Journal
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
Volume 48, Issue -, Pages -Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.bmcl.2021.128240
Keywords
Pyrimidine; Ferrocene; Atwal reaction; Antiproliferative activity; Computational studies
Categories
Funding
- Conselho Nacional de Desenvolvi-mento Cientifico e Tecnologico [CNPq 305117/2017-3]
- Coordenadoria de Aperfeicoamento de Pessoal do Nivel Superior (CAPES)
- Fundacao de Amparo a` Pesquisa do Espirito Santo (FAPES) [APQ0274217]
- Federal University of Sao Joao del-Rei (UFSJ/PPGBiotec/PPBE/PPGMQ-MG)
- Fundacao Cearense de Apoio ao Desenvolvi-mento Cientifico e Tecnologico (Funcap)
- Fundacao de Amparo a` Pesquisa de Minas Gerais [FAPEMIG APQ0274217]
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A simple and fast methodology using microwave irradiation was reported for the synthesis of 2-aminopyrimidine and pyrazole derivatives via the Atwal reaction. Eight 2-aminopyrimidines and three ferrocene pyrazoles were synthesized in good yields, with some compounds exhibiting promising anti-proliferative activity. Docking simulation and machine learning methods were employed to explain the biological activity of the synthesized compounds.
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.
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