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The cysteine\u2010proteases, main protease (Mpro) and papain\u2010like protease (PLpro) are important targets for antiviral drugs. In this work, we simulate the interactions between the Mpro and PLpro with Ebselen, its metabolites and derivatives with the aim of finding molecules that can potentially inhibit these enzymes. The docking data demonstrate that there are two main interactions between the thiol (\u2212SH) group of Cys (from the protease active sites) and the electrophilic centers of the organoselenium molecules, i.\u2009e. the interaction with the carbonyl group (O=C<jats:sup>\u2026<\/jats:sup>SH) and the interaction with the Se moiety (Se<jats:sup>\u2026<\/jats:sup>SH). Both interactions may lead to an adduct formation and enzyme inhibition. Density Functional Theory (DFT) calculations with Ebselen indicate that the energetics of the thiol nucleophilic attack is more favorable on Se than on the carbonyl group, which is in accordance with experimental data (Jin et\u2005al. <jats:italic>Nature<\/jats:italic>, 2020, <jats:italic>582<\/jats:italic>, 289\u2013293). Therefore, organoselenium molecules should be further explored as inhibitors of the SARS\u2010CoV\u20102 proteases. Furthermore, we suggest that some metabolites of Ebselen (e.\u2009g. Ebselen diselenide and methylebselenoxide) and derivatives ethaselen and ebsulfur should be tested <jats:italic>in\u2005vitro<\/jats:italic> as inhibitors of virus replication and its proteases.<\/jats:p>","DOI":"10.1002\/minf.202100028","type":"journal-article","created":{"date-parts":[[2021,5,21]],"date-time":"2021-05-21T10:02:01Z","timestamp":1621591321000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":42,"title":["<i>In silico<\/i> Studies on the Interaction between Mpro and PLpro From SARS\u2010CoV\u20102\u2009and Ebselen, its Metabolites and Derivatives"],"prefix":"10.1002","volume":"40","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-9133-6102","authenticated-orcid":false,"given":"Pablo Andrei","family":"Nogara","sequence":"first","affiliation":[{"name":"Departamento de Bioqu\u00edmica e Biologia Molecular Universidade Federal de Santa Maria (UFSM)  Santa Maria 97105-900 RS Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Folorunsho Bright","family":"Omage","sequence":"additional","affiliation":[{"name":"Departamento de Bioqu\u00edmica e Biologia Molecular Universidade Federal de Santa Maria (UFSM)  Santa Maria 97105-900 RS Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Gustavo Roni","family":"Bolzan","sequence":"additional","affiliation":[{"name":"Departamento de Bioqu\u00edmica e Biologia Molecular Universidade Federal de Santa Maria (UFSM)  Santa Maria 97105-900 RS Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"C\u00e1ssia Pereira","family":"Delgado","sequence":"additional","affiliation":[{"name":"Departamento de Bioqu\u00edmica e Biologia Molecular Universidade Federal de Santa Maria (UFSM)  Santa Maria 97105-900 RS Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Michael","family":"Aschner","sequence":"additional","affiliation":[{"name":"Department of Molecular Pharmacology Albert Einstein College of Medicine  1300 Morris Park Avenue, Bronx NY 10461 USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Laura","family":"Orian","sequence":"additional","affiliation":[{"name":"Dipartimento di Scienze Chimiche Universit\u00e0 degli Studi di Padova  Via Marzolo 1 35131 Padova Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jo\u00e3o Batista","family":"Teixeira Rocha","sequence":"additional","affiliation":[{"name":"Departamento de Bioqu\u00edmica e Biologia Molecular Universidade Federal de Santa Maria (UFSM)  Santa Maria 97105-900 RS Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2021,5,21]]},"reference":[{"key":"e_1_2_9_2_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jcv.2020.104357"},{"key":"e_1_2_9_3_1","doi-asserted-by":"publisher","DOI":"10.1056\/NEJMcp2009249"},{"key":"e_1_2_9_4_1","doi-asserted-by":"publisher","DOI":"10.1056\/NEJMcp2009575"},{"key":"e_1_2_9_5_1","author":"Hu B.","year":"2020","journal-title":"Nat. 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