A multi-pronged approach targeting SARS-CoV-2 proteins using ultra-large virtual screening

Article Article scientifique Article A multi-pronged approach targeting SARS-CoV-2 proteins using ultra-large virtual screening eng 2021-02 author Gorgulla Christoph 0000-0001-6986-5270 author Padmanabha Das Krishna M. author Leigh Kendra E. 0000-0002-6467-3330 author Cespugli Marco author Fischer Félix Patrick 81815 author Wang Zi-Fu author Tesseyre Guilhem author Pandita Shreya author Shnapir Alec author Calderaio Anthony 0000-0002-9102-2920 author Gechev Minko author Rose Alexander 0000-0002-0893-5551 author Lewis Noam author Hutcheson Colin author Yaffe Erez author Luxenburg Roni author Herce Henry D. author Durmaz Vedat author Halazonetis Thanos 641033 Département de biologie moléculaire et cellulaire (MOCEL) author Fackeldey Konstantin author Patten J.J. 0000-0002-9770-7525 author Chuprina Alexander author Dziuba Igor author Plekhova Alla author Moroz Yurii author Radchenko Dmytro author Tarkhanova Olga 0000-0003-1880-2872 author Yavnyuk Irina author Gruber Christian author Yust Ryan author Payne Dave 0000-0002-5635-3708 author Näär Anders M. author Namchuk Mark N. author Davey Robert A. 0000-0001-9168-2892 author Wagner Gerhard author Kinney Jamie 0000-0003-4692-691X author Arthanari Haribabu 0000-0002-7281-1289 102021 10.1016/j.isci.2020.102021 33426509 2589-0042 PMC7783459 https://linkinghub.elsevier.com/retrieve/pii/S2589004220312189 <p>The unparalleled global effort to combat the continuing severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) pandemic over the last year has resulted in promising prophylactic measures. However, a need still exists for cheap, effective therapeutics, and targeting multiple points in the viral life cycle could help tackle the current, as well as future, coronaviruses. Here, we leverage our recently developed, ultra-large-scale <i>in silico</i> screening platform, VirtualFlow, to search for inhibitors that target SARS-CoV-2. In this unprecedented structure-based virtual campaign, we screened roughly 1 billion molecules against each of 40 different target sites on 17 different potential viral and host targets. In addition to targeting the active sites of viral enzymes, we also targeted critical auxiliary sites such as functionally important protein-protein interactions.</p> Drugs High-Performance Computing in Bioinformatics Structural Biology Virology Dewey 570 NIAID NIH HHS R01 AI037581 National Institute of General Medical Sciences NCI NIH HHS R01 CA200913 National Institute of Allergy and Infectious Diseases Austrian Science Fund FWF J 4590 NIGMS NIH HHS R01 GM136859 43 Département de biologie moléculaire 161 false iScience 24 2 1c088bc5-dbd5-46fd-879a-500c730a6f6a Article (Published version) Public GORGULLA01.pdf 15871513 application/pdf CC BY-NC-ND-4.0 7312f811993674d7df2293ac5c44ef8cfd5047b8a44189afe79d3cbb206ba7c6 openAccess Faculté des sciences / Section de biologie / Département de biologie moléculaire

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A multi-pronged approach targeting SARS-CoV-2 proteins using ultra-large virtual screening	iScience			2021	90	102

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Fischer, Félix Patrick