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

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.contributorGoethe University Frankfurt-
Autor(es): dc.contributorFrankfurt am Main (Germany)-
Autor(es): dc.contributorSaverna Therapeutics-
Autor(es): dc.contributorScreening Port-
Autor(es): dc.contributorFraunhofer Cluster of Excellence for Immune-Mediated Diseases (CIMD)-
Autor(es): dc.contributorFederal University of Rio de Janeiro-
Autor(es): dc.contributorLatvian Institute of Organic Synthesis-
Autor(es): dc.contributorHCI F217-
Autor(es): dc.contributorUniversidade Estadual Paulista (UNESP)-
Autor(es): dc.contributorUniversity of Florence-
Autor(es): dc.contributorMultidisciplinary Center for Research in Biology (NUMPEX)-
Autor(es): dc.contributorUniversity of Patras-
Autor(es): dc.contributorUniversity of Torino-
Autor(es): dc.contributorOswaldo Cruz Foundation (FIOCRUZ)-
Autor(es): dc.contributorUConn Health-
Autor(es): dc.contributorUniversity of Wisconsin-Madison-
Autor(es): dc.contributorUMR5086 CNRS/Université Lyon 1-
Autor(es): dc.contributorCSIC-
Autor(es): dc.contributorNational Institute of Diabetes and Digestive and Kidney-
Autor(es): dc.contributorUniversity of Vienna-
Autor(es): dc.contributorTechnical University of Darmstadt-
Autor(es): dc.creatorBerg, Hannes-
Autor(es): dc.creatorWirtz Martin, Maria A.-
Autor(es): dc.creatorAltincekic, Nadide-
Autor(es): dc.creatorAlshamleh, Islam-
Autor(es): dc.creatorKaur Bains, Jasleen-
Autor(es): dc.creatorBlechar, Julius-
Autor(es): dc.creatorCeylan, Betül-
Autor(es): dc.creatorde Jesus, Vanessa-
Autor(es): dc.creatorDhamotharan, Karthikeyan-
Autor(es): dc.creatorFuks, Christin-
Autor(es): dc.creatorGande, Santosh L.-
Autor(es): dc.creatorHargittay, Bruno-
Autor(es): dc.creatorHohmann, Katharina F.-
Autor(es): dc.creatorHutchison, Marie T.-
Autor(es): dc.creatorMarianne Korn, Sophie-
Autor(es): dc.creatorKrishnathas, Robin-
Autor(es): dc.creatorKutz, Felicitas-
Autor(es): dc.creatorLinhard, Verena-
Autor(es): dc.creatorMatzel, Tobias-
Autor(es): dc.creatorMeiser, Nathalie-
Autor(es): dc.creatorNiesteruk, Anna-
Autor(es): dc.creatorPyper, Dennis J.-
Autor(es): dc.creatorSchulte, Linda-
Autor(es): dc.creatorTrucks, Sven-
Autor(es): dc.creatorAzzaoui, Kamal-
Autor(es): dc.creatorBlommers, Marcel J. J.-
Autor(es): dc.creatorGadiya, Yojana-
Autor(es): dc.creatorKarki, Reagon-
Autor(es): dc.creatorZaliani, Andrea-
Autor(es): dc.creatorGribbon, Philip-
Autor(es): dc.creatorda Silva Almeida, Marcius-
Autor(es): dc.creatorDinis Anobom, Cristiane-
Autor(es): dc.creatorBula, Anna L.-
Autor(es): dc.creatorBütikofer, Matthias-
Autor(es): dc.creatorPutinhon Caruso, Ícaro-
Autor(es): dc.creatorCaterina Felli, Isabella-
Autor(es): dc.creatorDa Poian, Andrea T.-
Autor(es): dc.creatorCardoso de Amorim, Gisele-
Autor(es): dc.creatorFourkiotis, Nikolaos K.-
Autor(es): dc.creatorGallo, Angelo-
Autor(es): dc.creatorGhosh, Dhiman-
Autor(es): dc.creatorGomes-Neto, Francisco-
Autor(es): dc.creatorGorbatyuk, Oksana-
Autor(es): dc.creatorHao, Bing-
Autor(es): dc.creatorKurauskas, Vilius-
Autor(es): dc.creatorLecoq, Lauriane-
Autor(es): dc.creatorLi, Yunfeng-
Autor(es): dc.creatorCunha Mebus-Antunes, Nathane-
Autor(es): dc.creatorMompeán, Miguel-
Autor(es): dc.creatorCristtina Neves-Martins, Thais-
Autor(es): dc.creatorNinot-Pedrosa, Martí-
Autor(es): dc.creatorPinheiro, Anderson S.-
Autor(es): dc.creatorPontoriero, Letizia-
Autor(es): dc.creatorPustovalova, Yulia-
Autor(es): dc.creatorRiek, Roland-
Autor(es): dc.creatorRobertson, Angus J.-
Autor(es): dc.creatorJose Abi Saad, Marie-
Autor(es): dc.creatorTreviño, Miguel Á.-
Autor(es): dc.creatorTsika, Aikaterini C.-
