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 study, we performed a molecular docking of anti-HIV drugs to refine HIV protease inhibitors and nucleotide analogues to target COVID-19. The...
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| Format: | Article |
| Language: | English |
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Sciendo
2022-03-01
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| Series: | Acta Pharmaceutica |
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| Online Access: | https://doi.org/10.2478/acph-2022-0010 |
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| author | Tran Linh Tam Dao Ngoc Hien Elhadad Heba Hien Nguyen Minh Huy Nguyen Tien |
| author_facet | Tran Linh Tam Dao Ngoc Hien Elhadad Heba Hien Nguyen Minh Huy Nguyen Tien |
| author_sort | Tran Linh |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-8b58abd2b8a247d5a565720abc7aeedc |
| institution | Kabale University |
| issn | 1846-9558 |
| language | English |
| publishDate | 2022-03-01 |
| publisher | Sciendo |
| record_format | Article |
| series | Acta Pharmaceutica |
| spelling | doaj-art-8b58abd2b8a247d5a565720abc7aeedc2025-02-02T02:10:55ZengSciendoActa Pharmaceutica1846-95582022-03-017211810.2478/acph-2022-0010Evaluation of COVID-19 protease and HIV inhibitors interactionsTran Linh0Tam Dao Ngoc Hien1Elhadad Heba2Hien Nguyen Minh3Huy Nguyen Tien4Institute of Fundamental and Applied SciencesDuy Tan University, Ho Chi Minh City 700000 VietnamAsia Shine Trading & Service Co. Ltd., Ho Chi Minh City, 700000, VietnamDepartment of Parasitology, Medical Research Institute, Alexandria University, Alexandria, EgyptSchool of Medicine, Vietnam National UniversityHo Chi Minh City, VietnamDepartment of Clinical Product Development, Institute of Tropical Medicine, School of Tropical Medicine and Global Health, Nagasaki UniversityNagasaki852-8523, JapanThe 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.https://doi.org/10.2478/acph-2022-0010covid-19sars-cov-2docking studyanti-hiv drugsprotease inhibitors |
| spellingShingle | Tran Linh Tam Dao Ngoc Hien Elhadad Heba Hien Nguyen Minh Huy Nguyen Tien Evaluation of COVID-19 protease and HIV inhibitors interactions Acta Pharmaceutica covid-19 sars-cov-2 docking study anti-hiv drugs protease inhibitors |
| title | Evaluation of COVID-19 protease and HIV inhibitors interactions |
| title_full | Evaluation of COVID-19 protease and HIV inhibitors interactions |
| title_fullStr | Evaluation of COVID-19 protease and HIV inhibitors interactions |
| title_full_unstemmed | Evaluation of COVID-19 protease and HIV inhibitors interactions |
| title_short | Evaluation of COVID-19 protease and HIV inhibitors interactions |
| title_sort | evaluation of covid 19 protease and hiv inhibitors interactions |
| topic | covid-19 sars-cov-2 docking study anti-hiv drugs protease inhibitors |
| url | https://doi.org/10.2478/acph-2022-0010 |
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