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Targeting the Main Protease (M ^pro , nsp5) by Growth of Fragment Scaffolds Exploiting Structure-Based Methodologies.

Autor: Altincekic N; Institute for Organic Chemistry and Chemical Biology, Goethe University Frankfurt am Main, D-60438 Frankfurt, Germany.; Center of Biomolecular Magnetic Resonance (BMRZ), Goethe University Frankfurt am Main, D-60438 Frankfurt, Germany., Jores N; Institute for Organic Chemistry and Chemical Biology, Goethe University Frankfurt am Main, D-60438 Frankfurt, Germany.; Center of Biomolecular Magnetic Resonance (BMRZ), Goethe University Frankfurt am Main, D-60438 Frankfurt, Germany., Löhr F; Center of Biomolecular Magnetic Resonance (BMRZ), Goethe University Frankfurt am Main, D-60438 Frankfurt, Germany.; Institute of Biophysical Chemistry, Goethe University Frankfurt am Main, D-60438 Frankfurt, Germany., Richter C; Institute for Organic Chemistry and Chemical Biology, Goethe University Frankfurt am Main, D-60438 Frankfurt, Germany.; Center of Biomolecular Magnetic Resonance (BMRZ), Goethe University Frankfurt am Main, D-60438 Frankfurt, Germany., Ehrhardt C; Department of Biochemistry, University of Zurich, 8093 Zurich, Switzerland., Blommers MJJ; SavernaTherapeutics, 4105 Biel-Benken, Switzerland., Berg H; Institute for Organic Chemistry and Chemical Biology, Goethe University Frankfurt am Main, D-60438 Frankfurt, Germany.; Center of Biomolecular Magnetic Resonance (BMRZ), Goethe University Frankfurt am Main, D-60438 Frankfurt, Germany., Öztürk S; Institute for Organic Chemistry and Chemical Biology, Goethe University Frankfurt am Main, D-60438 Frankfurt, Germany., Gande SL; Institute for Organic Chemistry and Chemical Biology, Goethe University Frankfurt am Main, D-60438 Frankfurt, Germany.; Center of Biomolecular Magnetic Resonance (BMRZ), Goethe University Frankfurt am Main, D-60438 Frankfurt, Germany., Linhard V; Institute for Organic Chemistry and Chemical Biology, Goethe University Frankfurt am Main, D-60438 Frankfurt, Germany.; Center of Biomolecular Magnetic Resonance (BMRZ), Goethe University Frankfurt am Main, D-60438 Frankfurt, Germany., Orts J; Department of Pharmaceutical Sciences, University of Vienna, Josef-Holaubek-Platz 2, 1090 Vienna, Austria., Abi Saad MJ; Department of Pharmaceutical Sciences, University of Vienna, Josef-Holaubek-Platz 2, 1090 Vienna, Austria., Bütikofer M; Swiss Federal Institute of Technology, Laboratory of Physical Chemistry, ETH Zurich, 8093 Zürich, Switzerland., Kaderli J; Swiss Federal Institute of Technology, Laboratory of Physical Chemistry, ETH Zurich, 8093 Zürich, Switzerland., Karlsson BG; Swedish NMR Centre, Department of Chemistry and Molecular Biology, University of Gothenburg, SE40530 Göteborg, Sweden.; SciLifeLab, University of Gothenburg, SE40530 Göteborg, Sweden., Brath U; Swedish NMR Centre, Department of Chemistry and Molecular Biology, University of Gothenburg, SE40530 Göteborg, Sweden., Hedenström M; Swedish NMR Centre, Department of Chemistry, University of Umeå, SE-90187 Umeå, Sweden., Gröbner G; Swedish NMR Centre, Department of Chemistry, University of Umeå, SE-90187 Umeå, Sweden., Sauer UH; Protein Production Sweden, Department of Chemistry, University of Umeå, SE-90187 Umeå, Sweden., Perrakis A; Oncode Institute and Division of Biochemistry, The Netherlands Cancer Institute, 1066CX Amsterdam, The Netherlands., Langer J; Max Planck Institute of Biophysics, D-60438 Frankfurt am Main, Germany., Banci L; Magnetic Resonance Center and Department of Chemistry, University of Florence, Via L. Sacconi 6, 50019 Sesto Fiorentino, Italy.; Consorzio Interuniversitario Risonanze Magnetiche Metalloproteine, Via L. Sacconi 6, 50019 Sesto Fiorentino, Italy., Cantini F; Magnetic Resonance Center and Department of Chemistry, University of Florence, Via L. Sacconi 6, 50019 Sesto Fiorentino, Italy.; Consorzio Interuniversitario Risonanze Magnetiche Metalloproteine, Via L. Sacconi 6, 50019 Sesto Fiorentino, Italy., Fragai M; Magnetic Resonance Center and Department of Chemistry, University of Florence, Via L. Sacconi 6, 50019 Sesto Fiorentino, Italy.; Consorzio Interuniversitario Risonanze Magnetiche Metalloproteine, Via L. Sacconi 6, 50019 Sesto Fiorentino, Italy., Grifagni D; Magnetic Resonance Center and Department of Chemistry, University of Florence, Via L. Sacconi 6, 50019 Sesto Fiorentino, Italy., Barthel T; Macromolecular Crystallography, Helmholtz-Zentrum Berlin, Albert-Einstein-Str. 15, D-12489 Berlin, Germany., Wollenhaupt J; Macromolecular Crystallography, Helmholtz-Zentrum Berlin, Albert-Einstein-Str. 15, D-12489 Berlin, Germany., Weiss MS; Macromolecular Crystallography, Helmholtz-Zentrum Berlin, Albert-Einstein-Str. 15, D-12489 Berlin, Germany., Robertson A; NIH, LCP NIDDK, Bethesda, Maryland 20892, United States., Bax A; NIH, LCP NIDDK, Bethesda, Maryland 20892, United States., Sreeramulu S; Institute for Organic Chemistry and Chemical Biology, Goethe University Frankfurt am Main, D-60438 Frankfurt, Germany.; Center of Biomolecular Magnetic Resonance (BMRZ), Goethe University Frankfurt am Main, D-60438 Frankfurt, Germany., Schwalbe H; Institute for Organic Chemistry and Chemical Biology, Goethe University Frankfurt am Main, D-60438 Frankfurt, Germany.; Center of Biomolecular Magnetic Resonance (BMRZ), Goethe University Frankfurt am Main, D-60438 Frankfurt, Germany.