Autor(es): dc.creatorAlmeida, Fabio C. L.-
Autor(es): dc.creatorBax, Ad-
Autor(es): dc.creatorHenzler-Wildman, Katherine-
Autor(es): dc.creatorHoch, Jeffrey C.-
Autor(es): dc.creatorJaudzems, Kristaps-
Autor(es): dc.creatorLaurents, Douglas V.-
Autor(es): dc.creatorOrts, Julien-
Autor(es): dc.creatorPierattelli, Roberta-
Autor(es): dc.creatorSpyroulias, Georgios A.-
Autor(es): dc.creatorDuchardt-Ferner, Elke-
Autor(es): dc.creatorFerner, Jan-
Autor(es): dc.creatorFürtig, Boris-
Autor(es): dc.creatorHengesbach, Martin-
Autor(es): dc.creatorLöhr, Frank-
Autor(es): dc.creatorQureshi, Nusrat-
Autor(es): dc.creatorRichter, Christian-
Autor(es): dc.creatorSaxena, Krishna-
Autor(es): dc.creatorSchlundt, Andreas-
Autor(es): dc.creatorSreeramulu, Sridhar-
Autor(es): dc.creatorWacker, Anna-
Autor(es): dc.creatorWeigand, Julia E.-
Autor(es): dc.creatorWirmer-Bartoschek, Julia-
Autor(es): dc.creatorWöhnert, Jens-
Autor(es): dc.creatorSchwalbe, Harald-
Data de aceite: dc.date.accessioned2025-08-21T17:59:29Z-
Data de disponibilização: dc.date.available2025-08-21T17:59:29Z-
Data de envio: dc.date.issued2023-07-29-
Data de envio: dc.date.issued2023-07-29-
Data de envio: dc.date.issued2022-11-13-
Fonte completa do material: dc.identifierhttp://dx.doi.org/10.1002/anie.202205858-
Fonte completa do material: dc.identifierhttp://hdl.handle.net/11449/246060-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/11449/246060-
Descrição: dc.descriptionSARS-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.-
Descrição: dc.descriptionFondazione Cassa di Risparmio di Firenze-
Descrição: dc.descriptionHessisches Ministerium für Wissenschaft und Kunst-
Descrição: dc.descriptionH2020 Future and Emerging Technologies-
Descrição: dc.descriptionDeutsche Forschungsgemeinschaft-
Descrição: dc.descriptionH2020 Research Infrastructures-
Descrição: dc.descriptionFP7 Research Potential of Convergence Regions-
Descrição: dc.descriptionNational Science Foundation-
Descrição: dc.descriptionKey Laboratory of Dynamic Cognitive System of Electromagnetic Spectrum Space-
Descrição: dc.descriptionKrebsliga Schweiz-
Descrição: dc.descriptionAgence Nationale de la Recherche-
Descrição: dc.descriptionNational Institutes of Health-
Descrição: dc.descriptionSchweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung-
Descrição: dc.descriptionInstitute for Organic Chemistry and Chemical Biology Goethe University Frankfurt-
Descrição: dc.descriptionCenter of Biomolecular Magnetic Resonance (BMRZ) Goethe University Frankfurt Frankfurt am Main (Germany), Max-von-LaueStrasse 7+9-
Descrição: dc.descriptionInstitute for Molecular Biosciences Goethe University Frankfurt, Max-von-Laue Strasse 7+9-
Descrição: dc.descriptionSaverna Therapeutics, Pumpmattenweg 3-
Descrição: dc.descriptionFraunhofer Institute for Translational Medicine and Pharmacology (ITMP) Screening Port, Schnackenburgallee 114-
Descrição: dc.descriptionFraunhofer Cluster of Excellence for Immune-Mediated Diseases (CIMD), Theodor-Stern-Kai 7-
Descrição: dc.descriptionInstitute of Medical Biochemistry Federal University of Rio de Janeiro-
Descrição: dc.descriptionNational Center of Nuclear Magnetic Resonance (CNRMN) CENABIO Federal University of Rio de Janeiro-
Descrição: dc.descriptionDepartment of Biochemistry Institute of Chemistry Federal University of Rio de Janeiro-
Descrição: dc.descriptionLatvian Institute of Organic Synthesis, Aizkraukles 21-
Descrição: dc.descriptionETH Swiss Federal Institute of Technology Laboratory of Physical Chemistry HCI F217, Vladimir-Prelog-Weg 2-
Descrição: dc.descriptionMultiuser Center for Biomolecular Innovation (CMIB) Department of Physics São Paulo State University (UNESP)-
