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Potent and selective covalent inhibition of the papain-like protease from SARS-CoV-2.

Autor: Sanders BC; Biosciences Division, Oak Ridge National Laboratory, Oak Ridge, TN, USA. sandersbc@ornl.gov., Pokhrel S; Department of Chemical and Systems Biology, Stanford University School of Medicine, Stanford, CA, USA.; Biological Sciences Division, SLAC National Accelerator Laboratory, Menlo Park, CA, USA., Labbe AD; Biosciences Division, Oak Ridge National Laboratory, Oak Ridge, TN, USA., Mathews II; Stanford Synchrotron Radiation Lightsource, Menlo Park, CA, USA., Cooper CJ; Biosciences Division, Oak Ridge National Laboratory, Oak Ridge, TN, USA., Davidson RB; Biosciences Division, Oak Ridge National Laboratory, Oak Ridge, TN, USA., Phillips G; Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, TN, USA., Weiss KL; Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, TN, USA., Zhang Q; Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, TN, USA., O'Neill H; Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, TN, USA., Kaur M; Department of Structural Biology, Stanford University School of Medicine, Stanford, CA, USA., Schmidt JG; B-11 Bioenergy and Biome Sciences, Bioscience Division, Los Alamos National Laboratory, Los Alamos, NM, USA., Reichard W; Department of Microbiology, Immunology and Biochemistry, University of Tennessee Health Science Center, Memphis, TN, USA., Surendranathan S; Regional Biocontainment Laboratory, University of Tennessee Health Science Center, Memphis, TN, USA., Parvathareddy J; Regional Biocontainment Laboratory, University of Tennessee Health Science Center, Memphis, TN, USA., Phillips L; Institute for Antiviral Research, Department of Animal, Dairy, and Veterinary Sciences, Utah State University, Logan, UT, USA., Rainville C; Progenra Inc., Malvern, PA, USA., Sterner DE; Progenra Inc., Malvern, PA, USA., Kumaran D; Biology Department, Brookhaven National Laboratory, Upton, NY, USA., Andi B; Center for BioMolecular Structure, National Synchrotron Light Source II, Brookhaven National Laboratory, Upton, NY, USA., Babnigg G; Center for Structural Genomics of Infectious Diseases, Consortium for Advanced Science and Engineering, University of Chicago, Chicago, IL, USA.; Biosciences Division, Argonne National Laboratory, Argonne, IL, USA., Moriarty NW; Molecular Biosciences and Integrated Bioimaging, Lawrence Berkeley National Laboratory, Berkeley, CA, USA., Adams PD; Molecular Biosciences and Integrated Bioimaging, Lawrence Berkeley National Laboratory, Berkeley, CA, USA.; Department of Bioengineering, University of California, Berkeley, CA, USA., Joachimiak A; Center for Structural Genomics of Infectious Diseases, Consortium for Advanced Science and Engineering, University of Chicago, Chicago, IL, USA.; Structural Biology Center, X-ray Science Division, Argonne National Laboratory, Argonne, IL, USA.; Department of Biochemistry and Molecular Biology, University of Chicago, Chicago, IL, USA., Hurst BL; Institute for Antiviral Research, Department of Animal, Dairy, and Veterinary Sciences, Utah State University, Logan, UT, USA., Kumar S; Progenra Inc., Malvern, PA, USA., Butt TR; Progenra Inc., Malvern, PA, USA., Jonsson CB; Department of Microbiology, Immunology and Biochemistry, University of Tennessee Health Science Center, Memphis, TN, USA., Ferrins L; Department of Chemistry and Chemical Biology, Northeastern University, Boston, MA, USA., Wakatsuki S; Department of Chemical and Systems Biology, Stanford University School of Medicine, Stanford, CA, USA. soichi.wakatsuki@stanford.edu.; Stanford Synchrotron Radiation Lightsource, Menlo Park, CA, USA. soichi.wakatsuki@stanford.edu.; Department of Structural Biology, Stanford University School of Medicine, Stanford, CA, USA. soichi.wakatsuki@stanford.edu., Galanie S; Biosciences Division, Oak Ridge National Laboratory, Oak Ridge, TN, USA.; Department of Process Research and Development, Merck & Co., Inc., Rahway, NJ, USA., Head MS; Joint Institute for Biological Sciences, Oak Ridge National Laboratory, Oak Ridge, TN, USA.; Computing and Computational Sciences Directorate, Oak Ridge National Laboratory, Oak Ridge, TN, USA.; Computational and Data Sciences, Center for Research Acceleration by Digital Innovation, Amgen, Inc., Thosand Oaks, CA, USA., Parks JM; Biosciences Division, Oak Ridge National Laboratory, Oak Ridge, TN, USA. parksjm@ornl.gov.