Publikováno v: ACS chemical biology [ACS Chem Biol] 2024 Feb 16; Vol. 19 (2), pp. 563-574. Date of Electronic Publication: 2024 Jan 17.

Methyl probes in proteins for determining ligand binding mode in weak protein–ligand complexes

Autor: Mohanty, B, Orts, J, Wang, Geqing, Nebl, S, Alwan, WS, Doak, BC, Williams, ML, Heras, Begona, Mobli, M, Scanlon, MJ

Publikováno v: Scientific Reports. 12

Structures of protein–ligand complexes provide critical information for drug design. Most protein–ligand complex structures are determined using X-ray crystallography, but where crystallography is not able to generate a structure for a complex, N

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3c8af36583a9bcb30933bbdc0e8653d5
https://doi.org/10.1038/s41598-022-13561-y

A Benchmark Study of Protein-Fragment Complex Structure Calculations with N MR ² .

Autor: Torres F; Institute of Molecular Physical Science, Swiss Federal Institute of Technology, ETH-Hönggerberg, 8093 Zurich, Switzerland., Stadler G; Institute of Molecular Physical Science, Swiss Federal Institute of Technology, ETH-Hönggerberg, 8093 Zurich, Switzerland., Kwiatkowski W; Institute of Molecular Physical Science, Swiss Federal Institute of Technology, ETH-Hönggerberg, 8093 Zurich, Switzerland., Orts J; Department of Pharmaceutical Sciences, Faculty of Life Sciences, University of Vienna, Josef-Holaubek-Platz 2, 1090 Vienna, Austria.

