Accelerating the repurposing of FDA-approved drugs against coronavirus disease-19 (COVID-19)
Simona De Vita, Maria Giovanna Chini, Gianluigi Lauro, Giuseppe Bifulco · RSC Advances · 2020
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.