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6 December 2022 Virtual screening for finding inhibitor against the main protease of SARS-Cov-2 from the FDA-approved drugs database
Xiaogang Liu, Shiye Wu, Zitong Zhu, Ying Wang, Binquan Gou
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Proceedings Volume 12458, International Conference on Biomedical and Intelligent Systems (IC-BIS 2022); 124581F (2022) https://doi.org/10.1117/12.2660944
Event: International Conference on Biomedical and Intelligent Systems, 2022, Chengdu, China
Abstract
At the end of 2019, a new coronavirus suddenly broke out all over the world. To date, there is still no targeted medicine available for the treatment of this disease. Vaccine is essential for controlling the epidemic of SARS-CoV-2. But the effective of vaccine was reduced because of the SARS-CoV-2 constant mutation. It is gratifying that scientist uncover the infection mechanisms of the SARS-CoV-2. The main protease of SARS-CoV-2 is highly conserved and plays an important role of the life cycle of virus. Therefore, we executed virtual screening on the FDA-approved database and hoped to find a potential candidate against the main protease. As a result, we obtained eight available active compounds derived from the database through molecular dynamics simulations. As antiviral treatment candidates, the drugs can also be used to clinical emergencies.
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Xiaogang Liu, Shiye Wu, Zitong Zhu, Ying Wang, and Binquan Gou "Virtual screening for finding inhibitor against the main protease of SARS-Cov-2 from the FDA-approved drugs database", Proc. SPIE 12458, International Conference on Biomedical and Intelligent Systems (IC-BIS 2022), 124581F (6 December 2022); https://doi.org/10.1117/12.2660944
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KEYWORDS
Proteins
Chemical species
Toxicity
Blood
Blood brain barrier
Clinical trials
In vitro testing
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