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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

The 2 `,4 `-dihydroxychalcone could be explored to develop new inhibitors against the glycerol-3-phosphate dehydrogenase from Leishmania species

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Passalacqua, Thais G. [1] ; Torres, Fabio A. E. [1] ; Nogueira, Camila T. [1] ; de Almeida, Leticia [1] ; Del Cistia, Mayara L. [1] ; dos Santos, Mariana B. [2] ; Regasini, Luis O. [2] ; Graminha, Marcia A. S. [1] ; Marchetto, Reinaldo [3] ; Zottis, Aderson [3]
Total Authors: 10
[1] UNESP, Sch Pharmaceut Sci, Dept Clin Analyses, BR-14801902 Araraquara, SP - Brazil
[2] UNESP, Inst Biosci Letters & Exact Sci, Dept Chem & Environm Sci, BR-15054000 Sao Jose Do Rio Preto, SP - Brazil
[3] UNESP, Inst Chem, Dept Biochem & Chem Technol, BR-14800060 Araraquara, SP - Brazil
Total Affiliations: 3
Document type: Journal article
Source: Bioorganic & Medicinal Chemistry Letters; v. 25, n. 17, p. 3564-3568, SEP 1 2015.
Web of Science Citations: 15

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. (C) 2015 Elsevier Ltd. All rights reserved. (AU)

FAPESP's process: 12/00360-4 - Antibacterial and Antitumor Drug Design: Applying Advanced Computational Methods for the Identification of New Inhibitor Classes Against Bacterial and Human Topoisomerase Enzyme
Grantee:Aderson Zottis
Support Opportunities: Scholarships in Brazil - Post-Doctoral