Publikováno v: Nature communications [Nat Commun] 2023 Mar 28; Vol. 14 (1), pp. 1733. Date of Electronic Publication: 2023 Mar 28.

Potent and Selective Covalent Inhibition of the Papain-like Protease from SARS-CoV-2.

Autor: Sanders B; Oak Ridge National Laboratory., Pokhrel S; Stanford University., Labbe A; Oak Ridge National Laboratory., Mathews I; SLAC National Accelerator Laboratory., Cooper C; Oak Ridge National Laboratory., Davidson R; Oak Ridge National Laboratory., Phillips G; Oak Ridge National Laboratory., Weiss K; Oak Ridge National Laboratory., Zhang Q; Oak Ridge National Laboratory., O'Neill H; Oak Ridge National Laboratory., Kaur M; Stanford University., Ferrins L; Northeastern University., Schmidt J; Los Alamos National Laboratory., Reichard W; University of Tennessee Health Science Center., Surendranathan S; University of Tennessee Health Science Center., Parvathareddy J; University of Tennessee Health Science Center., Phillips L; Utah State University., Rainville C; Progenra Inc., Sterner D; Progenra Inc., Kumaran D; Brookhaven National Laboratory., Andi B; Brookhaven National Laboratory., Babnigg G; Argonne National Laboratory., Moriarrty N; Lawrence Berkeley National Laboratory., Adams P; Lawrence Berkeley Laboratory., Joachimiak A; University of Chicago., Hurst B; Institute for Antiviral Research, Utah State University., Kumar S; Progenra., Butt T; Progenra., Jonsson C; University of Tennessee Health Science Center., Wakatsuki S; Stanford University., Galanie S; Oak Ridge National Lab., Head M; Oak Ridge National Laboratory., Parks J; Oak Ridge National Laboratory.

Publikováno v: Research square [Res Sq] 2022 Jul 21. Date of Electronic Publication: 2022 Jul 21.

Drug Repurposing to Identify Nilotinib as a Potential SARS-CoV-2 Main Protease Inhibitor: Insights from a Computational and In Vitro Study.

Autor: Banerjee S; Department of Physical Sciences, University of Arkansas Fort Smith, 5210 Grand Avenue, Fort Smith, Arkansas 72904, United States., Yadav S; Department of Chemistry, Shiv Nadar University, Gautam Buddha Nagar, Uttar Pradesh 201314, India., Banerjee S; Department of Chemistry, School of Basic and Applied Sciences, Adamas University, Kolkata 700126, India., Fakayode SO; Department of Physical Sciences, University of Arkansas Fort Smith, 5210 Grand Avenue, Fort Smith, Arkansas 72904, United States., Parvathareddy J; Regional Biocontainment Laboratory, University of Tennessee Health Science Center, 901 Monroe Avenue, Memphis, Tennessee 38163, United States., Reichard W; Department of Microbiology, Immunology, and Biochemistry, University of Tennessee Health Science Center, Memphis, Tennessee 38163, United States., Surendranathan S; Regional Biocontainment Laboratory, University of Tennessee Health Science Center, 901 Monroe Avenue, Memphis, Tennessee 38163, United States., Mahmud F; Department of Bioengineering, Rice University, 6100 Main Street, Houston, Texas 77005, United States., Whatcott R; Department of Physical Sciences, University of Arkansas Fort Smith, 5210 Grand Avenue, Fort Smith, Arkansas 72904, United States., Thammathong J; Department of Physical Sciences, University of Arkansas Fort Smith, 5210 Grand Avenue, Fort Smith, Arkansas 72904, United States., Meibohm B; Department of Pharmaceutical Sciences, College of Pharmacy, University of Tennessee Health Science Center, Memphis, Tennessee 38163, United States., Miller DD; Department of Pharmaceutical Sciences, College of Pharmacy, University of Tennessee Health Science Center, Memphis, Tennessee 38163, United States., Jonsson CB; Regional Biocontainment Laboratory, University of Tennessee Health Science Center, 901 Monroe Avenue, Memphis, Tennessee 38163, United States.; Department of Microbiology, Immunology, and Biochemistry, University of Tennessee Health Science Center, Memphis, Tennessee 38163, United States.; Department of Pharmaceutical Sciences, College of Pharmacy, University of Tennessee Health Science Center, Memphis, Tennessee 38163, United States., Dubey KD; Department of Chemistry, Shiv Nadar University, Gautam Buddha Nagar, Uttar Pradesh 201314, India.

