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Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 Macrodomain of SARS-CoV-2
View ORCID ProfileStefan Gahbauer, View ORCID ProfileGalen J. Correy, View ORCID ProfileMarion Schuller, View ORCID ProfileMatteo P. Ferla, View ORCID ProfileYagmur Umay Doruk, View ORCID ProfileMoira Rachman, View ORCID ProfileTaiasean Wu, View ORCID ProfileMorgan Diolaiti, View ORCID ProfileSiyi Wang, View ORCID ProfileR. Jeffrey Neitz, View ORCID ProfileDaren Fearon, View ORCID ProfileDmytro Radchenko, View ORCID ProfileYurii Moroz, View ORCID ProfileJohn J. Irwin, View ORCID ProfileAdam R. Renslo, View ORCID ProfileJenny C. Taylor, View ORCID ProfileJason E. Gestwicki, View ORCID ProfileFrank von Delft, View ORCID ProfileAlan Ashworth, View ORCID ProfileIvan Ahel, View ORCID ProfileBrian K. Shoichet, View ORCID ProfileJames S. Fraser
doi: https://doi.org/10.1101/2022.06.27.497816
Stefan Gahbauer
1Department of Pharmaceutical Chemistry, University of California San Francisco, San Francisco, CA 94158, USA
Galen J. Correy
2Department of Bioengineering and Therapeutic Sciences, University of California San Francisco, San Francisco, CA 94158, USA
Marion Schuller
3Sir William Dunn School of Pathology, University of Oxford, South Parks Road, Oxford, OX1 3RE, UK
Matteo P. Ferla
4Wellcome Centre for Human Genetics, University of Oxford, Old Road Campus, Oxford OX3 7BN, UK
5National Institute for Health Research Oxford Biomedical Research Centre, Oxford, OX4 2PG, UK
Yagmur Umay Doruk
6Helen Diller Family Comprehensive Cancer Center, University of California San Francisco, San Francisco, CA 94158, USA
Moira Rachman
1Department of Pharmaceutical Chemistry, University of California San Francisco, San Francisco, CA 94158, USA
Taiasean Wu
7Institute for Neurodegenerative Disease, University of California San Francisco, San Francisco, CA 94158, USA
8Chemistry and Chemical Biology Graduate Program, University of California San Francisco, San Francisco, CA 94158, USA
Morgan Diolaiti
6Helen Diller Family Comprehensive Cancer Center, University of California San Francisco, San Francisco, CA 94158, USA
Siyi Wang
8Chemistry and Chemical Biology Graduate Program, University of California San Francisco, San Francisco, CA 94158, USA
R. Jeffrey Neitz
9Department of Pharmaceutical Chemistry and Small Molecule Discovery Center, University of California, San Francisco, California 94158, USA
Daren Fearon
10Diamond Light Source Ltd., Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK
11Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, UK
Dmytro Radchenko
12Enamine Ltd., Chervonotkatska Street 78, Kyiv 02094, Ukraine
13Taras Shevchenko National University of Kyiv, Volodymyrska Street 60, Kyiv, 01601, Ukraine
Yurii Moroz
13Taras Shevchenko National University of Kyiv, Volodymyrska Street 60, Kyiv, 01601, Ukraine
14Chemspace, Chervonotkatska Street 78, Kyiv, 02094, Ukraine
John J. Irwin
1Department of Pharmaceutical Chemistry, University of California San Francisco, San Francisco, CA 94158, USA
Adam R. Renslo
6Helen Diller Family Comprehensive Cancer Center, University of California San Francisco, San Francisco, CA 94158, USA
9Department of Pharmaceutical Chemistry and Small Molecule Discovery Center, University of California, San Francisco, California 94158, USA
Jenny C. Taylor
4Wellcome Centre for Human Genetics, University of Oxford, Old Road Campus, Oxford OX3 7BN, UK
5National Institute for Health Research Oxford Biomedical Research Centre, Oxford, OX4 2PG, UK
Jason E. Gestwicki
7Institute for Neurodegenerative Disease, University of California San Francisco, San Francisco, CA 94158, USA
9Department of Pharmaceutical Chemistry and Small Molecule Discovery Center, University of California, San Francisco, California 94158, USA
Frank von Delft
10Diamond Light Source Ltd., Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK
11Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, UK
15Centre for Medicines Discovery, University of Oxford, South Parks Road, Headington, OX3 7DQ, UK
16Structural Genomics Consortium, University of Oxford, Old Road Campus, Roosevelt Drive, Headington OX3 7DQ, UK
17Department of Biochemistry, University of Johannesburg, Auckland Park 2006, South Africa
Alan Ashworth
6Helen Diller Family Comprehensive Cancer Center, University of California San Francisco, San Francisco, CA 94158, USA
Ivan Ahel
3Sir William Dunn School of Pathology, University of Oxford, South Parks Road, Oxford, OX1 3RE, UK
Brian K. Shoichet
1Department of Pharmaceutical Chemistry, University of California San Francisco, San Francisco, CA 94158, USA
James S. Fraser
2Department of Bioengineering and Therapeutic Sciences, University of California San Francisco, San Francisco, CA 94158, USA
Posted July 28, 2022.
Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 Macrodomain of SARS-CoV-2
Stefan Gahbauer, Galen J. Correy, Marion Schuller, Matteo P. Ferla, Yagmur Umay Doruk, Moira Rachman, Taiasean Wu, Morgan Diolaiti, Siyi Wang, R. Jeffrey Neitz, Daren Fearon, Dmytro Radchenko, Yurii Moroz, John J. Irwin, Adam R. Renslo, Jenny C. Taylor, Jason E. Gestwicki, Frank von Delft, Alan Ashworth, Ivan Ahel, Brian K. Shoichet, James S. Fraser
bioRxiv 2022.06.27.497816; doi: https://doi.org/10.1101/2022.06.27.497816
Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 Macrodomain of SARS-CoV-2
Stefan Gahbauer, Galen J. Correy, Marion Schuller, Matteo P. Ferla, Yagmur Umay Doruk, Moira Rachman, Taiasean Wu, Morgan Diolaiti, Siyi Wang, R. Jeffrey Neitz, Daren Fearon, Dmytro Radchenko, Yurii Moroz, John J. Irwin, Adam R. Renslo, Jenny C. Taylor, Jason E. Gestwicki, Frank von Delft, Alan Ashworth, Ivan Ahel, Brian K. Shoichet, James S. Fraser
bioRxiv 2022.06.27.497816; doi: https://doi.org/10.1101/2022.06.27.497816
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