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Title

Towards discovery of new leishmanicidal scaffolds able to inhibit Leishmania GSK-3

AuthorsMartínez de Iturrate, Paula; Sebastián-Pérez, Víctor; Nácher Vázquez, Montserrat; Tremper, Catherine S.; Smirlis, Despina; Martín, Julio J.; Martínez, Ana ; Campillo, Nuria E. ; Rivas, Luis ; Gil, Carmen
KeywordsLeishmania
GSK-3
Leishbox
Molecular modelling
Issue Date22-Nov-2019
PublisherTaylor & Francis
CitationJ Enzyme Inhib Med Chem 35 (1) 199-210 (2019)
AbstractPrevious reports have validated the glycogen synthase kinase-3 (GSK-3) as a druggable target against the human protozoan parasite Leishmania. This prompted us to search for new leishmanicidal scaffolds as inhibitors of this enzyme from our in-house library of human GSK-3β inhibitors, as well as from the Leishbox collection of leishmanicidal compounds developed by GlaxoSmithKline. As a result, new leishmanicidal inhibitors acting on Leishmania GSK-3 at micromolar concentrations were found. These inhibitors belong to six different chemical classes (thiadiazolidindione, halomethylketone, maleimide, benzoimidazole, N-phenylpyrimidine-2-amine and oxadiazole). In addition, the binding mode of the most active compounds into Leishmania GSK-3 was approached using computational tools. On the whole, we have uncovered new chemical scaffolds with an appealing prospective in the development and use of Leishmania GSK-3 inhibitors against this infectious protozoan.
Description13 p.-5 fig.-2 tab.-1 graph.abs + supp.inf. 38 p.-2 fig.supl.-5 tab. supl.
Publisher version (URL)https://doi.org/10.1080/14756366.2019.1693704
URIhttp://hdl.handle.net/10261/197303
DOI10.1080/14756366.2019.1693704
ISSN1475-6366
E-ISSN1475-6374
Appears in Collections:(CIB) Artículos
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