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Please use this identifier to cite or link to this item: http://hdl.handle.net/1843/57708
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dc.creatorEclair Venturini Filhopt_BR
dc.creatorAlex Gutterres Tarantopt_BR
dc.creatorSandro José Grecopt_BR
dc.creatorJorge Welton de Souza Pinapt_BR
dc.creatorMariana Klein Antoniazipt_BR
dc.creatorLaiza Bruzadelle Loureiropt_BR
dc.creatorMarcos Antônio Ribeiropt_BR
dc.creatorCarlos Basílio Pinheiropt_BR
dc.creatorCelina de Jesus Guimarãespt_BR
dc.creatorFátima de Cássia Evangelista de Oliveirapt_BR
dc.creatorCláudia do Ó Pessoapt_BR
dc.date.accessioned2023-08-10T19:39:12Z-
dc.date.available2023-08-10T19:39:12Z-
dc.date.issued2021-
dc.citation.volume48pt_BR
dc.citation.spage1pt_BR
dc.citation.epage8pt_BR
dc.identifier.doihttps://doi.org/10.1016/j.bmcl.2021.128240pt_BR
dc.identifier.issn1464-3405pt_BR
dc.identifier.urihttp://hdl.handle.net/1843/57708-
dc.description.resumoA simple and fast methodology under microwave irradiation for the synthesis of 2-aminopyrimidine and pyrazole derivatives using Atwal reaction is reported. After the optimization of the reaction conditions, eight 2-aminolpyrimidines containing ferrocene and heterocycles and three ferrocene pyrazoles were synthesized from the respective chalcones in good yields. Eight compounds had their structure determined by X-ray diffraction. The molecular hybrid 6a-h and 9a-c were tested on four cancer cell lines - HCT116, PC3, HL60 and SNB19 - where four pyrimidine 6a, 6f-h and one pyrazole 9c derivatives show promising antiproliferative activity. In addition, docking simulation and machine learning methods were carried out to explain the biological activity achieved by the synthetized compounds.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.languageengpt_BR
dc.publisherUniversidade Federal de Minas Geraispt_BR
dc.publisher.countryBrasilpt_BR
dc.publisher.departmentICX - DEPARTAMENTO DE FÍSICApt_BR
dc.publisher.initialsUFMGpt_BR
dc.relation.ispartofBioorganic & Medicinal Chemistry Letters-
dc.rightsAcesso Restritopt_BR
dc.subjectPyrimidinept_BR
dc.subjectFerrocenept_BR
dc.subjectAtwal reactionpt_BR
dc.subjectAntiproliferative activitypt_BR
dc.subjectComputational studiespt_BR
dc.subject.otherSíntesept_BR
dc.subject.otherAprendizado do computadorpt_BR
dc.titleSynthesis, docking, machine learning and antiproliferative activity of the 6-ferrocene/heterocycle-2-aminopyrimidine and 5-ferrocene-1H-Pyrazole derivatives obtained by microwave-assisted Atwal reaction as potential anticancer agentspt_BR
dc.typeArtigo de Periódicopt_BR
dc.url.externahttps://www.sciencedirect.com/science/article/pii/S0960894X21004674?via%3Dihubpt_BR
dc.identifier.orcidhttps://orcid.org/0000-0002-8408-9641pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0002-6086-1043pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0003-2382-9295pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0002-8674-1779pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0001-5244-3522pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0002-4737-5008pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0002-4344-4336pt_BR
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