Ligand and structure-based Virtual Screening Applied to the SARS-CoV-2 Main Protease: an <i>In Silico</i> Repurposing Study
Wítor Ribeiro Ferraz, Renan Augusto Gomes, Andre Luis S Novaes, Gustavo Henrique Goulart Trossini
Abstract
We identified three approved drugs as promising inhibitors of the main viral protease and suggested design insights for future studies for development of novel selective inhibitors.
Topics & Concepts
In silicoRepurposingVirtual screeningDrug repositioningComputational biologySevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2)ProteaseCoronavirus disease 2019 (COVID-19)Virology2019-20 coronavirus outbreakBiologyDrug discoveryChemistryPharmacologyBioinformaticsMedicineBiochemistryEnzymeDrugEcologyPathologyInfectious disease (medical specialty)DiseaseGeneOutbreakComputational Drug Discovery MethodsSARS-CoV-2 and COVID-19 ResearchSARS-CoV-2 detection and testing