Version 1
: Received: 16 February 2020 / Approved: 17 February 2020 / Online: 17 February 2020 (07:28:31 CET)
Version 2
: Received: 27 February 2020 / Approved: 29 February 2020 / Online: 29 February 2020 (12:43:40 CET)
How to cite:
Chang, Y.; Tung, Y.; Lee, K.; Chen, T.; Hsiao, Y.; Chang, H.; Hsieh, T.; Su, C.; Wang, S.; Yu, J.; Shih, S.; Lin, Y.; Lin, Y.; Tu, Y.E.; Tung, C.; Chen, C. Potential Therapeutic Agents for COVID-19 Based on the Analysis of Protease and RNA Polymerase Docking. Preprints2020, 2020020242 (doi: 10.20944/preprints202002.0242.v1).
Chang, Y.; Tung, Y.; Lee, K.; Chen, T.; Hsiao, Y.; Chang, H.; Hsieh, T.; Su, C.; Wang, S.; Yu, J.; Shih, S.; Lin, Y.; Lin, Y.; Tu, Y.E.; Tung, C.; Chen, C. Potential Therapeutic Agents for COVID-19 Based on the Analysis of Protease and RNA Polymerase Docking. Preprints 2020, 2020020242 (doi: 10.20944/preprints202002.0242.v1).
Cite as:
Chang, Y.; Tung, Y.; Lee, K.; Chen, T.; Hsiao, Y.; Chang, H.; Hsieh, T.; Su, C.; Wang, S.; Yu, J.; Shih, S.; Lin, Y.; Lin, Y.; Tu, Y.E.; Tung, C.; Chen, C. Potential Therapeutic Agents for COVID-19 Based on the Analysis of Protease and RNA Polymerase Docking. Preprints2020, 2020020242 (doi: 10.20944/preprints202002.0242.v1).
Chang, Y.; Tung, Y.; Lee, K.; Chen, T.; Hsiao, Y.; Chang, H.; Hsieh, T.; Su, C.; Wang, S.; Yu, J.; Shih, S.; Lin, Y.; Lin, Y.; Tu, Y.E.; Tung, C.; Chen, C. Potential Therapeutic Agents for COVID-19 Based on the Analysis of Protease and RNA Polymerase Docking. Preprints 2020, 2020020242 (doi: 10.20944/preprints202002.0242.v1).
Abstract
The outbreak of novel coronavirus (COVID-19) infections occurring in 2019 is in dire need of finding potential therapeutic agents. In this study, we used molecular docking strategies to repurpose HIV protease inhibitors and nucleotide analogues for COVID-19. The evaluation was made on docking scores calculated by AutoDock Vina and RosettaCommons. Preliminary results suggested that Indinavir and Remdesivir have the best docking scores and the comparison of the docking sites of these two drugs shows a near perfect dock in the overlap region of the protein pocket. However, the active sites inferred from the proteins of SARS coronavirus are not compatible with the docking site of COVID-19, which may give rise to concern in the efficacy of drugs.
Keywords
COVID-19; molecular docking; HIV protease inhibitor; nucleotide analogues
Subject
MEDICINE & PHARMACOLOGY, Pharmacology & Toxicology
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.
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