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.

Inhibition of the SARS-CoV-2 Non-structural Protein 5 (NSP5) Protease by Nitrosocarbonyl-Bases Small Molecules

Leusciatti, Marco
Formal Analysis
;
Quadrelli, Paolo
Writing – Original Draft Preparation
2024-01-01

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.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11571/1506935
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