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Please use this identifier to cite or link to this item: http://hdl.handle.net/1843/70782
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dc.creatorKeller Guilherme Guimarãespt_BR
dc.creatorRossimiriam Pereira de Freitaspt_BR
dc.creatorAna Lúcia Tasca Gois Ruizpt_BR
dc.creatorGiovanna Francisco Fioritopt_BR
dc.creatorJoão Ernesto de Carvalhopt_BR
dc.creatorElaine Fontes Ferreira da Cunhapt_BR
dc.creatorTeodorico de Castro Ramalhopt_BR
dc.creatorRosemeire Brondi Alvespt_BR
dc.date.accessioned2024-07-16T18:13:23Z-
dc.date.available2024-07-16T18:13:23Z-
dc.date.issued2016-
dc.citation.volume111pt_BR
dc.citation.spage103pt_BR
dc.citation.epage113pt_BR
dc.identifier.doihttps://doi.org/10.1016/j.ejmech.2016.01.051pt_BR
dc.identifier.issn1768-3254pt_BR
dc.identifier.urihttp://hdl.handle.net/1843/70782-
dc.description.resumoA 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.pt_BR
dc.description.sponsorshipCNPq - Conselho Nacional de Desenvolvimento Científico e Tecnológicopt_BR
dc.description.sponsorshipFAPEMIG - Fundação de Amparo à Pesquisa do Estado de Minas Geraispt_BR
dc.description.sponsorshipCAPES - Coordenação de Aperfeiçoamento de Pessoal de Nível Superiorpt_BR
dc.description.sponsorshipOutra Agênciapt_BR
dc.languageengpt_BR
dc.publisherUniversidade Federal de Minas Geraispt_BR
dc.publisher.countryBrasilpt_BR
dc.publisher.departmentICX - DEPARTAMENTO DE QUÍMICApt_BR
dc.publisher.initialsUFMGpt_BR
dc.relation.ispartofEuropean Journal of Medicinal Chemistrypt_BR
dc.rightsAcesso Restritopt_BR
dc.subjectIsocoumarinpt_BR
dc.subject3,4-Dihydroisocoumarinpt_BR
dc.subjectCastro–Stephens reactionpt_BR
dc.subjectAntiproliferativept_BR
dc.subject.otherQuímica farmacêuticapt_BR
dc.subject.otherSintesept_BR
dc.subject.otherHidrogenaçãopt_BR
dc.subject.otherCélulas - Proliferaçãopt_BR
dc.subject.otherCompostos orgânicospt_BR
dc.titleSynthesis, antiproliferative activities, and computational evaluation of novel isocoumarin and 3,4-dihydroisocoumarin derivativespt_BR
dc.typeArtigo de Periódicopt_BR
dc.url.externahttps://www.sciencedirect.com/science/article/pii/S0223523416300599pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0001-6974-3724pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0002-0844-8702pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0002-3845-3801pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0002-7324-1353pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0003-0546-2549pt_BR
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