In the present work, we have designed and synthesized potential NSP5 protease allosteric inhibitors exploiting both docking and molecular dynamic data on SARS-CoV-2. The chemical protocols were developed on the basis of 1,3-dipolar cycloaddition reactions as well as the chemistry of nitrosocarbonyl intermediates. Computational studies were first conducted for determining the best candidate for SARS-CoV-2 NSP5 protease inhibition. Selected compounds were submitted to biological tests, showing low cytotoxicity and moderate activity.
Leusciatti, M., Macchi, B., Marino-Merlo, F., Stefanizzi, V., Mastino, A., Morra, G., et al. (2024). Inhibition of the SARS-CoV-2 Non-structural Protein 5 (NSP5) Protease by Nitrosocarbonyl-Bases Small Molecules. ACS OMEGA, 9(40), 41599-41615 [10.1021/acsomega.4c05480].
Inhibition of the SARS-CoV-2 Non-structural Protein 5 (NSP5) Protease by Nitrosocarbonyl-Bases Small Molecules
Macchi, Beatrice;Stefanizzi, Valeria;
2024-10-08
Abstract
In the present work, we have designed and synthesized potential NSP5 protease allosteric inhibitors exploiting both docking and molecular dynamic data on SARS-CoV-2. The chemical protocols were developed on the basis of 1,3-dipolar cycloaddition reactions as well as the chemistry of nitrosocarbonyl intermediates. Computational studies were first conducted for determining the best candidate for SARS-CoV-2 NSP5 protease inhibition. Selected compounds were submitted to biological tests, showing low cytotoxicity and moderate activity.| File | Dimensione | Formato | |
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