Abstract
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.
Keywords: COVID-19; SARS-CoV-2; antivirals; drug repurposing; helicase; molecular docking; molecular dynamics.
【저자키워드】 COVID-19, Drug repurposing, SARS-CoV-2, antivirals, molecular docking, molecular dynamics., Helicase, 【초록키워드】 Treatment, Drug repurposing, Repurposed drugs, drugs, molecular docking, repurposing, Virtual screening, drug, molecular dynamics, in vitro, in silico, COVID-19 treatments, binding energy, Helicase, nsp13, Repurposed drug, Protein, Screen, Antiviral agents, non-structural protein, molecular, in vivo, Anticoagulant, Evidence, Antihistamine, aprepitant, epirubicin, Antihistamines, AutoDock vina, fexofenadine, potential COVID-19 treatments, antrafenine, anticancer, tandem, approach, analgesic, cabotegravir, dicoumarol, RSV-604, reported, applied, calculate, the SARS-CoV-2, 【제목키워드】 repurposing, drug, COVID-19 therapy, natural, product, Potential, the SARS-CoV-2,