Publikováno v: Journal of chemical information and modeling [J Chem Inf Model] 2021 Nov 22; Vol. 61 (11), pp. 5469-5483. Date of Electronic Publication: 2021 Oct 20.

Potent Henipavirus Neutralization by Antibodies Recognizing Diverse Sites on Hendra and Nipah Virus Receptor Binding Protein.

Autor: Dong J; The Vanderbilt Vaccine Center, Vanderbilt University Medical Center, Nashville, TN 37232, USA., Cross RW; Department of Microbiology & Immunology, The University of Texas Medical Branch, Galveston, TX 77555, USA., Doyle MP; Department of Pathology, Microbiology and Immunology, Vanderbilt University Medical Center, Nashville, TN 37232, USA., Kose N; The Vanderbilt Vaccine Center, Vanderbilt University Medical Center, Nashville, TN 37232, USA., Mousa JJ; The Vanderbilt Vaccine Center, Vanderbilt University Medical Center, Nashville, TN 37232, USA., Annand EJ; Sydney School of Veterinary Science and Marie Bashir Institute for Infectious Diseases and Biosecurity, University of Sydney, Sydney, NSW, Australia; Black Mountain Laboratories & Australian Centre for Disease Preparedness, Health and Biosecurity, CSIRO, Canberra, ACT, Australia., Borisevich V; Department of Microbiology & Immunology, The University of Texas Medical Branch, Galveston, TX 77555, USA., Agans KN; Department of Microbiology & Immunology, The University of Texas Medical Branch, Galveston, TX 77555, USA., Sutton R; The Vanderbilt Vaccine Center, Vanderbilt University Medical Center, Nashville, TN 37232, USA., Nargi R; The Vanderbilt Vaccine Center, Vanderbilt University Medical Center, Nashville, TN 37232, USA., Majedi M; The Vanderbilt Vaccine Center, Vanderbilt University Medical Center, Nashville, TN 37232, USA., Fenton KA; Department of Microbiology & Immunology, The University of Texas Medical Branch, Galveston, TX 77555, USA., Reichard W; The Vanderbilt Vaccine Center, Vanderbilt University Medical Center, Nashville, TN 37232, USA., Bombardi RG; The Vanderbilt Vaccine Center, Vanderbilt University Medical Center, Nashville, TN 37232, USA., Geisbert TW; Department of Microbiology & Immunology, The University of Texas Medical Branch, Galveston, TX 77555, USA., Crowe JE Jr; The Vanderbilt Vaccine Center, Vanderbilt University Medical Center, Nashville, TN 37232, USA; Department of Microbiology & Immunology, The University of Texas Medical Branch, Galveston, TX 77555, USA; Department of Pediatrics, Vanderbilt University Medical Center, Nashville, TN 37232, USA. Electronic address: james.crowe@vumc.org.

Publikováno v: Cell [Cell] 2020 Dec 10; Vol. 183 (6), pp. 1536-1550.e17.