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COVID-19 and the Importance of Being Prepared: A Multidisciplinary Strategy for the Discovery of Antivirals to Combat Pandemics.
Galvez-Llompart, Maria; Zanni, Riccardo; Galvez, Jorge; Basak, Subhash C; Goyal, Sagar M.
Afiliação
  • Galvez-Llompart M; Molecular Topology & Drug Design Research Unit, Department of Physical Chemistry, University of Valencia, 46100 Burjasot, Spain.
  • Zanni R; Molecular Topology & Drug Design Research Unit, Department of Physical Chemistry, University of Valencia, 46100 Burjasot, Spain.
  • Galvez J; Molecular Topology & Drug Design Research Unit, Department of Physical Chemistry, University of Valencia, 46100 Burjasot, Spain.
  • Basak SC; Department of Chemistry and Biochemistry, University of Minnesota, Duluth, MN 55812, USA.
  • Goyal SM; Veterinary Population Medicine Department, College of Veterinary Medicine, University of Minnesota, Saint Paul, MN 55108, USA.
Biomedicines ; 10(6)2022 Jun 07.
Article em En | MEDLINE | ID: mdl-35740363
During an emergency, such as a pandemic in which time and resources are extremely scarce, it is important to find effective and rapid solutions when searching for possible treatments. One possibility in this regard is the repurposing of available "on the market" drugs. This is a proof of the concept study showing the potential of a collaboration between two research groups, engaged in computer-aided drug design and control of viral infections, for the development of early strategies to combat future pandemics. We describe a QSAR (quantitative structure activity relationship) based repurposing study on molecular topology and molecular docking for identifying inhibitors of the main protease (Mpro) of SARS-CoV-2, the causative agent of COVID-19. The aim of this computational strategy was to create an agile, rapid, and efficient way to enable the selection of molecules capable of inhibiting SARS-CoV-2 protease. Molecules selected through in silico method were tested in vitro using human coronavirus 229E as a surrogate for SARS-CoV-2. Three strategies were used to screen the antiviral activity of these molecules against human coronavirus 229E in cell cultures, e.g., pre-treatment, co-treatment, and post-treatment. We found >99% of virus inhibition during pre-treatment and co-treatment and 90−99% inhibition when the molecules were applied post-treatment (after infection with the virus). From all tested compounds, Molport-046-067-769 and Molport-046-568-802 are here reported for the first time as potential anti-SARS-CoV-2 compounds.
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: Biomedicines Ano de publicação: 2022 Tipo de documento: Article País de afiliação: Espanha

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: Biomedicines Ano de publicação: 2022 Tipo de documento: Article País de afiliação: Espanha