Synthesis, antiproliferative activities, and computational evaluation of novel isocoumarin and 3,4-dihydroisocoumarin derivatives

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MetadadosDescriçãoIdioma
Autor(es): dc.creatorGuimarães, Keller G.-
Autor(es): dc.creatorFreitas, Rossimiriam P. de-
Autor(es): dc.creatorRuiz, Ana L. T. G.-
Autor(es): dc.creatorFiorito, Giovanna F.-
Autor(es): dc.creatorCarvalho, João E. de-
Autor(es): dc.creatorCunha, Elaine Fontes Ferreira da-
Autor(es): dc.creatorRamalho, Teodorico C.-
Autor(es): dc.creatorAlves, Rosemeire B.-
Data de aceite: dc.date.accessioned2026-02-09T12:23:14Z-
Data de disponibilização: dc.date.available2026-02-09T12:23:14Z-
Data de envio: dc.date.issued2018-09-27-
Data de envio: dc.date.issued2018-09-27-
Data de envio: dc.date.issued2016-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/30800-
Fonte completa do material: dc.identifierhttps://www.sciencedirect.com/science/article/pii/S0223523416300599-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1160252-
Descrição: dc.descriptionA series of novel isocoumarin derivatives were synthesized using Castro–Stephens cross-coupling. Moreover, novel 3,4-dihydroisocoumarin derivatives were obtained by catalytic hydrogenation of the corresponding isocoumarin precursors. The antiproliferative activity of all compounds was evaluated in vitro in different tumor cells. Furthermore, docking calculations were performed for the kallikrein 5 (KLK5) active site to predict the possible mechanism of action of this series of compounds. Theoretical findings indicate that the 3,4-dihydroisocoumarin derivative 10a forms hydrogen bonds with Ser190 and Gln192 residues of KLK5. This derivative was the most active compound in the series with potent antiproliferative activity and high selectivity index (SI > 378.79) against breast cancer cells (MCF-7, GI50 = 0.66 μg mL−1). This compound represents a promising matrix for developing new antiproliferative agents.-
Idioma: dc.languageen-
Publicador: dc.publisherElsevier-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceEuropean Journal of Medicinal Chemistry-
Palavras-chave: dc.subjectIsocoumarin-
Palavras-chave: dc.subject3,4-Dihydroisocoumarin-
Palavras-chave: dc.subjectCastro–Stephens reaction-
Palavras-chave: dc.subjectAntiproliferative-
Título: dc.titleSynthesis, antiproliferative activities, and computational evaluation of novel isocoumarin and 3,4-dihydroisocoumarin derivatives-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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