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http://hdl.handle.net/1843/57708| Type: | Artigo de Periódico |
| Title: | 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 |
| Authors: | Eclair Venturini Filho Alex Gutterres Taranto Sandro José Greco Jorge Welton de Souza Pina Mariana Klein Antoniazi Laiza Bruzadelle Loureiro Marcos Antônio Ribeiro Carlos Basílio Pinheiro Celina de Jesus Guimarães Fátima de Cássia Evangelista de Oliveira Cláudia do Ó Pessoa |
| Abstract: | A 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. |
| Subject: | Síntese Aprendizado do computador |
| language: | eng |
| metadata.dc.publisher.country: | Brasil |
| Publisher: | Universidade Federal de Minas Gerais |
| Publisher Initials: | UFMG |
| metadata.dc.publisher.department: | ICX - DEPARTAMENTO DE FÍSICA |
| Rights: | Acesso Restrito |
| metadata.dc.identifier.doi: | https://doi.org/10.1016/j.bmcl.2021.128240 |
| URI: | http://hdl.handle.net/1843/57708 |
| Issue Date: | 2021 |
| metadata.dc.url.externa: | https://www.sciencedirect.com/science/article/pii/S0960894X21004674?via%3Dihub |
| metadata.dc.relation.ispartof: | Bioorganic & Medicinal Chemistry Letters |
| Appears in Collections: | Artigo de Periódico |
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