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Título: | Sub-Micromolar Inhibition of SARS-CoV-2 3CLpro by Natural Compounds |
Autor: | Rizzuti, Bruno; Ceballos-Laita, Laura CSIC ORCID; Ortega-Alarcón, David; Jiménez-Alesanco, Ana CSIC; Vega, Sonia; Grande, Fedora; Conforti, Filomena; Abian, Olga CSIC ORCID; Velázquez-Campoy, Adrián | Palabras clave: | SARS-CoV-2 Main protease Eugenol Drug selection Enzyme inhibitors Antivirals Spectroscopy Molecular modeling |
Fecha de publicación: | 1-sep-2021 | Editor: | Molecular Diversity Preservation International | Citación: | Pharmaceuticals 14(9): 892 (2021) | Resumen: | Inhibiting the main protease 3CLpro is the most common strategy in the search for antiviral drugs to fight the infection from SARS-CoV-2. We report that the natural compound eugenol is able to hamper in vitro the enzymatic activity of 3CLpro, the SARS-CoV-2 main protease, with an inhibition constant in the sub-micromolar range (Ki = 0.81 μM). Two phenylpropene analogs were also tested: the same effect was observed for estragole with a lower potency (Ki = 4.1 μM), whereas anethole was less active. The binding efficiency index of these compounds is remarkably favorable due also to their small molecular mass (MW < 165 Da). We envision that nanomolar inhibition of 3CLpro is widely accessible within the chemical space of simple natural compounds | Versión del editor: | https://doi.org/10.3390/ph14090892 | URI: | http://hdl.handle.net/10261/253466 | DOI: | 10.3390/ph14090892 | E-ISSN: | 1424-8247 |
Aparece en las colecciones: | (PTI Salud Global) Colección Especial COVID-19 (IQF) Artículos |
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