Potential COVID-19 therapies from computational repurposing of drugs and natural products against the SARS-CoV-2 helicase

04 March 2022, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


Repurposing of existing drugs is a rapid way to find potential new treatments for SARS-CoV-2. Here we applied a virtual screening approach using Autodock Vina and molecular dynamic simulation in tandem to screen and calculate binding energies of repurposed drugs against the SARS-CoV-2 helicase protein (non-structural protein nsp13). Amongst the top hits from our study were antivirals, antihistamines, and antipsychotics plus a range of other drugs. Approximately 30% of our top 87 hits had published evidence indicating in vivo or in vitro SARS-CoV-2 activity. Top hits not previously reported to have SARS-CoV-2 activity included the antiviral agents, cabotegravir and RSV-604, the NK1 antagonist, aprepitant, the trypanocidal drug, aminoquinuride, the analgesic antrafenine, the anticancer intercalator, epirubicin, the antihistamine, fexofenadine, and the anticoagulant, dicoumarol. These hits from our in silico SARS-CoV-2 helicase screen warrant further testing as potential COVID-19 treatments


drug repurposing
computational chemistry
molecular dynamics
virtual screening


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