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LIBRIS Formathandbok  (Information om MARC21)
FältnamnIndikatorerMetadata
00009248naa a2200721 4500
001oai:gup.ub.gu.se/337303
003SwePub
008240910s2024 | |||||||||||000 ||eng|
009oai:DiVA.org:umu-220471
0247 a https://gup.ub.gu.se/publication/3373032 URI
0247 a https://doi.org/10.1021/acschembio.3c007202 DOI
0247 a https://urn.kb.se/resolve?urn=urn:nbn:se:umu:diva-2204712 URI
040 a (SwePub)gud (SwePub)umu
041 a eng
042 9 SwePub
072 7a ref2 swepub-contenttype
072 7a art2 swepub-publicationtype
1001 a Altincekic, Nadideu Institute for Organic Chemistry and Chemical Biology, Goethe University Frankfurt am Main, Frankfurt, Germany; Center of Biomolecular Magnetic Resonance (BMRZ), Goethe University Frankfurt am Main, Frankfurt, Germany4 aut
2451 0a Targeting the Main Protease (Mpro, nsp5) by Growth of Fragment Scaffolds Exploiting Structure-Based Methodologies
264 1b American Chemical Society (ACS),c 2024
520 a The main protease Mpro, nsp5, of SARS-CoV-2 (SCoV2) is one of its most attractive drug targets. Here, we report primary screening data using nuclear magnetic resonance spectroscopy (NMR) of four different libraries and detailed follow-up synthesis on the promising uracil-containing fragment Z604 derived from these libraries. Z604 shows time-dependent binding. Its inhibitory effect is sensitive to reducing conditions. Starting with Z604, we synthesized and characterized 13 compounds designed by fragment growth strategies. Each compound was characterized by NMR and/or activity assays to investigate their interaction with Mpro. These investigations resulted in the four-armed compound 35b that binds directly to Mpro. 35b could be cocrystallized with Mpro revealing its noncovalent binding mode, which fills all four active site subpockets. Herein, we describe the NMR-derived fragment-to-hit pipeline and its application for the development of promising starting points for inhibitors of the main protease of SCoV2.
650 7a NATURVETENSKAPx Kemix Organisk kemi0 (SwePub)104052 hsv//swe
650 7a NATURAL SCIENCESx Chemical Sciencesx Organic Chemistry0 (SwePub)104052 hsv//eng
650 7a NATURVETENSKAPx Biologix Biokemi och molekylärbiologi0 (SwePub)106022 hsv//swe
650 7a NATURAL SCIENCESx Biological Sciencesx Biochemistry and Molecular Biology0 (SwePub)106022 hsv//eng
7001 a Jores, Nathalieu Institute for Organic Chemistry and Chemical Biology, Goethe University Frankfurt am Main, Frankfurt, Germany; Center of Biomolecular Magnetic Resonance (BMRZ), Goethe University Frankfurt am Main, Frankfurt, Germany4 aut
7001 a Löhr, Franku Center of Biomolecular Magnetic Resonance (BMRZ), Goethe University Frankfurt am Main, Frankfurt, Germany; Institute of Biophysical Chemistry, Goethe University Frankfurt am Main, Frankfurt, Germany4 aut
7001 a Richter, Christianu Institute for Organic Chemistry and Chemical Biology, Goethe University Frankfurt am Main, Frankfurt, Germany; Center of Biomolecular Magnetic Resonance (BMRZ), Goethe University Frankfurt am Main, Frankfurt, Germany4 aut
7001 a Ehrhardt, Clausu Department of Biochemistry, University of Zurich, Zurich, Switzerland4 aut
7001 a Blommers, Marcel J.J.u SavernaTherapeutics, Biel-Benken, Switzerland4 aut
7001 a Berg, Hannesu Institute for Organic Chemistry and Chemical Biology, Goethe University Frankfurt am Main, Frankfurt, Germany; Center of Biomolecular Magnetic Resonance (BMRZ), Goethe University Frankfurt am Main, Frankfurt, Germany4 aut
7001 a Öztürk, Sareu Institute for Organic Chemistry and Chemical Biology, Goethe University Frankfurt am Main, Frankfurt, Germany4 aut
7001 a Gande, Santosh L.u Institute for Organic Chemistry and Chemical Biology, Goethe University Frankfurt am Main, Frankfurt, Germany; Center of Biomolecular Magnetic Resonance (BMRZ), Goethe University Frankfurt am Main, Frankfurt, Germany4 aut
7001 a Linhard, Verenau Institute for Organic Chemistry and Chemical Biology, Goethe University Frankfurt am Main, Frankfurt, Germany; Center of Biomolecular Magnetic Resonance (BMRZ), Goethe University Frankfurt am Main, Frankfurt, Germany4 aut
7001 a Orts, Julienu Department of Pharmaceutical Sciences, University of Vienna, Josef-Holaubek-Platz 2, Vienna, Austria4 aut
7001 a Abi Saad, Marie Joseu Department of Pharmaceutical Sciences, University of Vienna, Josef-Holaubek-Platz 2, Vienna, Austria4 aut
