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It is very efficient to apply computer-aided drug design techniques to quickly identify promising drug repurposing candidates, especially after the detailed 3D structures of key viral proteins are resolved. The virus causing COVID-19 is SARS-CoV-2. Taking advantage of a recently released crystal structure of SARS-CoV-2 main protease in complex with a covalently bonded inhibitor, N3 (Liu et al., 10.2210\/pdb6LU7\/pdb), I conducted virtual docking screening of approved drugs and drug candidates in clinical trials. For the top docking hits, I then performed molecular dynamics simulations followed by binding free energy calculations using an end point method called MM-PBSA-WSAS (molecular mechanics\/Poisson\u2013Boltzmann surface area\/weighted solvent-accessible surface area; Wang; , et al.Chem. Rev.2019, 119, 9478; Wang; , et al.Curr. Comput.-Aided Drug Des.2006, 2, 287; Wang; HouJ. Chem. Inf. Model., 2012, 52, 1199). Several promising known drugs stand out as potential inhibitors of SARS-CoV-2 main protease, including carfilzomib, eravacycline, valrubicin, lopinavir, and elbasvir. Carfilzomib, an approved anticancer drug acting as a proteasome inhibitor, has the best MM-PBSA-WSAS binding free energy, \u221213.8 kcal\/mol. The second-best repurposing drug candidate, eravacycline, is synthetic halogenated tetracycline class antibiotic. Streptomycin, another antibiotic and a charged molecule, also demonstrates some inhibitory effect, even though the predicted binding free energy of the charged form (\u22123.8 kcal\/mol) is not nearly as low as that of the neutral form (\u22127.9 kcal\/mol). One bioactive, PubChem 23727975, has a binding free energy of \u221212.9 kcal\/mol. Detailed receptor\u2013ligand interactions were analyzed and hot spots for the receptor\u2013ligand binding were identified. I found that one hot spot residue, His41, is a conserved residue across many viruses including SARS-CoV, SARS-CoV-2, MERS-CoV, and hepatitis C virus (HCV). The findings of this study can facilitate rational drug design targeting the SARS-CoV-2 main protease.<\/jats:p>","DOI":"10.1021\/acs.jcim.0c00179","type":"journal-article","created":{"date-parts":[[2020,4,21]],"date-time":"2020-04-21T16:43:11Z","timestamp":1587487391000},"page":"3277-3286","source":"Crossref","is-referenced-by-count":365,"title":["Fast Identification of Possible Drug Treatment of\nCoronavirus Disease-19 (COVID-19) through Computational Drug Repurposing\nStudy"],"prefix":"10.1021","volume":"60","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-9607-8229","authenticated-orcid":true,"given":"Junmei","family":"Wang","sequence":"first","affiliation":[{"name":"University of Pittsburgh , , , ,","place":["Pittsburgh, Pennsylvania, United States, 15261"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2020,4,21]]},"reference":[{"key":"2026081804414994200_cit1","doi-asserted-by":"crossref","unstructured":"Liu, X.; Zhang, B.; Jin, Z.; Yang, H.; Rao, Z.\n          Crystal structure of COVID-19 main protease in complex\nwith an inhibitor N3. Protein DataBank, 2020, 10.2210\/pdb6LU7\/pdb.","DOI":"10.2210\/pdb6lu7\/pdb"},{"key":"2026081804414994200_cit2","doi-asserted-by":"publisher","first-page":"9478","DOI":"10.1021\/acs.chemrev.9b00055","article-title":"End-Point\nBinding Free Energy Calculation with MM\/PBSA\nand MM\/GBSA: Strategies and Applications in Drug Design","volume":"119","author":"Wang","year":"2019","journal-title":"Chem. Rev."},{"key":"2026081804414994200_cit3","doi-asserted-by":"publisher","first-page":"287","DOI":"10.2174\/157340906778226454","article-title":"Recent Advances\nin Free Energy Calculations\nwith a Combination of Molecular Mechanics and Continuum Models","volume":"2","author":"Wang","year":"2006","journal-title":"Curr. 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J.\n          Gaussian 16, revision B.01.; Gaussian, Inc.: Wallingford CT, 2016."},{"key":"2026081804414994200_cit31","doi-asserted-by":"publisher","first-page":"1157","DOI":"10.1002\/jcc.20035","article-title":"Development\nand testing of a general amber force field","volume":"25","author":"Wang","year":"2004","journal-title":"J. Comput. Chem."},{"key":"2026081804414994200_cit32","doi-asserted-by":"publisher","first-page":"3696","DOI":"10.1021\/acs.jctc.5b00255","article-title":"ff14SB: Improving the Accuracy of\nProtein Side Chain and Backbone Parameters from ff99SB","volume":"11","author":"Maier","year":"2015","journal-title":"J. Chem. Theory Comput."},{"key":"2026081804414994200_cit33","doi-asserted-by":"publisher","first-page":"247","DOI":"10.1016\/j.jmgm.2005.12.005","article-title":"Automatic\natom type\nand bond type perception in molecular mechanical calculations","volume":"25","author":"Wang","year":"2006","journal-title":"J. Mol. 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