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10.3390/ijms22042065

http://scihub22266oqcxt.onion/10.3390/ijms22042065
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33669738!7922391!33669738
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suck abstract from ncbi


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pmid33669738      Int+J+Mol+Sci 2021 ; 22 (4): ä
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  • Computational Selectivity Assessment of Protease Inhibitors against SARS-CoV-2 #MMPMID33669738
  • Fischer A; Sellner M; Mitusinska K; Bzowka M; Lill MA; Gora A; Smiesko M
  • Int J Mol Sci 2021[Feb]; 22 (4): ä PMID33669738show ga
  • The pandemic of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) poses a serious global health threat. Since no specific therapeutics are available, researchers around the world screened compounds to inhibit various molecular targets of SARS-CoV-2 including its main protease (M(pro)) essential for viral replication. Due to the high urgency of these discovery efforts, off-target binding, which is one of the major reasons for drug-induced toxicity and safety-related drug attrition, was neglected. Here, we used molecular docking, toxicity profiling, and multiple molecular dynamics (MD) protocols to assess the selectivity of 33 reported non-covalent inhibitors of SARS-CoV-2 M(pro) against eight proteases and 16 anti-targets. The panel of proteases included SARS-CoV M(pro), cathepsin G, caspase-3, ubiquitin carboxy-terminal hydrolase L1 (UCHL1), thrombin, factor Xa, chymase, and prostasin. Several of the assessed compounds presented considerable off-target binding towards the panel of proteases, as well as the selected anti-targets. Our results further suggest a high risk of off-target binding to chymase and cathepsin G. Thus, in future discovery projects, experimental selectivity assessment should be directed toward these proteases. A systematic selectivity assessment of SARS-CoV-2 M(pro) inhibitors, as we report it, was not previously conducted.
  • |*COVID-19 Drug Treatment[MESH]
  • |Antiviral Agents/*chemistry/*pharmacology[MESH]
  • |COVID-19/enzymology[MESH]
  • |Coronavirus 3C Proteases/antagonists & inhibitors/chemistry/metabolism[MESH]
  • |Drug Discovery/methods[MESH]
  • |Humans[MESH]
  • |Molecular Docking Simulation/methods[MESH]
  • |Peptide Hydrolases/chemistry/metabolism[MESH]
  • |Protease Inhibitors/*chemistry/*pharmacology[MESH]


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