Preprint Article Version 1 This version is not peer-reviewed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.; Tuszynski, J.; Houghton, M.; Tyrrell, L.; Noskov, S. 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.v1). Sahu, K.; Tuszynski, J.; Houghton, M.; Tyrrell, L.; Noskov, S. 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.v1).

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: 9 May 2020
Commenter: Gurudeeban Selvaraj
The commenter has declared there is no conflict of interests.
Comment: Dear Authors, It is a quite good study. I am just curious about the following things because one of the author (Prof. Jack A. Tuszynski) involved in both studies Maria Bzówka et al 2020, stated that their detailed analysis of the binding pocket’s conformational changes during simulation time indicates its flexibility and plasticity, which dashes hope for rapid and reliable drug design (https://doi.org/10.1101/2020.02.27.968008). I would like to know, 1) Whether authors fix those issues before drug design for the main proteinase? 2) How about the reliability of further studies targeting 3cLpro?
+ Respond to this comment

We encourage comments and feedback from a broad range of readers. See criteria for comments and our diversity statement.

Leave a public comment
Send a private comment to the author(s)
Views 0
Downloads 0
Comments 1
Metrics 0


×
Alerts
Notify me about updates to this article or when a peer-reviewed version is published.