Journal
JOURNAL OF PROTEOME RESEARCH
Volume 19, Issue 11, Pages 4637-4648Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jproteome.0c00383
Keywords
SARS-CoV-2; COVID-19; virtual screening; main proteinase; 3CLpro; spike protein; molecular dynamics; MM-GBSA; drug repurposing
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The pandemic caused by SARS-CoV-2 is currently representing a major health and economic threat to humanity. So far, no specific treatment to this viral infection has been developed and the emergency still requires an efficient intervention. In this work, we used virtual screening to facilitate drug repurposing against SARS-CoV-2, targeting viral main proteinase and spike protein with 3000 existing drugs. We used a protocol based on a docking step followed by a short molecular dynamic simulation and rescoring by the Nwat-MMGBSA approach. Our results provide suggestions for prioritizing in vitro and/or in vivo tests of already available compounds.
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