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Potentially highly potent drugs for 2019-nCoV

Duc Duy Nguyen, Kaifu Gao, Jiahui Chen, Rui Wang, Guo-Wei Wei
doi: https://doi.org/10.1101/2020.02.05.936013
Duc Duy Nguyen
1Department of Mathematics, Michigan State University, MI 48824, USA
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Kaifu Gao
1Department of Mathematics, Michigan State University, MI 48824, USA
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Jiahui Chen
1Department of Mathematics, Michigan State University, MI 48824, USA
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Rui Wang
1Department of Mathematics, Michigan State University, MI 48824, USA
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Guo-Wei Wei
1Department of Mathematics, Michigan State University, MI 48824, USA
2Department of Biochemistry and Molecular Biology, Michigan State University, MI 48824, USA
3Department of Electrical and Computer Engineering, Michigan State University, MI 48824, USA
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  • For correspondence: wei@math.msu.edu
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Abstract

The World Health Organization (WHO) has declared the 2019 novel coronavirus (2019-nCoV) infection outbreak a global health emergency. Currently, there is no effective anti-2019-nCoV medication. The sequence identity of the 3CL proteases of 2019-nCoV and SARS is 96%, which provides a sound foundation for structural-based drug repositioning (SBDR). Based on a SARS 3CL protease X-ray crystal structure, we construct a 3D homology structure of 2019-nCoV 3CL protease. Based on this structure and existing experimental datasets for SARS 3CL protease inhibitors, we develop an SBDR model based on machine learning and mathematics to screen 1465 drugs in the DrugBank that have been approved by the U.S. Food and Drug Administration (FDA). We found that many FDA approved drugs are potentially highly potent to 2019-nCoV.

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Posted February 13, 2020.
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Potentially highly potent drugs for 2019-nCoV
Duc Duy Nguyen, Kaifu Gao, Jiahui Chen, Rui Wang, Guo-Wei Wei
bioRxiv 2020.02.05.936013; doi: https://doi.org/10.1101/2020.02.05.936013
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Potentially highly potent drugs for 2019-nCoV
Duc Duy Nguyen, Kaifu Gao, Jiahui Chen, Rui Wang, Guo-Wei Wei
bioRxiv 2020.02.05.936013; doi: https://doi.org/10.1101/2020.02.05.936013

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