Importance of glutamine 189 flexibility in SARS-CoV-2 main protease: Lesson learned from in silico virtual screening of ChEMBL database and molecular dynamics
Mohamed A. Said, Amgad Albohy, Mohamed A. Abdelrahman, Hany S. Ibrahim
Topics & Concepts
chEMBLPharmacophoreVirtual screeningIn silicoProteaseDocking (animal)Computational biologySevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2)Molecular dynamicsCoronavirus disease 2019 (COVID-19)Drug repositioningDrugBankDatabasePharmacologyChemistryMedicineDrugBioinformaticsBiologyDrug discoveryComputer scienceEnzymeBiochemistryComputational chemistryNursingPathologyGeneInfectious disease (medical specialty)DiseaseComputational Drug Discovery MethodsSARS-CoV-2 and COVID-19 Researchthermodynamics and calorimetric analyses