Repurposing FDA-approved Drugs Targeting SARS-CoV2 3CL<sup>pro</sup>: AStudy by Applying Virtual Screening, Molecular Dynamics, MM-PBSACalculations and Covalent Docking
Igor José dos Santos Nascimento, Thiago Mendonça de Aquino, Edeildo Ferreira da Silva‐Júnior
Topics & Concepts
In silicoVirtual screeningPharmacophoreChemistryDrug repositioningMolecular dynamicsComputational biologyDocking (animal)RepurposingADMEDrugPharmacologyComputational chemistryStereochemistryBiochemistryMedicineBiologyEcologyGeneNursingComputational Drug Discovery Methodsthermodynamics and calorimetric analysesClick Chemistry and Applications