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

Other TitlesRUNNING TITLE: PDEs: potential targets for schistosomiasis
AuthorsSebastián-Pérez, Víctor; Schroeder, Susanne; Munday, Jane C.; van der Meer, Tiffany; Zaldívar-Díez, Josefa; Siderius, Marco; Koning, Harry de; Martínez, Ana ; Campillo, Nuria E. ; Leurs, Rob; Gil, Carmen
Virtual screening
Issue Date2-Aug-2019
PublisherFuture Science
CitationFuture Medicinal Chemistry (2019)
AbstractAim: 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.
Description49 p.-1 graph. abst.-8 fig.-1 tab.-4 fig. supl.-3 tab. supl.
Publisher version (URL)https://doi.org/10.4155/fmc-2018-0592
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