Accelerating the repurposing of FDA-approved drugs against coronavirus disease-19 (COVID-19)
Simona De Vita, Maria Giovanna Chini, Gianluigi Lauro, Giuseppe Bifulco
Abstract
spike protein) were further tested with molecular dynamics simulations to confirm the promising binding modes, obtaining encouraging results such as high stability of the complex during the simulation and a good protein-ligand interaction network involving some important residues of each target. Moreover, the recent outcomes highlighting the inhibitory activity of quercetin, a natural compound strictly related to rutin, on the SARS-CoV-2 main protease, strengthened the applicability of the proposed workflow.
Topics & Concepts
RepurposingCoronavirus disease 2019 (COVID-19)Drug repositioningSevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2)Coronavirus2019-20 coronavirus outbreakMedicinePharmacologyDrug approvalVirologyProtocol (science)DiseaseDrugInfectious disease (medical specialty)BiologyAlternative medicineInternal medicineEcologyOutbreakPathologyComputational Drug Discovery MethodsSARS-CoV-2 and COVID-19 ResearchPharmacological Receptor Mechanisms and Effects