Drug repurposing and computational modeling for discovery of inhibitors of the main protease (M<sup>pro</sup>) of SARS-CoV-2
José Rogério A. Silva, Hendrik G. Kruger, Fábio Alberto de Molfetta
Abstract
Structural and energetic features explain why some drugs can be repositioned to inhibit M pro from SARS-CoV-2.
Topics & Concepts
RepurposingDrug repositioningDrug discoverySevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2)ProteaseDrugCoronavirus disease 2019 (COVID-19)ChemistryVirologyComputational biologyPharmacologyBiologyEnzymeBiochemistryMedicineEcologyInfectious disease (medical specialty)DiseasePathologyComputational Drug Discovery MethodsSARS-CoV-2 and COVID-19 Researchthermodynamics and calorimetric analyses