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The X-ray data, combined with spectroscopic measurements, indicated that L2 and L4 act as bis-tridentate ligands, presenting two tridentate chelating cavities O,N,O to obtain the dinuclear complexes C1\u2013C3. Their antiviral profile was predicted via in silico calculations in terms of interaction with the structural severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) spike glycoprotein in the down- and up-states and complexed with the cellular receptor angiotensin-converting enzyme 2 (ACE2). The best affinity energy values (\u22129.506, \u22129.348, and \u22129.170 kJ\/mol for C1, C2, and C3, respectively) were obtained for the inorganic complexes docked in the model spike-ACE2, with C1 being suggested as the most promising candidate for a future in vitro validation. The obtained in silico antiviral trend was supported by the prediction of the electronic and physical\u2013chemical properties of the inorganic complexes via the density functional theory (DFT) approach, representing an original and relevant contribution to the bioinorganic and medicinal chemistry fields.<\/jats:p>","DOI":"10.3390\/inorganics13080252","type":"journal-article","created":{"date-parts":[[2025,7,23]],"date-time":"2025-07-23T10:49:17Z","timestamp":1753267757000},"page":"252","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":5,"title":["Synthesis, Structural Characterization, and In Silico Antiviral Prediction of Novel DyIII-, YIII-, and EuIII-Pyridoxal Helicates"],"prefix":"10.3390","volume":"13","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-7621-3964","authenticated-orcid":false,"given":"Francisco Mainardi","family":"Martins","sequence":"first","affiliation":[{"name":"Inorganic Materials Laboratory, Department of Chemistry, Center for Natural and Exact Sciences (CCNE), Federal University of Santa Maria (UFSM), Santa Maria 97105-900, RS, Brazil"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5956-2433","authenticated-orcid":false,"given":"Yuri Clemente Andrade","family":"Sokolovicz","sequence":"additional","affiliation":[{"name":"Inorganic Materials Laboratory, Department of Chemistry, Center for Natural and Exact Sciences (CCNE), Federal University of Santa Maria (UFSM), Santa Maria 97105-900, RS, Brazil"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4024-8759","authenticated-orcid":false,"given":"Morgana Maci\u00e9l","family":"Oliveira","sequence":"additional","affiliation":[{"name":"Inorganic Materials Laboratory, Department of Chemistry, Center for Natural and Exact Sciences (CCNE), Federal University of Santa Maria (UFSM), Santa Maria 97105-900, RS, Brazil"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7004-0110","authenticated-orcid":false,"given":"Carlos","family":"Serpa","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Coimbra Chemistry Centre\u2014Institute of Molecular Science (CQC-IMS), University of Coimbra, Rua Larga s\/n, 3004-535 Coimbra, Portugal"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6211-7659","authenticated-orcid":false,"given":"Ot\u00e1vio Augusto","family":"Chaves","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Coimbra Chemistry Centre\u2014Institute of Molecular Science (CQC-IMS), University of Coimbra, Rua Larga s\/n, 3004-535 Coimbra, Portugal"},{"name":"Laboratory of Immunopharmacology, Centro de Pesquisa, Inova\u00e7\u00e3o e Vigil\u00e2ncia em COVID-19 e Emerg\u00eancias Sanit\u00e1rias (CPIV), Oswaldo Cruz Institute (IOC), Oswaldo Cruz Foundation (FIOCRUZ), Rio de Janeiro 21040-361, RJ, Brazil"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9107-1503","authenticated-orcid":false,"given":"Davi Fernando","family":"Back","sequence":"additional","affiliation":[{"name":"Inorganic Materials Laboratory, Department of Chemistry, Center for Natural and Exact Sciences (CCNE), Federal University of Santa Maria (UFSM), Santa Maria 97105-900, RS, Brazil"}]}],"member":"1968","published-online":{"date-parts":[[2025,7,23]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"821","DOI":"10.1007\/s12210-020-00930-w","article-title":"Rare Earth Elements (REE) in Biology and Medicine","volume":"31","author":"Ascenzi","year":"2020","journal-title":"Rend. 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