Possibility of HIV-1 protease inhibitors-clinical trial drugs as repurposed drugs for SARS-CoV-2 main protease: a molecular docking, molecular dynamics and binding free energy simulation study
Ancy Iruthayaraj, Mugudeeswaran Sivanandam, P. Kumaradhas
Abstract
enzyme and it may be suitable for the drug repurposing of COVID-19 and further drug designing.Communicated by Ramaswamy H. Sarma.
Topics & Concepts
ProteaseRepurposingDocking (animal)Molecular dynamicsIn silicoChemistryDrug repositioningComputational biologySevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2)DrugEnzymeStereochemistryBiochemistryCoronavirus disease 2019 (COVID-19)PharmacologyBiologyComputational chemistryMedicineEcologyGenePathologyNursingDiseaseInfectious disease (medical specialty)Computational Drug Discovery MethodsSARS-CoV-2 and COVID-19 ResearchProtein Structure and Dynamics