Publikováno v: International journal of molecular sciences [Int J Mol Sci] 2023 Sep 20; Vol. 24 (18). Date of Electronic Publication: 2023 Sep 20.

Identification of Natural Products Inhibiting SARS-CoV-2 by Targeting Viral Proteases: A Combined in Silico and in Vitro Approach.

Autor: Wasilewicz A; Department of Pharmaceutical Sciences, University of Vienna, Josef-Holaubek-Platz 2, 1090 Vienna, Austria.; Vienna Doctoral School of Pharmaceutical, Nutritional and Sport Sciences, University of Vienna, Josef-Holaubek-Platz 2, 1090 Vienna, Austria., Kirchweger B; Department of Pharmaceutical Sciences, University of Vienna, Josef-Holaubek-Platz 2, 1090 Vienna, Austria., Bojkova D; Institute of Medical Virology, University Hospital Frankfurt, Paul-Ehrlich-Straße 40, 60596 Frankfurt am Main, Germany., Abi Saad MJ; Department of Pharmaceutical Sciences, University of Vienna, Josef-Holaubek-Platz 2, 1090 Vienna, Austria.; Vienna Doctoral School of Pharmaceutical, Nutritional and Sport Sciences, University of Vienna, Josef-Holaubek-Platz 2, 1090 Vienna, Austria., Langeder J; Department of Pharmaceutical Sciences, University of Vienna, Josef-Holaubek-Platz 2, 1090 Vienna, Austria.; Vienna Doctoral School of Pharmaceutical, Nutritional and Sport Sciences, University of Vienna, Josef-Holaubek-Platz 2, 1090 Vienna, Austria., Bütikofer M; Swiss Federal Institute of Technology, Laboratory of Physical Chemistry, ETH Zurich, Vladimir-Prelog-Weg 1-5/10, 8093 Zurich, Switzerland., Adelsberger S; Department of Pharmaceutical Sciences, University of Vienna, Josef-Holaubek-Platz 2, 1090 Vienna, Austria.; Vienna Doctoral School of Pharmaceutical, Nutritional and Sport Sciences, University of Vienna, Josef-Holaubek-Platz 2, 1090 Vienna, Austria., Grienke U; Department of Pharmaceutical Sciences, University of Vienna, Josef-Holaubek-Platz 2, 1090 Vienna, Austria., Cinatl J Jr; Institute of Medical Virology, University Hospital Frankfurt, Paul-Ehrlich-Straße 40, 60596 Frankfurt am Main, Germany., Petermann O; Pharmaceutical Biochemistry Group, School of Pharmaceutical Sciences, University of Geneva, 1205 Geneva, Switzerland.; Institute of Pharmaceutical Sciences of Western Switzerland, University of Geneva, 1205 Geneva, Switzerland., Scapozza L; Pharmaceutical Biochemistry Group, School of Pharmaceutical Sciences, University of Geneva, 1205 Geneva, Switzerland.; Institute of Pharmaceutical Sciences of Western Switzerland, University of Geneva, 1205 Geneva, Switzerland., Orts J; Department of Pharmaceutical Sciences, University of Vienna, Josef-Holaubek-Platz 2, 1090 Vienna, Austria., Kirchmair J; Department of Pharmaceutical Sciences, University of Vienna, Josef-Holaubek-Platz 2, 1090 Vienna, Austria., Rabenau HF; Institute of Medical Virology, University Hospital Frankfurt, Paul-Ehrlich-Straße 40, 60596 Frankfurt am Main, Germany., Rollinger JM; Department of Pharmaceutical Sciences, University of Vienna, Josef-Holaubek-Platz 2, 1090 Vienna, Austria.

Publikováno v: Journal of natural products [J Nat Prod] 2023 Feb 24; Vol. 86 (2), pp. 264-275. Date of Electronic Publication: 2023 Jan 18.