Preprint Article Version 2 This version is not peer-reviewed

Computational Screening of Molecules Approved in Phase-I Clinical Trials to Identify 3CL Protease Inhibitors to Treat COVID-19

Version 1 : Received: 1 April 2020 / Approved: 2 April 2020 / Online: 2 April 2020 (11:31:27 CEST)
Version 2 : Received: 2 April 2020 / Approved: 3 April 2020 / Online: 3 April 2020 (15:08:50 CEST)

How to cite: Sahu, K.; Noskov, S.; Tuszynski, J.; Houghton, M.; Tyrrell, D.L. Computational Screening of Molecules Approved in Phase-I Clinical Trials to Identify 3CL Protease Inhibitors to Treat COVID-19. Preprints 2020, 2020040015 (doi: 10.20944/preprints202004.0015.v2). Sahu, K.; Noskov, S.; Tuszynski, J.; Houghton, M.; Tyrrell, D.L. Computational Screening of Molecules Approved in Phase-I Clinical Trials to Identify 3CL Protease Inhibitors to Treat COVID-19. Preprints 2020, 2020040015 (doi: 10.20944/preprints202004.0015.v2).

Abstract

Ligand and structure based virtual screening approaches were applied to clinical stage drugs as well as those approved for human use in an attempt to repurpose drugs for potential use against COVID-19. This approach involved ligand-based shape similarity searches, structure-based docking and pharmacophore searches with the help of pharmacophore queries derived from available ligands and receptor structures. Several compounds appeared as hits in pharmacophore and shape similarity searches and those docking to the SARS-CoV-2 viral 3CL protease were then ranked on the basis of docking scores.

Subject Areas

virtual screening; COVID-19; Protease 3CL pro

Comments (1)

Comment 1
Received: 3 April 2020
Commenter: Kamlesh Sahu
Commenter's Conflict of Interests: Author
Comment: 1- We feel that it is necessary to put a caution at the end of the paper so that nobody tries these drugs unless they are approved by proper channels for use against COVID-19. We need to warn readers against self medicating with these drugs. therefore following paragraph was added at the end. "This computational approach has been applied to rapidly identify drugs to treat COVID-19 and is based on limited information available so far. Authors wish to caution readers against the use of these drugs without prescription till these are experimentally tested and approved for use to treat COVID-19. " 2- Reference 8 was added with following sentence in Method section "We exploited properties of existing HIV protease inhibitors to identify potential viral protease inhibitors as this is one of the promising options [8]." 3- A co-author was added.
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