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Título

Discovery of novel Schistosoma mansoni PDE4A inhibitors as potential agents against schistosomiasis

Otros títulosRUNNING TITLE: PDEs: potential targets for schistosomiasis
AutorSebastián-Pérez, Víctor; Schroeder, Susanne; Munday, Jane C.; Meer, Tiffany van der; Zaldívar-Díez, Josefa CSIC ORCID; Siderius, Marco; Koning, Harry de; Martínez Gil, Ana CSIC ORCID ; Campillo, Nuria E. CSIC ORCID ; Leurs, Rob; Gil, Carmen CSIC ORCID
Palabras claveInhibitors
Phosphodiesterase
Schistosomiasis
Virtual screening
Fecha de publicación2-ago-2019
EditorFuture Science
CitaciónFuture Medicinal Chemistry 11 (14) (2019)
ResumenAim: Due to the urgent need for effective drugs to treat schistosomiasis that act through a known molecular mechanism of action, we focused on a target-based approach with the aim to discover inhibitors of a cyclic nucleotide phosphodiesterase from Schistosoma mansoni (SmPDE4A).
Materials & methods: To discover new inhibitors of SmPDE4A homology models of the enzyme structure were constructed based on known human and protozoan homologs. The best two models were selected for subsequent virtual screening of our in-house chemical library.
Results & conclusion: A total of 25 library compounds were selected for experimental confirmation as SmPDE4A inhibitors and after dose-response experiments, three top hits were identified. The results presented validate the virtual screening approach to identify new inhibitors for clinically relevant phosphodiesterases.
Descripción49 p.-1 graph. abst.-8 fig.-1 tab.-4 fig. supl.-3 tab. supl.
Versión del editorhttps://doi.org/10.4155/fmc-2018-0592
URIhttp://hdl.handle.net/10261/187777
DOI10.4155/fmc-2018-0592
ISSN1756-8919
E-ISSN1756-8927
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