Dihydroquinoline derivative as a potential anticancer agent: synthesis, crystal structure, and molecular modeling studies

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dc.creatorVaz, Wesley Fonseca
dc.creatorCustodio, Jean Marcos Ferreira
dc.creatorD´Oliveira, Giulio Demetrius Creazzo
dc.creatorNeves, Bruno Junior
dc.creatorCarvalho Júnior, Paulo de Sousa
dc.creatorMoreira Filho, José Teófilo
dc.creatorAndrade, Carolina Horta
dc.creatorNoda Pérez, Caridad
dc.creatorLacerda, Elisângela de Paula Silveira
dc.creatorNapolitano, Hamilton Barbosa
dc.date.accessioned2023-08-22T10:31:30Z
dc.date.available2023-08-22T10:31:30Z
dc.date.issued2021
dc.description.abstractCancer is one of the leading causes of death worldwide and requires intense and growing research investments from the public and private sectors. This is expected to lead to the development of new medicines. A determining factor in this process is the structural understanding of molecules with potential anticancer properties. Since the major compounds used in cancer therapies fail to encompass every spectrum of this disease, there is a clear need to research new molecules for this purpose. As it follows, we have studied the class of quinolinones that seem effective for such therapy. This paper describes the structural elucidation of a novel dihydroquinoline by single-crystal X-ray diffraction and spectroscopy characterization. Topology studies were carried through Hirshfeld surfaces analysis and molecular electrostatic potential map; electronic stability was evaluated from the calculated energy of frontier molecular orbitals. Additionally, in silico studies by molecular docking indicated that this dihydroquinoline could act as an anticancer agent due to their higher binding affinity with human aldehyde dehydrogenase 1A1 (ALDH 1A1). Tests in vitro were performed for VERO (normal human skin keratinocytes), B16F10 (mouse melanoma), and MDA-MB-231 (metastatic breast adenocarcinoma), and the results certified that compound as a potential anticancer agent.pt_BR
dc.identifier.citationVAZ, W. F. et al. Dihydroquinoline derivative as a potential anticancer agent: synthesis, crystal structure, and molecular modeling studies. Molecular Diversity, Dordrecht, v. 25, p. 55-66, 2021. DOI: 10.1007/s11030-019-10024-x. Disponível em: https://link.springer.com/article/10.1007/s11030-019-10024-x. Acesso em: 17 ago. 2023.pt_BR
dc.identifier.doi10.1007/s11030-019-10024-x
dc.identifier.issne- 1573-501X
dc.identifier.urihttps://link.springer.com/article/10.1007/s11030-019-10024-x
dc.language.isoengpt_BR
dc.publisher.countryHolandapt_BR
dc.publisher.departmentInstituto de Química - IQ (RMG)pt_BR
dc.rightsAcesso Restritopt_BR
dc.subjectX-ray diffractionpt_BR
dc.subjectMolecular dockingpt_BR
dc.subjectADMET propertiespt_BR
dc.subjectHirshfeld surfacept_BR
dc.subjectAnticancer activitypt_BR
dc.titleDihydroquinoline derivative as a potential anticancer agent: synthesis, crystal structure, and molecular modeling studiespt_BR
dc.typeArtigopt_BR

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