A COVID moonshot: assessment of ligand binding to the SARS-CoV-2 main protease by saturation transfer difference NMR spectroscopy
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is the etiological cause of the coronavirus disease 2019, for which no efective antiviral therapeutics are available. The SARS-CoV-2 main protease (Mpro) is essential for viral replication and constitutes a promising therapeutic target. Ma...
| Main Authors: | , , , , |
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| Format: | Journal article |
| Language: | English |
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Springer Nature
2021
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| _version_ | 1797104631288954880 |
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| author | Kantsadi, AL Cattermole, E Matsoukas, M-T Spyroulias, G Vakonakis, I |
| author_facet | Kantsadi, AL Cattermole, E Matsoukas, M-T Spyroulias, G Vakonakis, I |
| author_sort | Kantsadi, AL |
| collection | OXFORD |
| description | Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is the etiological cause of the coronavirus disease 2019, for
which no efective antiviral therapeutics are available. The SARS-CoV-2 main protease (Mpro) is essential for viral replication and constitutes a promising therapeutic target. Many eforts aimed at deriving efective Mpro inhibitors are currently
underway, including an international open-science discovery project, codenamed COVID Moonshot. As part of COVID
Moonshot, we used saturation transfer diference nuclear magnetic resonance (STD-NMR) spectroscopy to assess the binding of putative Mpro ligands to the viral protease, including molecules identifed by crystallographic fragment screening and
novel compounds designed as Mpro inhibitors. In this manner, we aimed to complement enzymatic activity assays of Mpro
performed by other groups with information on ligand afnity. We have made the Mpro STD-NMR data publicly available.
Here, we provide detailed information on the NMR protocols used and challenges faced, thereby placing these data into
context. Our goal is to assist the interpretation of Mpro STD-NMR data, thereby accelerating ongoing drug design eforts. |
| first_indexed | 2024-03-07T06:36:26Z |
| format | Journal article |
| id | oxford-uuid:f7d1dc3a-2c3c-44ba-aa0c-ffe2675fff52 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-07T06:36:26Z |
| publishDate | 2021 |
| publisher | Springer Nature |
| record_format | dspace |
| spelling | oxford-uuid:f7d1dc3a-2c3c-44ba-aa0c-ffe2675fff522022-03-27T12:45:35ZA COVID moonshot: assessment of ligand binding to the SARS-CoV-2 main protease by saturation transfer difference NMR spectroscopyJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:f7d1dc3a-2c3c-44ba-aa0c-ffe2675fff52EnglishSymplectic ElementsSpringer Nature2021Kantsadi, ALCattermole, EMatsoukas, M-TSpyroulias, GVakonakis, ISevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is the etiological cause of the coronavirus disease 2019, for which no efective antiviral therapeutics are available. The SARS-CoV-2 main protease (Mpro) is essential for viral replication and constitutes a promising therapeutic target. Many eforts aimed at deriving efective Mpro inhibitors are currently underway, including an international open-science discovery project, codenamed COVID Moonshot. As part of COVID Moonshot, we used saturation transfer diference nuclear magnetic resonance (STD-NMR) spectroscopy to assess the binding of putative Mpro ligands to the viral protease, including molecules identifed by crystallographic fragment screening and novel compounds designed as Mpro inhibitors. In this manner, we aimed to complement enzymatic activity assays of Mpro performed by other groups with information on ligand afnity. We have made the Mpro STD-NMR data publicly available. Here, we provide detailed information on the NMR protocols used and challenges faced, thereby placing these data into context. Our goal is to assist the interpretation of Mpro STD-NMR data, thereby accelerating ongoing drug design eforts. |
| spellingShingle | Kantsadi, AL Cattermole, E Matsoukas, M-T Spyroulias, G Vakonakis, I A COVID moonshot: assessment of ligand binding to the SARS-CoV-2 main protease by saturation transfer difference NMR spectroscopy |
| title | A COVID moonshot: assessment of ligand binding to the SARS-CoV-2 main protease by saturation transfer difference NMR spectroscopy |
| title_full | A COVID moonshot: assessment of ligand binding to the SARS-CoV-2 main protease by saturation transfer difference NMR spectroscopy |
| title_fullStr | A COVID moonshot: assessment of ligand binding to the SARS-CoV-2 main protease by saturation transfer difference NMR spectroscopy |
| title_full_unstemmed | A COVID moonshot: assessment of ligand binding to the SARS-CoV-2 main protease by saturation transfer difference NMR spectroscopy |
| title_short | A COVID moonshot: assessment of ligand binding to the SARS-CoV-2 main protease by saturation transfer difference NMR spectroscopy |
| title_sort | covid moonshot assessment of ligand binding to the sars cov 2 main protease by saturation transfer difference nmr spectroscopy |
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