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Currently, there are no effective drugs or vaccines available for treating coronavirus infections. In this study, we have focused on the SARS-CoV-2 helicase (Nsp13), which is critical for viral replication and the most conserved nonstructural protein within the coronavirus family. Using homology modeling that couples published electron-density with molecular dynamics (MD)-based structural refinements, we generated structural models of the SARS-CoV-2 helicase in its apo- and ATP\/RNA-bound conformations. We performed virtual screening of \u223c970\u202f000 chemical compounds against the ATP-binding site to identify potential inhibitors. Herein, we report docking hits of approved human drugs targeting the ATP-binding site. Importantly, two of our top drug hits have significant activity in inhibiting purified recombinant SARS-CoV-2 helicase, providing hope that these drugs can be potentially repurposed for the treatment of COVID-19.<\/jats:p>","DOI":"10.1021\/acs.jpclett.0c02421","type":"journal-article","created":{"date-parts":[[2020,10,14]],"date-time":"2020-10-14T16:42:13Z","timestamp":1602693733000},"page":"9144-9151","source":"Crossref","is-referenced-by-count":143,"title":["Discovery of COVID-19 Inhibitors Targeting the SARS-CoV\u20112\nNsp13 Helicase"],"prefix":"10.1021","volume":"11","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-1057-4203","authenticated-orcid":true,"given":"Mark Andrew","family":"White","sequence":"first","affiliation":[{"name":"The University of Texas Medical Branch , , , ,","place":["Galveston, Texas, United States, 77555"]},{"name":"The University of Texas Medical Branch , , , ,","place":["Galveston, Texas, United States, 77555"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Wei","family":"Lin","sequence":"additional","affiliation":[{"name":"University of Texas Health Science Center at Houston , , , ,","place":["Houston, Texas, United States, 77030"]},{"name":"University of Texas Health Science Center at Houston , , , ,","place":["Houston, Texas, United States, 77030"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3479-1694","authenticated-orcid":true,"given":"Xiaodong","family":"Cheng","sequence":"additional","affiliation":[{"name":"University of Texas Health Science Center at Houston , , , ,","place":["Houston, Texas, United States, 77030"]},{"name":"University of Texas Health Science Center at Houston , , , ,","place":["Houston, Texas, United States, 77030"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2020,10,14]]},"reference":[{"issue":"10223","key":"2026081723133021300_cit1","doi-asserted-by":"publisher","first-page":"514","DOI":"10.1016\/S0140-6736(20)30154-9","article-title":"A Familial Cluster of Pneumonia Associated\nwith the 2019 Novel Coronavirus Indicating Person-to-Person Transmission:\nA Study of a Family Cluster","volume":"395","author":"Chan","year":"2020","journal-title":"Lancet"},{"issue":"10224","key":"2026081723133021300_cit2","doi-asserted-by":"publisher","first-page":"565","DOI":"10.1016\/S0140-6736(20)30251-8","article-title":"Genomic\nCharacterisation and Epidemiology of 2019 Novel Coronavirus:\nImplications for Virus Origins and Receptor Binding","volume":"395","author":"Lu","year":"2020","journal-title":"Lancet"},{"issue":"5624","key":"2026081723133021300_cit3","doi-asserted-by":"publisher","first-page":"1399","DOI":"10.1126\/science.1085953","article-title":"The Genome Sequence of the SARS-Associated Coronavirus","volume":"300","author":"Marra","year":"2003","journal-title":"Science"},{"key":"2026081723133021300_cit4","doi-asserted-by":"publisher","first-page":"529","DOI":"10.1146\/annurev-micro-020518-115759","article-title":"Human Coronavirus:\nHost-Pathogen Interaction","volume":"73","author":"Fung","year":"2019","journal-title":"Annu. 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