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Acta Pharmaceutica, Vol. 72 No. 1, 2022.

Preliminary communication

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

Evaluation of COVID-19 protease and HIV inhibitors interactions

LINH TRAN orcid id orcid.org/0000-0001-8667-082X ; Institute of Fundamental and Applied Sciences, Duy Tan University, Ho Chi Minh City 700000, Vietnam; Faculty of Natural Sciences, Duy Tan University, Da Nang City, 550000, Vietnam
DAO NGOC HIEN TAM TAM ; Asia Shine Trading & Service Co. Ltd., Ho Chi Minh City, 700000, Vietnam
HEBA ELHADAD ; Department of Parasitology, Medical Research Institute, Alexandria University, Alexandria, Egypt
NGUYEN MINH HIEN orcid id orcid.org/0000-0002-7483-9154 ; School of Medicine, Vietnam National University, Ho Chi Minh City, Vietnam
NGUYEN TIEN HUY orcid id orcid.org/0000-0002-9543-9440 ; Department of Clinical Product Development, Institute of Tropical Medicine, School of Tropical Medicine and Global Health, Nagasaki University, Nagasaki 852-8523, Japan

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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.

Keywords

COVID-19; SAR-CoV-2; docking study; anti-HIV drugs; protease inhibitors

Hrčak ID:

253988

URI

https://hrcak.srce.hr/253988

Publication date:

31.3.2022.

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