<abstract xmlns="http://www.w3.org/1999/xhtml">

<p>The epidemic of the novel coronavirus disease (COVID-19) that started in 2019 has evoked an urgent demand for finding new potential therapeutic agents. In this study, we performed a molecular docking of anti-HIV drugs to refine HIV protease inhibitors and nucleotide analogues to target COVID-19. The evaluation was based on docking scores calculated by AutoDock Vina and top binding poses were analyzed. Our results suggested that lopinavir, darunavir, atazanavir, remdesivir, and tipranavir have the best binding affinity for the 3-chymotrypsin-like protease of COVID-19. The comparison of the binding sites of three drugs, namely, darunavir, atazanavir and remdesivir, showed an overlap region of the protein pocket. Our study showed a strong affinity between lopinavir, darunavir, atazanavir, tipranavir and COVID-19 protease. However, their efficacy should be confirmed by <italic>in vitro</italic> studies since there are concerns related to interference with their active sites.</p>
</abstract>

The epidemic of the novel coronavirus disease (COVID-19) that started in 2019 has evoked an urgent demand for finding new potential therapeutic agents. In this study, we performed a molecular docking of anti-HIV drugs to refine HIV protease inhibitors and nucleotide analogues to target COVID-19. The evaluation was based on docking scores calculated by AutoDock Vina and top binding poses were analyzed. Our results suggested that lopinavir, darunavir, atazanavir, remdesivir, and tipranavir have the best binding affinity for the 3-chymotrypsin-like protease of COVID-19. The comparison of the binding sites of three drugs, namely, darunavir, atazanavir and remdesivir, showed an overlap region of the protein pocket. Our study showed a strong affinity between lopinavir, darunavir, atazanavir, tipranavir and COVID-19 protease. However, their efficacy should be confirmed by in vitro studies since there are concerns related to interference with their active sites.

Evaluation of COVID-19 protease and HIV inhibitors interactions

Department of Parasitology, Medical Research Institute

Department of Clinical Product Development, Institute of Tropical Medicine, School of Tropical Medicine and Global Health

Acta Pharmaceutica

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

{"article-title":"Evaluation of COVID-19 protease and HIV inhibitors interactions"}

The epidemic of the novel coronavirus disease (COVID-19) that started in 2019 has evoked an urgent demand for finding new potential therapeutic agents. In this...

Evaluation of COVID-19 protease and HIV inhibitors interactions

Publié en ligne: 30 août 2021

Pages: 1 - 8

Accepté: 27 févr. 2021

DOI: https://doi.org/10.2478/acph-2022-0010

Mots clés
COVID-19, SARS-CoV-2, docking study, anti-HIV drugs, protease inhibitors

© 2022 Linh Tran et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Evaluation of COVID-19 protease and HIV inhibitors interactions

Publié en ligne: 30 août 2021

Pages: 1 - 8

Accepté: 27 févr. 2021

DOI: https://doi.org/10.2478/acph-2022-0010

Mots clésCOVID-19, SARS-CoV-2, docking study, anti-HIV drugs, protease inhibitors

© 2022 Linh Tran et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Mots clés
COVID-19, SARS-CoV-2, docking study, anti-HIV drugs, protease inhibitors