The 2',4'-dihydroxychalcone could be explored to develop new inhibitors against the glycerol-3-phosphate dehydrogenase from Leishmania species
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Data
2015-09-01
Autores
Passalacqua, Thais Gaban [UNESP]
Torres, Fábio Aurélio Esteves [UNESP]
Nogueira, Camila T. [UNESP]
Almeida, Letícia de [UNESP]
Del Cistia, Mayara L. [UNESP]
Santos, Mariana Bastos dos [UNESP]
Regasini, Luis Octavio [UNESP]
Graminha, Márcia A. S. [UNESP]
Marchetto, Reinaldo [UNESP]
Zottis, Aderson [UNESP]
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Editor
Elsevier B. V.
Resumo
The enzyme glycerol-3-phosphate dehydrogenase (G3PDH) from Leishmania species is considered as an attractive target to design new antileishmanial drugs and a previous in silico study reported on the importance of chalcones to achieve its inhibition. Here, we report the identification of a synthetic chalcone in our in vitro assays with promastigote cells from Leishmania amazonensis, its biological activity in animal models, and docking followed by molecular dynamics simulation to investigate the molecular interactions and structural patterns that are crucial to achieve the inhibition complex between this compound and G3PDH. A molecular fragment of this natural product derivative can provide new inhibitors with increased potency and selectivity.
Descrição
Palavras-chave
2',4'-dihydroxychalcone, Cytotoxicity assay, Docking, Glycerol-3-phosphate dehydrogenase, Leishmania amazonensis, Molecular dynamics
Como citar
Bioorganic and Medicinal Chemistry Letters, v. 25, n. 17, p. 3564-3568, 2015.