Finally, the non-covalent inhibition ability of the SARS-CoV-2 main protease enzyme by isorhamnetin was examined by molecular dynamics (MD) and docking investigation. |
| first_indexed | 2024-04-10T20:48:17Z |
| format | Article |
| id | doaj.art-a897e5610c7447a1bd593df2bddbdbfb |
| institution | Directory Open Access Journal |
| issn | 2296-2646 |
| language | English |
| last_indexed | 2024-04-10T20:48:17Z |
| publishDate | 2023-01-01 |
| publisher | Frontiers Media S.A. |
| record_format | Article |
| series | Frontiers in Chemistry |
| spelling | doaj.art-a897e5610c7447a1bd593df2bddbdbfb2023-01-24T04:48:48ZengFrontiers Media S.A.Frontiers in Chemistry2296-26462023-01-011110.3389/fchem.2023.11228801122880Computational investigation on the antioxidant activities and on the Mpro SARS-CoV-2 non-covalent inhibition of isorhamnetinMaciej Spiegel0Maciej Spiegel1Giada Ciardullo2Tiziana Marino3Nino Russo4Dipartimento di Chimica e Tecnologie Chimiche, Università della Calabria, Rende, Cosenza, ItalyDepartment of Pharmacognosy and Herbal Medicines, Wroclaw Medical University, Wroclaw, PolandDipartimento di Chimica e Tecnologie Chimiche, Università della Calabria, Rende, Cosenza, ItalyDipartimento di Chimica e Tecnologie Chimiche, Università della Calabria, Rende, Cosenza, ItalyDipartimento di Chimica e Tecnologie Chimiche, Università della Calabria, Rende, Cosenza, ItalyIn the present work, we report a computational study on some important chemical properties of the flavonoid isorhamnetin, used in traditional medicine in many countries. In the course of the study we determined the acid-base equilibria in aqueous solution, the possible reaction pathways with the •OOH radical and the corresponding kinetic constants, the complexing capacity of copper ions, and the reduction of these complexes by reducing agents such as superoxide and ascorbic anion by using density functional level of theory Density Functional Theory. Finally, the non-covalent inhibition ability of the SARS-CoV-2 main protease enzyme by isorhamnetin was examined by molecular dynamics (MD) and docking investigation.https://www.frontiersin.org/articles/10.3389/fchem.2023.1122880/fullantioxidantschemical equilibriareaction mechanismskinetic constantcopper complexesFenton’s reaction |
| spellingShingle | Maciej Spiegel Maciej Spiegel Giada Ciardullo Tiziana Marino Nino Russo Computational investigation on the antioxidant activities and on the Mpro SARS-CoV-2 non-covalent inhibition of isorhamnetin Frontiers in Chemistry antioxidants chemical equilibria reaction mechanisms kinetic constant copper complexes Fenton’s reaction |
| title | Computational investigation on the antioxidant activities and on the Mpro SARS-CoV-2 non-covalent inhibition of isorhamnetin |
| title_full | Computational investigation on the antioxidant activities and on the Mpro SARS-CoV-2 non-covalent inhibition of isorhamnetin |
| title_fullStr | Computational investigation on the antioxidant activities and on the Mpro SARS-CoV-2 non-covalent inhibition of isorhamnetin |
| title_full_unstemmed | Computational investigation on the antioxidant activities and on the Mpro SARS-CoV-2 non-covalent inhibition of isorhamnetin |
| title_short | Computational investigation on the antioxidant activities and on the Mpro SARS-CoV-2 non-covalent inhibition of isorhamnetin |
| title_sort | computational investigation on the antioxidant activities and on the mpro sars cov 2 non covalent inhibition of isorhamnetin |
| topic | antioxidants chemical equilibria reaction mechanisms kinetic constant copper complexes Fenton’s reaction |
| url | https://www.frontiersin.org/articles/10.3389/fchem.2023.1122880/full |
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