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Novel inhibitors of the main protease enzyme of SARS-CoV-2 identified via molecular dynamics simulation-guided in vitro assay
For the COVID-19 pandemic caused by SARS-CoV-2, there are currently no effective drugs or vaccines to treat this coronavirus infection. In this study, we focus on the main protease enzyme of SARS-CoV-2, 3CL(pro), which is critical for viral replication. We employ explicit solvent molecular dynamics...
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| Gepubliceerd in: | Bioorg Chem |
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| Hoofdauteurs: | , , , , , , , |
| Formaat: | Artigo |
| Taal: | Inglês |
| Gepubliceerd in: |
Elsevier Inc.
2021
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| Onderwerpen: | |
| Online toegang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8007184/ https://ncbi.nlm.nih.gov/pubmed/33862474 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.bioorg.2021.104862 |
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