Evaluation of COVID-19 protease and HIV inhibitors interactions-Reference-Cited by-同舟云学术

Evaluation of COVID-19 protease and HIV inhibitors interactions

Published:2021-08-30 Issue:1 Volume:72 Page:1-8
ISSN:1846-9558
Container-title:Acta Pharmaceutica
language:en
Short-container-title:

Author:

Tran Linh¹²,Tam Dao Ngoc Hien³,Elhadad Heba⁴,Hien Nguyen Minh⁵,Huy Nguyen Tien⁶

Affiliation:

1. Institute of Fundamental and Applied Sciences Duy Tan University , Ho Chi Minh City 700000 Vietnam

2. Faculty of Natural Sciences , Duy Tan University Da Nang City, 550000, Vietnam

3. Asia Shine Trading & Service Co. Ltd ., Ho Chi Minh City, 700000, Vietnam

4. Department of Parasitology, Medical Research Institute , Alexandria University , Alexandria , Egypt

5. School of Medicine , Vietnam National University Ho Chi Minh City, Vietnam

6. Department of Clinical Product Development, Institute of Tropical Medicine, School of Tropical Medicine and Global Health , Nagasaki University Nagasaki 852-8523 , Japan

Abstract

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.

Publisher

Walter de Gruyter GmbH

Subject

Pharmaceutical Science,Pharmacology,General Medicine

Link

https://www.sciendo.com/pdf/10.2478/acph-2022-0010

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