{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,21]],"date-time":"2026-08-21T13:10:21Z","timestamp":1787317821087,"version":"build-2736575974"},"reference-count":65,"publisher":"MDPI AG","issue":"12","license":[{"start":{"date-parts":[[2021,12,10]],"date-time":"2021-12-10T00:00:00Z","timestamp":1639094400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100007514","name":"University of Pisa","doi-asserted-by":"publisher","award":["PRA\u2014Progetti di Ricerca di Ateneo\u201d Institutional Research Grants\u2014project number PRA_2020_58"],"award-info":[{"award-number":["PRA\u2014Progetti di Ricerca di Ateneo\u201d Institutional Research Grants\u2014project number PRA_2020_58"]}],"id":[{"id":"10.13039\/501100007514","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Beneficentia Stiftung (Vaduz)","award":["48\/2019"],"award-info":[{"award-number":["48\/2019"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Biomolecules"],"abstract":"<jats:p>Metal-based drugs represent a rich source of chemical substances of potential interest for the treatment of COVID-19. To this end, we have developed a small but representative panel of nine metal compounds, including both synthesized and commercially available complexes, suitable for medical application and tested them in vitro against the SARS-CoV-2 virus. The screening revealed that three compounds from the panel, i.e., the organogold(III) compound Aubipyc, the ruthenium(III) complex KP1019, and antimony trichloride (SbCl3), are endowed with notable antiviral properties and an acceptable cytotoxicity profile. These initial findings prompted us to perform a computational study to unveil the likely molecular basis of their antiviral actions. Calculations evidenced that the metalation of nucleophile sites in SARS-CoV-2 proteins or nucleobase strands, induced by Aubipyc, SbCl3, and KP1019, is likely to occur. Remarkably, we found that only the deprotonated forms of Cys and Sec residues can react favorably with these metallodrugs. The mechanistic implications of these findings are discussed.<\/jats:p>","DOI":"10.3390\/biom11121858","type":"journal-article","created":{"date-parts":[[2021,12,10]],"date-time":"2021-12-10T08:17:58Z","timestamp":1639124278000},"page":"1858","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":24,"title":["In Vitro Anti-SARS-CoV-2 Activity of Selected Metal Compounds and Potential Molecular Basis for Their Actions Based on Computational Study"],"prefix":"10.3390","volume":"11","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-9175-9562","authenticated-orcid":false,"given":"Damiano","family":"Cirri","sequence":"first","affiliation":[{"name":"Laboratory of Metals in Medicine (MetMed), Department of Chemistry \u201cU. Schiff\u201d, University of Florence, Via della Lastruccia 3, 50019 Sesto Fiorentino, Italy"},{"name":"Department of Chemistry and Industrial Chemistry (DCCI), University of Pisa, Via G. Moruzzi 13, 56124 Pisa, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2567-3637","authenticated-orcid":false,"given":"Tiziano","family":"Marzo","sequence":"additional","affiliation":[{"name":"Department of Pharmacy, University of Pisa, Via Bonanno Pisano 6, 56126 Pisa, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9700-5331","authenticated-orcid":false,"given":"Iogann","family":"Tolbatov","sequence":"additional","affiliation":[{"name":"Institut de Chimie Moleculaire de l\u2019Universit\u00e9 de Bourgogne (ICMUB), UMR CNRS 6302, Universit\u00e9 de Bourgogne Franche-Comt\u00e9 (UBFC), Avenue Alain Savary 9, 21078 Dijon, France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8311-8172","authenticated-orcid":false,"given":"Alessandro","family":"Marrone","sequence":"additional","affiliation":[{"name":"Dipartimento di Farmacia, Universit\u00e0 \u201cG. d\u2019Annunzio\u201d Chieti-Pescara, Via dei Vestini, 66100 Chieti, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9934-377X","authenticated-orcid":false,"given":"Francesco","family":"Saladini","sequence":"additional","affiliation":[{"name":"Department of Medical Biotechnologies, University of Siena, Viale Bracci 16, 53100 Siena, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4306-2960","authenticated-orcid":false,"given":"Ilaria","family":"Vicenti","sequence":"additional","affiliation":[{"name":"Department of Medical Biotechnologies, University of Siena, Viale Bracci 16, 53100 Siena, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8148-9914","authenticated-orcid":false,"given":"Filippo","family":"Dragoni","sequence":"additional","affiliation":[{"name":"Department of Medical Biotechnologies, University of Siena, Viale Bracci 16, 53100 Siena, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4054-2181","authenticated-orcid":false,"given":"Adele","family":"Boccuto","sequence":"additional","affiliation":[{"name":"Department of Medical Biotechnologies, University of Siena, Viale Bracci 16, 53100 Siena, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9490-8014","authenticated-orcid":false,"given":"Luigi","family":"Messori","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Industrial Chemistry (DCCI), University of Pisa, Via G. Moruzzi 13, 56124 Pisa, Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2021,12,10]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"141","DOI":"10.1038\/s41579-020-00459-7","article-title":"Characteristics of SARS-CoV-2 and COVID-19","volume":"19","author":"Hu","year":"2020","journal-title":"Nat. Rev. Microbiol."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"1718","DOI":"10.1056\/NEJMc2106757","article-title":"Effect of Vaccination on Transmission of SARS-CoV-2","volume":"385","author":"Shah","year":"2021","journal-title":"N. Engl. J. Med."},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"173890","DOI":"10.1016\/j.ejphar.2021.173890","article-title":"A review of potential suggested drugs for coronavirus disease (COVID-19) treatment","volume":"895","author":"Tarighi","year":"2021","journal-title":"Eur. J. 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