| Texto completo | |
| Autor(es): Mostrar menos - |
de Oliveira, Aldo S.
;
Valli, Marilia
;
Ferreira, Leonardo L. G.
;
Souza, Julia M.
;
Krogh, Renata
;
Meier, Lidiane
;
Abreu, Heitor R.
;
Voltolini, Bruna G.
;
Llanes, Luana C.
;
Nunes, Ricardo J.
;
Braga, Antonio L.
;
Andricopulo, Adriano D.
Número total de Autores: 12
|
| Tipo de documento: | Artigo Científico |
| Fonte: | Future Medicinal Chemistry; v. 14, n. 11, p. 14-pg., 2022-05-11. |
| Resumo | |
Background: Chagas disease is a neglected tropical disease that affects millions of people worldwide and for which no effective treatment is available. Materials & methods: 17 chalcones were synthesized, for which the inhibition of cruzain and trypanocidal activity were investigated. Results: Chalcone C8 showed the highest cruzain inhibitory (IC50 = 0.536 mu M) and trypanocidal activity (IC50 = 0.990 mu M). Molecular docking studies showed interactions involving Asp161 and the thiophen group interacting with the S2 subsite. Furthermore, quantitative structure-activity relationship (q(2) = 0.786; r(2) = 0.953) and density functional theory studies were carried out, and a correlation between the lowest unoccupied molecular orbital surface and trypanocidal activity was observed. Conclusion: These results demonstrate that these chalcones are worthwhile hits to be further optimized in Chagas disease drug discovery programs. (AU) | |
| Processo FAPESP: | 13/07600-3 - CIBFar - Centro de Inovação em Biodiversidade e Fármacos |
| Beneficiário: | Glaucius Oliva |
| Modalidade de apoio: | Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs |
| Processo FAPESP: | 15/06392-3 - Complexos bimetálicos de Cu(II)/Co(III), Cu(II)/Fe(III) e Cu(II)/Ni(II) contendo Bases de Schiff: catalisadores potenciais na oxidação de catecóis |
| Beneficiário: | Edward Ralph Dockal |
| Modalidade de apoio: | Auxílio à Pesquisa - Regular |
| Processo FAPESP: | 19/05967-3 - Compreensão da função biológica de produtos naturais de Bases de Dados para o planejamento de compostos ativos para o tratamento de doenças infecciosas |
| Beneficiário: | Marilia Valli |
| Modalidade de apoio: | Bolsas no Brasil - Pós-Doutorado |