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Instruments / Technical Area	Publication Details	Published	Actions
I03-Macromolecular Crystallography	Discovery and development strategies for SARS-CoV-2 NSP3 macrodomain inhibitors Marion Schuller , Tryfon Zarganes-Tzitzikas , James Bennett , Stephane De Cesco , Daren Fearon , Frank Von Delft , Oleg Fedorov , Paul E. Brennan , Ivan Ahel Pathogens 12 DOI: 10.3390/pathogens12020324 Diamond Proposal Number(s): [23459] Open Access Show Abstract ▼ Abstract: The worldwide public health and socioeconomic consequences caused by the COVID-19 pandemic highlight the importance of increasing preparedness for viral disease outbreaks by providing rapid disease prevention and treatment strategies. The NSP3 macrodomain of coronaviruses including SARS-CoV-2 is among the viral protein repertoire that was identified as a potential target for the development of antiviral agents, due to its critical role in viral replication and consequent pathogenicity in the host. By combining virtual and biophysical screening efforts, we discovered several experimental small molecules and FDA-approved drugs as inhibitors of the NSP3 macrodomain. Analogue characterisation of the hit matter and crystallographic studies confirming binding modes, including that of the antibiotic compound aztreonam, to the active site of the macrodomain provide valuable structure–activity relationship information that support current approaches and open up new avenues for NSP3 macrodomain inhibitor development.	Feb 2023

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I03-Macromolecular Crystallography

Discovery and development strategies for SARS-CoV-2 NSP3 macrodomain inhibitors

Marion Schuller , Tryfon Zarganes-Tzitzikas , James Bennett , Stephane De Cesco , Daren Fearon , Frank Von Delft , Oleg Fedorov , Paul E. Brennan , Ivan Ahel

Pathogens 12

DOI: 10.3390/pathogens12020324

Diamond Proposal Number(s): [23459]