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COVID19-NMR

COVID19-NMR

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Publications

DOI

Angew Chem Int Ed Engl. 2022 Sep 17:e202205858

Comprehensive Fragment Screening of the SARS-CoV-2 Proteome Explores Novel Chemical Space for Drug Development

H. Berg, M. A. Wirtz Martin, N. Altincekic, I. Alshamleh, J. Kaur Bains, J. Blechar, B. Ceylan, V. de Jesus, K. Dhamotharan, C. Fuks, S. L. Gande, B. Hargittay, K. F. Hohmann, M. T. Hutchinson, S. M. Korn, R. Krishnathas, F. Kutz, V. Linhard, T. Matzel, N. Meiser, A. Niesteruk, D. J. Pyper, L. Schulte, S. Trucks, K. Azzaoui, M. J. J. Blommers, Y. Gadiya, R. Karki, A. Zaliani, P. Gribbon, M. da Silva Almeida, C. Dinis Anobom, A. L. Bula, M. Buetikofer, Í. P. Caruso, I. C. Felli, A. T. Da Poian, G. Cardoso de Amorim, N. K. Fourkiotis, A. Gallo, D. Ghosh, F. Gomes-Neto, O. Gorbatyuk, B. Hao, V. Kurauskas, L. Lecoq, Y. Li, N. Cunha Mebus-Antunes, M. Mompean, T. C. Neves-Martins, M. Ninot-Pedrosa, A. S. Pinheiro, L. Pontoriero, Y. Pustovalova, R. Riek, A. Robertson, M. J. Abi Saad, M. A. Treviño, A. C. Tsika, F. C. L. Almeida, A. Bax, K. Henzler-Wildman, J. C. Hoch, K. Jaudzems, D. V. Laurents, J. Orts, R. Pieratelli, G. A. Spyroulias, E. Duchardt-Ferner, J. Ferner, B. Fuertig, M. Hengesbach, F. Löhr, N. Qureshi, C. Richter, K. Saxena, A. Schlundt, S. Sreeramulu, A. Wacker, J. E. Weigand, J. Wirmer-Bartoschek, J. Woehnert, and H. Schwalbe

SARS-CoV-2 (SCoV2) and its variants of concern pose serious challenges to the public health. The variants increased challenges to vaccines, thus necessitating for development of new intervention strategies including anti-virals. Within the international Covid19-NMR consortium, we have identified binders targeting the RNA genome of SCoV2. We established protocols for the production and NMR characterization of more than 80% of all SCoV2 proteins. Here, we performed an NMR screening using a fragment library for binding to 25 SCoV2 proteins and identified hits also against previously unexplored SCoV2 proteins. Computational mapping was used to predict binding sites and identify functional moieties (chemotypes) of the ligands occupying these pockets. Striking consensus was observed between NMR-detected binding sites of the main protease and the computational procedure. Our investigation provides novel structural and chemical space for structure-based drug design against the SCoV2 proteome.

Funded by


Goethe Corona Fonds

DFG

Volkswagen Stiftung

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Coordination

Prof. Dr. Harald Schwalbe (Coordinator)
Institut für Organische Chemie und Chemische Biologie
Zentrum für Biomolekulare Magnetische Resonanz

Johann Wolfgang Goethe-Universität
N160-3.13
Max-von-Laue-Strasse 7
D-60438 Frankfurt am Main

Contact us

++49 69 798 29737
schwalbe@nmr.uni-frankfurt.de

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