Fast Identification of Possible Drug Treatment of Coronavirus Disease-19 (COVID-19) through Computational Drug Repurposing Study
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Abstract
The recent outbreak of novel coronavirus disease-19 (COVID-19) calls for and welcomes possible treatment strategies using drugs on the market. It is very efficient to apply computer-aided drug design techniques to quickly identify promising drug repurposing candidates, especially after the detailed 3D structures of key viral proteins are resolved. The virus causing COVID-19 is SARS-CoV-2. Taking advantage of a recently released crystal structure of SARS-CoV-2 main protease in complex with a covalently bonded inhibitor, N3 (Liu et al., 10.2210/pdb6LU7/pdb), I conducted virtual docking screening of approved drugs and drug candidates in clinical trials. For the top docking hits, I then performed molecular…
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1Topics & keywords
Topics
Keywords
- Drug repositioning
- Coronavirus disease 2019 (COVID-19)
- Drug
- Coronavirus
- Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2)
- Repurposing
- 2019-20 coronavirus outbreak
- Identification (biology)
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