Discovery of New Inhibitors of Cdc25B Dual Specificity Phosphatases by Structure-Based Virtual Screening
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https://figshare.com/articles/dataset/Discovery_of_New_Inhibitors_of_Cdc25B_Dual_Specificity_Phosphatases_by_Structure_Based_Virtual_Screening/2523223
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资源简介：
Cell division cycle 25 (Cdc25) proteins are highly conserved
dual
specificity phosphatases that regulate cyclin-dependent kinases and
represent attractive drug targets for anticancer therapies. To discover
more potent and diverse inhibitors of Cdc25 biological activity, virtual
screening was performed by docking 2.1 million compounds into the
Cdc25B active site. An initial subset of top-ranked compounds was
selected and assayed, and 15 were found to have enzyme inhibition
activity at micromolar concentration. Among these, four structurally
diverse inhibitors with a different inhibition profile were found
to inhibit human MCF-7, PC-3, and K562 cancer cell proliferation and
significantly affect the cell cycle progression. A subsequent hierarchical
similarity search with the most active reversible Cdc25B inhibitor
found led to the identification of an additional set of 19 ligands,
three of which were confirmed as Cdc25B inhibitors with IC50 values of 7.9, 4.2, and 9.9 μM, respectively.
创建时间：
2016-02-20
