Structural stability of SARS-CoV-2 3CLpro and identification of quercetin as an inhibitor by experimental screening
Olga Abián, David Ortega-Alarcón, Ana Jiménez-Alesanco, Laura Ceballos-Laita, Sonia Vega, Hugh T. Reyburn, Bruno Rizzuti, Adrián Velázquez‐Campoy
Topics & Concepts
Drug discoveryPolyproteinsQuercetinCoronavirusNatural productVirtual screeningProteaseComputational biologyIndinavirChemistryDrugSevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2)Small moleculeCoronavirus disease 2019 (COVID-19)BiologyBiochemistryPharmacologyVirologyEnzymeInfectious disease (medical specialty)VirusViral loadMedicineDiseaseAntioxidantAntiretroviral therapyPathologyComputational Drug Discovery MethodsSARS-CoV-2 and COVID-19 Researchthermodynamics and calorimetric analyses