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Repurposing Therapeutics for COVID-19: Supercomputer-Based Docking to the SARS-CoV-2 Viral Spike Protein and Viral Spike Protein-Human ACE2 Interface

preprint
revised on 21.02.2020, 17:41 and posted on 24.02.2020, 06:09 by Micholas Smith, Jeremy C. Smith
The novel Wuhan coronavirus (SARS-CoV-2) has been sequenced, and the virus shares substantial similarity with SARS-CoV. Here, using a computational model of the spike protein (S-protein) of SARS-CoV-2 interacting with the human ACE2 receptor, we make use of the world's most powerful supercomputer, SUMMIT, to enact an ensemble docking virtual high-throughput screening campaign and identify small-molecules which bind to either the isolated Viral S-protein at its host receptor region or to the S protein-human ACE2 interface. We hypothesize the identified small-molecules may be repurposed to limit viral recognition of host cells and/or disrupt host-virus interactions. A ranked list of compounds is given that can be tested experimentally.

History

Email Address of Submitting Author

msmit316@utk.edu

Institution

The University of Tennessee, Knoxville & Oak Ridge National Laboratory

Country

USA

ORCID For Submitting Author

0000-0002-0777-7539

Declaration of Conflict of Interest

None

Version Notes

Version 2.00, addition of docking results to isolated S-protein at S-protein ACE2 receptor interface region. Updated SI with rankings of top-pose scores provided in excel tables instead of plain-text files.

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