Synthesis, 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 agents

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dc.creatorEclair Venturini Filho
dc.creatorAlex Gutterres Taranto
dc.creatorSandro José Greco
dc.creatorJorge Welton de Souza Pina
dc.creatorMariana Klein Antoniazi
dc.creatorLaiza Bruzadelle Loureiro
dc.creatorMarcos Antônio Ribeiro
dc.creatorCarlos Basílio Pinheiro
dc.creatorCelina de Jesus Guimarães
dc.creatorFátima de Cássia Evangelista de Oliveira
dc.creatorCláudia do Ó Pessoa
dc.date.accessioned2023-08-10T19:39:12Z
dc.date.accessioned2025-09-08T23:12:52Z
dc.date.available2023-08-10T19:39:12Z
dc.date.issued2021
dc.description.sponsorshipCNPq - Conselho Nacional de Desenvolvimento Científico e Tecnológico
dc.description.sponsorshipFAPEMIG - Fundação de Amparo à Pesquisa do Estado de Minas Gerais
dc.description.sponsorshipCAPES - Coordenação de Aperfeiçoamento de Pessoal de Nível Superior
dc.identifier.doihttps://doi.org/10.1016/j.bmcl.2021.128240
dc.identifier.issn1464-3405
dc.identifier.urihttps://hdl.handle.net/1843/57708
dc.languageeng
dc.publisherUniversidade Federal de Minas Gerais
dc.relation.ispartofBioorganic & Medicinal Chemistry Letters
dc.rightsAcesso Restrito
dc.subjectSíntese
dc.subjectAprendizado do computador
dc.subject.otherPyrimidine
dc.subject.otherFerrocene
dc.subject.otherAtwal reaction
dc.subject.otherAntiproliferative activity
dc.subject.otherComputational studies
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 agents
dc.typeArtigo de periódico
local.citation.epage8
local.citation.spage1
local.citation.volume48
local.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.
local.identifier.orcidhttps://orcid.org/0000-0002-8408-9641
local.identifier.orcidhttps://orcid.org/0000-0002-6086-1043
local.identifier.orcidhttps://orcid.org/0000-0003-2382-9295
local.identifier.orcidhttps://orcid.org/0000-0002-8674-1779
local.identifier.orcidhttps://orcid.org/0000-0001-5244-3522
local.identifier.orcidhttps://orcid.org/0000-0002-4737-5008
local.identifier.orcidhttps://orcid.org/0000-0002-4344-4336
local.publisher.countryBrasil
local.publisher.departmentICX - DEPARTAMENTO DE FÍSICA
local.publisher.initialsUFMG
local.url.externahttps://www.sciencedirect.com/science/article/pii/S0960894X21004674?via%3Dihub

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