Descrição: dc.descriptionMagnetic Resonance Center (CERM) University of Florence, Via Luigi Sacconi 6, Sesto Fiorentino-
Descrição: dc.descriptionDepartment of Chemistry “Ugo Schiff” University of Florence, Via della Lastruccia 3-13, Sesto Fiorentino-
Descrição: dc.descriptionMultidisciplinary Center for Research in Biology (NUMPEX), Campus Duque de Caxias Federal University of Rio de Janeiro-
Descrição: dc.descriptionDepartment of Pharmacy University of Patras-
Descrição: dc.descriptionDepartment of Chemistry University of Torino-
Descrição: dc.descriptionLaboratory of Toxinology Oswaldo Cruz Foundation (FIOCRUZ)-
Descrição: dc.descriptionDepartment of Molecular Biology and Biophysics UConn Health, 263 Farmington Ave.-
Descrição: dc.descriptionDepartment of Biochemistry University of Wisconsin-Madison-
Descrição: dc.descriptionMolecular Microbiology and Structural Biochemistry UMR5086 CNRS/Université Lyon 1, 7, passage du Vercors-
Descrição: dc.description“Rocasolano” Institute for Physical Chemistry CSIC-
Descrição: dc.descriptionLaboratory of Chemical Physics National Institute of Diabetes and Digestive and Kidney-
Descrição: dc.descriptionUniversity of Vienna Department of Pharmaceutical Sciences, Josef-Holaubek-Platz 2-
Descrição: dc.descriptionDepartment of Biology Technical University of Darmstadt-
Descrição: dc.descriptionMultiuser Center for Biomolecular Innovation (CMIB) Department of Physics São Paulo State University (UNESP)-
Descrição: dc.descriptionH2020 Future and Emerging Technologies: 101046203-
Descrição: dc.descriptionDeutsche Forschungsgemeinschaft: 277478796-
Descrição: dc.descriptionDeutsche Forschungsgemeinschaft: 277479031-
Descrição: dc.descriptionDeutsche Forschungsgemeinschaft: 392682309-
Descrição: dc.descriptionDeutsche Forschungsgemeinschaft: 452632086-
Descrição: dc.descriptionDeutsche Forschungsgemeinschaft: 70653611-
Descrição: dc.descriptionH2020 Research Infrastructures: 871037-
Descrição: dc.descriptionDeutsche Forschungsgemeinschaft: CRC 902-
Descrição: dc.descriptionDeutsche Forschungsgemeinschaft: CRC902-
Descrição: dc.descriptionFP7 Research Potential of Convergence Regions: CT-2011-285950-
Descrição: dc.descriptionNational Science Foundation: DBI 2030601-
Descrição: dc.descriptionNational Science Foundation: EAGER MCB-2031269-
Descrição: dc.descriptionKey Laboratory of Dynamic Cognitive System of Electromagnetic Spectrum Space: FISR2020IP_02112-
Descrição: dc.descriptionHessisches Ministerium für Wissenschaft und Kunst: IWB-EFRE-program 20007375-
Descrição: dc.descriptionKrebsliga Schweiz: KFS-4903-08-2019-
Descrição: dc.descriptionAgence Nationale de la Recherche: NMR-SCoV2-ORF8-
Descrição: dc.descriptionNational Institutes of Health: P41GM111135-
Descrição: dc.descriptionNational Institutes of Health: R01GM123249-
Descrição: dc.descriptionNational Institutes of Health: R01GM135592-
Descrição: dc.descriptionDeutsche Forschungsgemeinschaft: SCHL2062/2-1-
Descrição: dc.descriptionSchweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung: SNF-310030_192646-
Idioma: dc.languageen-
Relação: dc.relationAngewandte Chemie - International Edition-
???dc.source???: dc.sourceScopus-
Palavras-chave: dc.subjectCOVID19-NMR-
Palavras-chave: dc.subjectDrug Discovery-
Palavras-chave: dc.subjectFragment Screening-
Palavras-chave: dc.subjectNMR Spectroscopy-
Palavras-chave: dc.subjectProtein-
Palavras-chave: dc.subjectSARS-CoV-2-
Título: dc.titleComprehensive Fragment Screening of the SARS-CoV-2 Proteome Explores Novel Chemical Space for Drug Development-
Tipo de arquivo: dc.typelivro digital-
Aparece nas coleções:Repositório Institucional - Unesp

Não existem arquivos associados a este item.