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Accelerating the repurposing of FDA-approved drugs against coronavirus disease-19 (COVID-19).
De Vita, Simona; Chini, Maria Giovanna; Lauro, Gianluigi; Bifulco, Giuseppe.
  • De Vita S; Department of Pharmacy, University of Salerno Via Giovanni Paolo II 132 Fisciano 84084 Italy glauro@unisa.it bifulco@unisa.it +39 89 969176 +39 89 969741.
  • Chini MG; Department of Biosciences and Territory, University of Molise C.da Fonte Lappone 86090 Pesche (IS) Italy.
  • Lauro G; Department of Pharmacy, University of Salerno Via Giovanni Paolo II 132 Fisciano 84084 Italy glauro@unisa.it bifulco@unisa.it +39 89 969176 +39 89 969741.
  • Bifulco G; Department of Pharmacy, University of Salerno Via Giovanni Paolo II 132 Fisciano 84084 Italy glauro@unisa.it bifulco@unisa.it +39 89 969176 +39 89 969741.
RSC Adv ; 10(67): 40867-40875, 2020 Nov 09.
Article in English | MEDLINE | ID: covidwho-943925
ABSTRACT
The recent release of the main protein structures belonging to SARS CoV-2, responsible for the coronavirus disease-19 (COVID-19), strongly pushed for identifying valuable drug treatments. With this aim, we show a repurposing study on FDA-approved drugs applying a new computational protocol and introducing a novel parameter called IVSratio. Starting with a virtual screening against three SARS CoV-2 targets (main protease, papain-like protease, spike protein), the top-ranked molecules were reassessed combining the Inverse Virtual Screening novel approach and MM-GBSA calculations. Applying this protocol, a list of drugs was identified against the three investigated targets. Also, the top-ranked selected compounds on each target (rutin vs. main protease, velpatasvir vs. papain-like protease, lomitapide vs. 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.

Full text: Available Collection: International databases Database: MEDLINE Language: English Journal: RSC Adv Year: 2020 Document Type: Article

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Full text: Available Collection: International databases Database: MEDLINE Language: English Journal: RSC Adv Year: 2020 Document Type: Article