In silico identification of novel SARS-COV-2 2′-O-methyltransferase (nsp16) inhibitors: structure-based virtual screening, molecular dynamics simulation and MM-PBSA approaches
Mahmoud A. El Hassab, Tamer M. Ibrahim, Sara T. Al‐Rashood, Amal Alharbi, Razan O. Eskandrani, Wagdy M. Eldehna
Abstract
as the best potential nsp16 inhibitor herein identified, as it displayed a better stability and average binding free energy for the ligand-enzyme complex compared to Sinefungin.
Topics & Concepts
Virtual screeningIn silicoPharmacophoreO-methyltransferaseComputational biologyDocking (animal)Drug discoveryDruggabilityEnzymeSevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2)Molecular dynamicsProtein Data Bank (RCSB PDB)ChemistryCoronavirus disease 2019 (COVID-19)BiologyBiochemistryMethyltransferaseInfectious disease (medical specialty)MedicineDiseaseComputational chemistryGenePathologyNursingMethylationComputational Drug Discovery MethodsRNA and protein synthesis mechanismsProtein Structure and Dynamics