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in-silico drug repurposing study was carried out to search for
potential COVID-19 antiviral agents. A dataset of 1615 FDA-approved
drugs was docked in the active site of SARS CoV-2 Main protease. A
subset of the top scoring hit compounds was subjected to follow-up
molecular dynamics simulations to further characterise the predicted
binding modes. The main findings are that the drugs Aliskiren,
Capreomycin, Isovuconazonium, emerge as novel potential inhibitors.
We also observed that Ceftolozane, Cobicistat, Carfilzomib and
Saquinavir are well-ranked by our protocol, in agreement with other
recent in silico drug repurposing studies, however MD simulations
shows only potential for the three first, as Saquinavir exhibited an
unstable binding mode. As many HIV-protease inhibitors has been
reported as active and not active, Atazanavir and Lopinavir were
included in the data set in order to rationalize the findings. In
addition, our protocol ranked favourably Dronedarone suggesting that
this recently reported SARS-CoV-2 inhibitor targets SARS-CoV-2 Main