7001 a Bütikofer, Matthiasu Swiss Federal Institute of Technology, Laboratory of Physical Chemistry, ETH Zurich, Zürich, Switzerland4 aut
7001 a Kaderli, Janinau Swiss Federal Institute of Technology, Laboratory of Physical Chemistry, ETH Zurich, Zürich, Switzerland4 aut
7001 a Karlsson, B Göran,d 1962u Gothenburg University,Göteborgs universitet,Institutionen för kemi och molekylärbiologi,Svenskt NMR-centrum vid Göteborgs universitet,Department of Chemistry and Molecular Biology,Swedish NMR Centre at Göteborg University,Swedish NMR Centre, Department of Chemistry and Molecular Biology, University of Gothenburg, Göteborg, Sweden; SciLifeLab, University of Gothenburg, Göteborg, Sweden4 aut0 (Swepub:gu)xkargo
7001 a Brath, Ulrikau Gothenburg University,Göteborgs universitet,Institutionen för kemi och molekylärbiologi,Svenskt NMR-centrum vid Göteborgs universitet,Department of Chemistry and Molecular Biology,Swedish NMR Centre at Göteborg University,Swedish NMR Centre, Department of Chemistry and Molecular Biology, University of Gothenburg, Göteborg, Sweden4 aut0 (Swepub:gu)xbraul
7001 a Hedenström, Mattias,d 1976-u Umeå universitet,Kemiska institutionen4 aut0 (Swepub:umu)mashem96
7001 a Gröbner, Gerhardu Umeå universitet,Kemiska institutionen4 aut0 (Swepub:umu)gegr0001
7001 a Sauer, Uwe H.u Umeå universitet,Kemiska institutionen4 aut0 (Swepub:umu)uwsa0001
7001 a Perrakis, Anastassisu Oncode Institute and Division of Biochemistry, The Netherlands Cancer Institute, Amsterdam, Netherlands4 aut
7001 a Langer, Julianu Max Planck Institute of Biophysics, Frankfurt am Main, Germany4 aut
7001 a Banci, Luciau Magnetic Resonance Center and Department of Chemistry, University of Florence, Via L. Sacconi 6, Sesto Fiorentino, Italy; Consorzio Interuniversitario Risonanze Magnetiche Metalloproteine, Via L. Sacconi 6, Sesto Fiorentino, Italy4 aut
7001 a Cantini, Francescau Magnetic Resonance Center and Department of Chemistry, University of Florence, Via L. Sacconi 6, Sesto Fiorentino, Italy; Consorzio Interuniversitario Risonanze Magnetiche Metalloproteine, Via L. Sacconi 6, Sesto Fiorentino, Italy4 aut
7001 a Fragai, Marcou Magnetic Resonance Center and Department of Chemistry, University of Florence, Via L. Sacconi 6, Sesto Fiorentino, Italy; Consorzio Interuniversitario Risonanze Magnetiche Metalloproteine, Via L. Sacconi 6, Sesto Fiorentino, Italy4 aut
7001 a Grifagni, Deborahu Magnetic Resonance Center and Department of Chemistry, University of Florence, Via L. Sacconi 6, Sesto Fiorentino, Italy4 aut
7001 a Barthel, Tatjanau Macromolecular Crystallography, Helmholtz-Zentrum Berlin, Albert-Einstein-Str. 15, Berlin, Germany4 aut
7001 a Wollenhaupt, Janu Macromolecular Crystallography, Helmholtz-Zentrum Berlin, Albert-Einstein-Str. 15, Berlin, Germany4 aut
7001 a Weiss, Manfred S.u Macromolecular Crystallography, Helmholtz-Zentrum Berlin, Albert-Einstein-Str. 15, Berlin, Germany,Institute for Organic Chemistry and Chemical Biology, Goethe University Frankfurt am Main, Frankfurt, Germany; Center of Biomolecular Magnetic Resonance (BMRZ), Goethe University Frankfurt am Main, Frankfurt, Germany4 aut
7001 a Robertson, Angusu NIH, LCP NIDDK, MD, Bethesda, United States4 aut
7001 a Bax, Adriaanu NIH, LCP NIDDK, MD, Bethesda, United States4 aut
7001 a Sreeramulu, Sridhar4 aut
7001 a Schwalbe, Haraldu Institute for Organic Chemistry and Chemical Biology, Goethe University Frankfurt am Main, Frankfurt, Germany; Center of Biomolecular Magnetic Resonance (BMRZ), Goethe University Frankfurt am Main, Frankfurt, Germany4 aut
7102 a Institute for Organic Chemistry and Chemical Biology, Goethe University Frankfurt am Main, Frankfurt, Germany; Center of Biomolecular Magnetic Resonance (BMRZ), Goethe University Frankfurt am Main, Frankfurt, Germanyb Center of Biomolecular Magnetic Resonance (BMRZ), Goethe University Frankfurt am Main, Frankfurt, Germany; Institute of Biophysical Chemistry, Goethe University Frankfurt am Main, Frankfurt, Germany4 org
7730 t ACS Chemical Biologyd : American Chemical Society (ACS)g 19:2, s. 563-574q 19:2<563-574x 1554-8929x 1554-8937
8564 u https://doi.org/10.1021/acschembio.3c00720y Fulltext
8564 u https://umu.diva-portal.org/smash/get/diva2:1838232/FULLTEXT02.pdfx primaryx Raw objecty fulltext:print
8564 8u https://gup.ub.gu.se/publication/337303
8564 8u https://doi.org/10.1021/acschembio.3c00720
8564 8u https://urn.kb.se/resolve?urn=urn:nbn:se:umu:diva-220471

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