Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2

Autor: Stefan Gahbauer, Galen J. Correy, Marion Schuller, Matteo P. Ferla, Yagmur Umay Doruk, Moira Rachman, Taiasean Wu, Morgan Diolaiti, Siyi Wang, R. Jeffrey Neitz, Daren Fearon, Dmytro Radchenko, Yurii Moroz, John J. Irwin, Adam R. Renslo, Jenny C. Taylor, Jason E. Gestwicki, Frank von Delft, Alan Ashworth, Ivan Ahel, Brian K. Shoichet, James S. Fraser

Publikováno v: Proceedings of the National Academy of Sciences of the United States of America, vol 120, iss 2

The nonstructural protein 3 (NSP3) of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) contains a conserved macrodomain enzyme (Mac1) that is critical for pathogenesis and lethality. While small molecule inhibitors of Mac1 have great

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::991faf3ec537a19849a09bb30d7edb38
https://pubmed.ncbi.nlm.nih.gov/36598939

Trifluoromethyl-Substituted Analogues of 1-Aminocyclobutane-1-carboxylic Acid.

Autor: Dmytro Radchenko

Publikováno v: Synlett; Jul2009, Vol. 2009 Issue 11, p1827-1829, 3p

A Multi-Pronged Approach Targeting SARS-CoV-2 Proteins Using Ultra-Large Virtual Screening.

Autor: Gorgulla C; Department of Biological Chemistry and Molecular Pharmacology, Harvard Medical School, Harvard University, Boston, USA.; Department of Physics, Faculty of Arts and Sciences, Harvard University, Cambridge, USA.; Department of Cancer Biology, Dana-Farber Cancer Institute, Boston, USA., Padmanabha Das KM; Department of Biological Chemistry and Molecular Pharmacology, Harvard Medical School, Harvard University, Boston, USA.; Department of Cancer Biology, Dana-Farber Cancer Institute, Boston, USA., Leigh KE; Max-Planck-Institut für Biophysik, Frankfurt, Germany., Cespugli M; Innophore GmbH, Graz, Austria., Fischer PD; Department of Biological Chemistry and Molecular Pharmacology, Harvard Medical School, Harvard University, Boston, USA.; Department of Cancer Biology, Dana-Farber Cancer Institute, Boston, USA.; Department of Pharmacy, Pharmaceutical and Medicinal Chemistry, Saarland University, Saarbrücken, Germany., Wang ZF; Department of Biological Chemistry and Molecular Pharmacology, Harvard Medical School, Harvard University, Boston, USA., Tesseyre G; Google, Mountain View, CA, USA., Pandita S; Google, Mountain View, CA, USA., Shnapir A; Google, Mountain View, CA, USA., Calderaio A; VirtualFlow Organization, https://virtual-flow.org/., Gechev M; Google, Mountain View, CA, USA., Rose A; Mol Consortium, https://molstar.org., Lewis N; Google, Mountain View, CA, USA., Hutcheson C; Google, Mountain View, CA, USA., Yaffe E; Google, Mountain View, CA, USA., Luxenburg R; Google, Mountain View, CA, USA., Herce HD; Department of Biological Chemistry and Molecular Pharmacology, Harvard Medical School, Harvard University, Boston, USA.; Department of Cancer Biology, Dana-Farber Cancer Institute, Boston, USA., Durmaz V; Innophore GmbH, Graz, Austria., Halazonetis TD; Department of Molecular Biology, University of Geneva, Geneva, Switzerland., Fackeldey K; Zuse Institute Berlin (ZIB), Berlin, Germany.; Institute of Mathematics, Technical University Berlin, Berlin, Germany., Patten JJ; Department of Microbiology, Boston University Medical School, Boston University, Boston, USA., Chuprina A; Enamine, Kyiv, Ukraine., Dziuba I; UkrOrgSyntez Ltd., Kyiv, Ukraine., Plekhova A; Chemspace, Kyiv, Ukraine., Moroz Y; Chemspace, Kyiv, Ukraine.; Taras Shevchenko National University of Kyiv, Ukraine., Radchenko D; Enamine, Kyiv, Ukraine.; Taras Shevchenko National University of Kyiv, Ukraine., Tarkhanova O; Chemspace, Kyiv, Ukraine., Yavnyuk I; Enamine, Kyiv, Ukraine., Gruber C; Innophore GmbH, Graz, Austria.; Institute of Molecular Biosciences, University of Graz, Austria., Yust R; Google, Mountain View, CA, USA., Payne D; Google, Mountain View, CA, USA., Näär AM; Department of Nutritional Sciences & Toxicology, University of California Berkeley, USA., Namchuk MN; Department of Biological Chemistry and Molecular Pharmacology, Harvard Medical School, Harvard University, Boston, USA., Davey RA; Department of Microbiology, Boston University Medical School, Boston University, Boston, USA., Wagner G; Department of Biological Chemistry and Molecular Pharmacology, Harvard Medical School, Harvard University, Boston, USA., Kinney J; Google, Mountain View, CA, USA., Arthanari H; Department of Biological Chemistry and Molecular Pharmacology, Harvard Medical School, Harvard University, Boston, USA.; Department of Cancer Biology, Dana-Farber Cancer Institute, Boston, USA.

Publikováno v: ChemRxiv : the preprint server for chemistry [ChemRxiv] 2020 Jul 24. Date of Electronic Publication: 2020 Jul 24.