Interaction of the prototypical α-ketoamide inhibitor with the SARS-CoV-2 main protease active site in silico: Molecular dynamic simulations highlight the stability of the ligand-protein complex
Julia Liang, Eleni Pitsillou, Chris Karagiannis, Kevion K. Darmawan, Ken Ng, Andrew Hung, Tom C. Karagiannis
Topics & Concepts
In silicoProteaseDocking (animal)PeptidomimeticChemistryMolecular modelContext (archaeology)Active siteMolecular mechanicsLigand (biochemistry)StereochemistrySmall moleculeMolecular dynamicsSevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2)Computational biologyCombinatorial chemistryEnzymeCoronavirus disease 2019 (COVID-19)BiochemistryBiologyComputational chemistryMedicinePaleontologyInfectious disease (medical specialty)PeptideNursingPathologyGeneReceptorDiseaseComputational Drug Discovery MethodsSARS-CoV-2 and COVID-19 ResearchProtein Structure and Dynamics