Insights into the role of the cobalt(III)-thiosemicarbazone complex as a potential inhibitor of the Chikungunya virus nsP4

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Autor(es): dc.contributorUniversidade Federal de Uberlândia (UFU)-
Autor(es): dc.contributorUniversidade Estadual Paulista (UNESP)-
Autor(es): dc.contributorUniversidade de São Paulo (USP)-
Autor(es): dc.contributorUniversity of Leeds-
Autor(es): dc.creatorMartins, Daniel Oliveira Silva-
Autor(es): dc.creatorSouza, Rafael Aparecido Carvalho-
Autor(es): dc.creatorFreire, Marjorie Caroline Liberato Cavalcanti-
Autor(es): dc.creatorde Moraes Roso Mesquita, Nathalya Cristina-
Autor(es): dc.creatorSantos, Igor Andrade-
Autor(es): dc.creatorde Oliveira, Débora Moraes-
Autor(es): dc.creatorJunior, Nilson Nicolau-
Autor(es): dc.creatorde Paiva, Raphael Enoque Ferraz-
Autor(es): dc.creatorHarris, Mark-
Autor(es): dc.creatorOliveira, Carolina Gonçalves-
Autor(es): dc.creatorOliva, Glaucius-
Autor(es): dc.creatorJardim, Ana Carolina Gomes-
Data de aceite: dc.date.accessioned2025-08-21T20:22:10Z-
Data de disponibilização: dc.date.available2025-08-21T20:22:10Z-
Data de envio: dc.date.issued2023-07-29-
Data de envio: dc.date.issued2023-07-29-
Data de envio: dc.date.issued2023-01-31-
Fonte completa do material: dc.identifierhttp://dx.doi.org/10.1007/s00775-022-01974-z-
Fonte completa do material: dc.identifierhttp://hdl.handle.net/11449/246441-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/11449/246441-
Descrição: dc.descriptionChikungunya virus (CHIKV) is the causative agent of chikungunya fever, a disease that can result in disability. Until now, there is no antiviral treatment against CHIKV, demonstrating that there is a need for development of new drugs. Studies have shown that thiosemicarbazones and their metal complexes possess biological activities, and their synthesis is simple, clean, versatile, and results in high yields. Here, we evaluated the mechanism of action (MOA) of a cobalt(III) thiosemicarbazone complex named [CoIII(L1)2]Cl based on its in vitro potent antiviral activity against CHIKV previously evaluated (80% of inhibition on replication). Furthermore, the complex has no toxicity in healthy cells, as confirmed by infecting BHK-21 cells with CHIKV-nanoluciferase in the presence of the compound, showing that [CoIII(L1)2]Cl inhibited CHIKV infection with the selective index of 3.26. [CoIII(L1)2]Cl presented a post-entry effect on viral replication, emphasized by the strong interaction of [CoIII(L1)2]Cl with CHIKV non-structural protein 4 (nsP4) in the microscale thermophoresis assay, suggesting a potential mode of action of this compound against CHIKV. Moreover, in silico analyses by molecular docking demonstrated potential interaction of [CoIII(L1)2]Cl with nsP4 through hydrogen bonds, hydrophobic and electrostatic interactions. The evaluation of ADME-Tox properties showed that [CoIII(L1)2]Cl presents appropriate lipophilicity, good human intestinal absorption, and has no toxicological effect as irritant, mutagenic, reproductive, and tumorigenic side effects. Graphical abstract: [Figure not available: see fulltext.]-
Descrição: dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)-
Descrição: dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)-
Descrição: dc.descriptionCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)-
Descrição: dc.descriptionWellcome Trust-
Descrição: dc.descriptionInstitute of Biomedical Sciences Federal University of Uberlândia, Avenida Amazonas, 4C- Room 216, Umuarama, MG-
Descrição: dc.descriptionSão Paulo State University IBILCE, SP-
Descrição: dc.descriptionBioinorganic Chemistry Group Institute of Chemistry Federal University of Uberlândia, MG-
Descrição: dc.descriptionPhysics Institute of São Carlos University of São Paulo, SP-
Descrição: dc.descriptionMolecular Modeling Laboratory Institute of Biotechnology Federal University of Uberlândia-
Descrição: dc.descriptionDepartment of Fundamental Chemistry Institute of Chemistry University of São Paulo, SP-
Descrição: dc.descriptionFaculty of Biological Sciences and Astbury Centre for Structural Molecular Biology University of Leeds-
Descrição: dc.descriptionSão Paulo State University IBILCE, SP-
Descrição: dc.descriptionCNPq: #142495/2020-4-
Descrição: dc.descriptionFAPESP: #2018/21537-6-
Descrição: dc.descriptionCAPES: #88881.506794/2020-01-
Descrição: dc.descriptionCAPES: 001-
Descrição: dc.descriptionWellcome Trust: 096670-
Formato: dc.format101-115-
Idioma: dc.languageen-
Relação: dc.relationJournal of Biological Inorganic Chemistry-
???dc.source???: dc.sourceScopus-
Palavras-chave: dc.subjectADME-Tox-
Palavras-chave: dc.subjectAntiviral activity-
Palavras-chave: dc.subjectChikungunya virus-
Palavras-chave: dc.subjectMechanism of action-
Palavras-chave: dc.subjectMetal ion-
Palavras-chave: dc.subjectMolecular docking-
Título: dc.titleInsights into the role of the cobalt(III)-thiosemicarbazone complex as a potential inhibitor of the Chikungunya virus nsP4-
Tipo de arquivo: dc.typelivro digital-
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