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. Preprints2020, 2020040015. https://doi.org/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. https://doi.org/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. Preprints2020, 2020040015. https://doi.org/10.20944/preprints202004.0015.v1
APA Style
Sahu, K., Tuszynski, J., Houghton, M., Tyrrell, L., & Noskov, S. (2020). Computational Screening of Molecules Approved in Phase-I Clinical Trials to Identify 3CL Protease Inhibitors to Treat COVID-19. Preprints. https://doi.org/10.20944/preprints202004.0015.v1
Chicago/Turabian Style
Sahu, K., Lorne Tyrrell and Sergei Noskov. 2020 "Computational Screening of Molecules Approved in Phase-I Clinical Trials to Identify 3CL Protease Inhibitors to Treat COVID-19" Preprints. https://doi.org/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.
Keywords
virtual screening; COVID-19; Protease 3CL pro
Subject
Medicine and Pharmacology, Pharmacy
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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?
Commenter:
The commenter has declared there is no conflict of interests.
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?