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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Veröffentlicht in:Bioorg Chem
Hauptverfasser: Loschwitz, Jennifer, Jäckering, Anna, Keutmann, Monika, Olagunju, Maryam, Eberle, Raphael J., Coronado, Monika Aparecida, Olubiyi, Olujide O., Strodel, Birgit
Format: Artigo
Sprache:Inglês
Veröffentlicht: Elsevier Inc. 2021
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Article
Online Zugang: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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