Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/289004
Share/Export:
logo share SHARE logo core CORE BASE
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE

Invite to open peer review
Title

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

AuthorsBerg, Hannes; Wirtz Martin, Maria A.; Altincekic, Nadide; Alshamleh, Islam; Kaur Bains, Jasleen; Blechar, Julius; Ceylan, Betül; Jesus, Vanessa de; Dhamotharan, Karthikeyan; Fuks, Christin; Gande, Santosh L.; Hargittay, Bruno; Hohmann, Katharina F.; Hutchison, Marie T.; Marianne Korn, Sophie; Krishnathas, Robin; Kutz, Felicitas; Linhard, Verena; Matzel, Tobias; Meiser, Nathalie; Niesteruk, Anna; Pyper, Dennis J.; Schulte, Linda; Trucks, Sven; Azzaoui, Kamal; Blommers, Marcel J.J.; Gadiya, Yojana; Karki, Reagon; Zaliani, Andrea; Gribbon, Philip; da Silva Almeida, Marcius; Dinis Anobom, Cristiane; Bula, Anna L.; Bütikofer, Matthias; Putinhon Caruso, Ícaro; Caterina Felli, Isabella; Da Poian, Andrea T.; Cardoso de Amorim, Gisele; Fourkiotis, Nikolaos K.; Gallo, Angelo; Ghosh, Dhiman; Gomes-Neto, Francisco; Gorbatyuk, Oksana; Hao, Bing; Kurauskas, Vilius; Lecoq, Lauriane; Li, Yunfeng; Cunha Mebus-Antunes, Nathane; Mompeán, Miguel CSIC ORCID ; Cristtina Neves-Martins, Thais; Ninot-Pedrosa, Martí; Pinheiro, Anderson S..; Pontoriero, Letizia; Pustovalova, Yulia; Riek, Roland; Robertson, Angus J.; Jose Abi Saad, Marie; Treviño, Miguel A. CSIC ORCID; Tsika, Aikaterini C.; Almeida, Fabio C.L.; Bax, Ad; Henzler-Wildman, Katherine; Hoch, Jeffrey C.; Jaudzems, Kristaps; Laurents, Douglas V. CSIC ORCID ; Orts, Julien; Pierattelli, Roberta; Spyroulias, Georgios A.; Duchardt-Ferner, Elke; Ferner, Jan; Fürtig, Boris; Hengesbach, Martin; Löhr, Frank; Qureshi, Nusrat; Richter, Christian; Saxena, Krishna; Schlundt, Andreas; Sreeramulu, Sridhar; Wacker, Anna; Weigand, Julia E.; Wirmer-Bartoschek, Julia; Wöhnert, Jens; Schwalbe, Harald
KeywordsCOVID19-NMR
Drug Discovery
Fragment Screening
NMR Spectroscopy
Protein
SARS-CoV-2
Issue Date14-Nov-2022
PublisherWiley-VCH
CitationAngewandte Chemie International Edition 61: e20220585 (2022)
AbstractSARS-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.
Description12 pags., 4 figs., 3 tabs.
Publisher version (URL)https://doi.org/10.1002/anie.202205858
URIhttp://hdl.handle.net/10261/289004
DOI10.1002/anie.202205858
ISSN1433-7851
Appears in Collections:(IQF) Artículos
(PTI Salud Global) Colección Especial COVID-19




Files in This Item:
File Description SizeFormat
ComprehensiveFragmentScreening.pdfArtículo principal1,78 MBAdobe PDFThumbnail
View/Open
Show full item record

CORE Recommender

PubMed Central
Citations

4
checked on Apr 17, 2024

SCOPUSTM   
Citations

5
checked on Apr 19, 2024

WEB OF SCIENCETM
Citations

3
checked on Feb 26, 2024

Page view(s)

50
checked on Apr 20, 2024

Download(s)

89
checked on Apr 20, 2024

Google ScholarTM

Check

Altmetric

Altmetric


Related articles:


This item is licensed under a Creative Commons License Creative Commons