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Evaluation of COVID-19 protease and HIV inhibitors interactions

LINH TRAN   ORCID icon ; 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 icon ; School of Medicine, Vietnam National University, Ho Chi Minh City, Vietnam
NGUYEN TIEN HUY   ORCID icon ; Department of Clinical Product Development, Institute of Tropical Medicine, School of Tropical Medicine and Global Health, Nagasaki University, Nagasaki 852-8523, Japan

Puni tekst: engleski, pdf (979 KB) str. 1-8 preuzimanja: 82* citiraj
APA 6th Edition
TRAN, L., TAM, D.N.H.T., ELHADAD, H., HIEN, N.M. i HUY, N.T. (2022). Evaluation of COVID-19 protease and HIV inhibitors interactions. Acta Pharmaceutica, 72 (1), 1-8.
MLA 8th Edition
TRAN, LINH, et al. "Evaluation of COVID-19 protease and HIV inhibitors interactions." Acta Pharmaceutica, vol. 72, br. 1, 2022, str. 1-8. Citirano 28.11.2021.
Chicago 17th Edition
TRAN, LINH, DAO NGOC HIEN TAM TAM, HEBA ELHADAD, NGUYEN MINH HIEN i NGUYEN TIEN HUY. "Evaluation of COVID-19 protease and HIV inhibitors interactions." Acta Pharmaceutica 72, br. 1 (2022): 1-8.
TRAN, L., et al. (2022). 'Evaluation of COVID-19 protease and HIV inhibitors interactions', Acta Pharmaceutica, 72(1), str. 1-8.
TRAN L, TAM DNHT, ELHADAD H, HIEN NM, HUY NT. Evaluation of COVID-19 protease and HIV inhibitors interactions. Acta Pharm. [Internet]. 2022 [pristupljeno 28.11.2021.];72(1):1-8.
L. TRAN, D.N.H.T. TAM, H. ELHADAD, N.M. HIEN i N.T. HUY, "Evaluation of COVID-19 protease and HIV inhibitors interactions", Acta Pharmaceutica, vol.72, br. 1, str. 1-8, 2022. [Online].

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.

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

Hrčak ID: 253988


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