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- W3160416632 abstract "Here we report a molecular docking-based approach to identify small molecules that can target the β-catenin (β-cat)-TCF4 protein-protein interaction (PPI), a key effector complex for nuclear Wnt signaling activity. Specifically, we developed and optimized a computational model of β-cat using publicly available β-cat protein crystal structures, and existing β-cat-TCF4 interaction inhibitors as the training set. Using our computational model to an in silico screen predicted 27 compounds as good binders to β-cat, of which 3 were identified to be effective against a Wnt-responsive luciferase reporter. In vitro functional validation experiments revealed GB1874 as an inhibitor of the Wnt pathway that targets the β-cat-TCF4 PPI. GB1874 also affected the proliferation and stemness of Wnt-addicted colorectal cancer (CRC) cells in vitro. Encouragingly, GB1874 inhibited the growth of CRC tumor xenografts in vivo, thus demonstrating its potential for further development into therapeutics against Wnt-associated cancer indications." @default.
- W3160416632 created "2021-05-24" @default.
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- W3160416632 date "2021-06-01" @default.
- W3160416632 modified "2023-10-17" @default.
- W3160416632 title "Molecular docking-aided identification of small molecule inhibitors targeting β-catenin-TCF4 interaction" @default.
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- W3160416632 doi "https://doi.org/10.1016/j.isci.2021.102544" @default.
- W3160416632 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/8184503" @default.
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