Synthesis, anti-proliferative activity, theoretical and 1H NMR experimental studies of Morita–Baylis–Hillman adducts from isatin derivatives

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dc.creatorBrito, Vinícius Bruno Magalhães de
dc.creatorSantos, Gilmar Feliciano dos
dc.creatorSilva, Thiago David dos Santos
dc.creatorSouza, Júlia Leite Cordeiro de
dc.creatorMilitão, Gardenia Carmen Gadelha
dc.creatorMartins, Felipe Terra
dc.creatorSilva, Fábio Pedrosa Lins
dc.creatorOliveira, Boaz Galdino de
dc.creatorAraújo, Edigênia Cavalcante da Cruz
dc.creatorVasconcellos, Mário Luiz Araujo de Almeida
dc.date.accessioned2023-11-16T12:28:47Z
dc.date.available2023-11-16T12:28:47Z
dc.date.issued2020
dc.description.abstractQuaternary or spirocyclic 3-substituted-3-hydroxy-2-oxindole is considered a privileged scaffold. In other words, it is a molecular core present on several compounds with a wide spectrum of biological activities. Among its precursors, activated ketones (isatin nucleus) can be used as interesting starting points to Morita–Baylis–Hillman adducts derivatives, a class of compounds with good cytotoxic potential. In this paper, we present the synthesis, anti-proliferative activity against lung cancer cell line and a theoretical conformational study of 21 of Morita–Baylis–Hillman adducts from isatin derivatives, by DFT quantum chemical calculations, followed by a SAR and QSAR analysis. Besides, an efficient synthetic protocol and good biological activity profile were highlighted interesting observations about 1H NMR experimental spectra, molecular modeling results and crystallographic data available.
dc.identifier.citationBRITO, Vinicius B. M. et al. Synthesis, anti-proliferative activity, theoretical and 1H NMR experimental studies of Morita-Baylis-Hillman adducts from isatin derivatives. Molecular Diversity, Dordrecht, v. 24, p. 265-281, 2020. DOI: 10.1007/s11030-019-09950-7. Disponível em: https://link.springer.com/article/10.1007/s11030-019-09950-7. Acesso em: 14 nov. 2023.
dc.identifier.doi10.1007/s11030-019-09950-7
dc.identifier.issne- 1573-501X
dc.identifier.urihttps://link.springer.com/article/10.1007/s11030-019-09950-7
dc.language.isoeng
dc.publisher.countryHolanda
dc.publisher.departmentInstituto de Química - IQ (RMG)
dc.rightsAcesso Restrito
dc.subjectSynthesis of Morita–Baylis–Hillman adducts from isatin derivatives
dc.subjectAnti-proliferative activity
dc.subject1 H NMR spectroscopy
dc.subjectDFT calculations and QSAR modeling
dc.subjectX-Ray crystallography
dc.titleSynthesis, anti-proliferative activity, theoretical and 1H NMR experimental studies of Morita–Baylis–Hillman adducts from isatin derivatives
dc.typeArtigo

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