Pharmacophore Guided Virtual Screening For Drug Repurposing Biovia Blog Cdc25 phosphatases play a key role in cell cycle transitions and are important targets for cancer therapy. here, we set out to discover novel cdc25 inhibitors. using a combination of computational. Abstract. cdc25 phosphatases play a key role in cell cycle transitions and are important targets for cancer therapy. here, we set out to discover novel cdc25 inhibitors. using a combination of computational methods, we defined a minimal common pharmacophore in established cdc25 inhibitors and performed virtual screening of a proprietary library.
Pharmacophore Guided Deep Learning A New Paradigm For Generating Pharmacophore guided discovery of cdc25 inhibitors causing cell cycle arrest and cell death zeynep kabakci1*, simon käppeli1*, giorgio cozza2, claudio cantù3, christiane könig1, janine toggweiler3, christian gentili1, giovanni ribaudo4, giuseppe zagotto4, konrad basler3, lorenzo a. pinna5 and stefano ferrari1,6. Genetic studies showed that thermosensitive cdc25 y east mutants could be reversib ly arrested in the cell cycle 7, providing the rst demonstra t ion of a regulatory role for cdc25. e mouse cdc25a. Enzymatic assays revealed that naphthoquinone scaffolds were the most promising cdc25 inhibitors among selected hits and studies on 3d organoids derived from intestinal crypt stem cells of apc k ras mice revealed that the compounds caused arrest of proliferation. cdc25 phosphatases have a key role in cell cycle transitions and are important targets for cancer therapy. here, we set out to. The level of ptyr15 cdk1 in cells treated with cdc25 inhibitors appeared to be intermediate between that of cells treated with ro 3306, a specific inhibitor of cdk1, and of cells treated with nocodazole, an agent that interferes with tubulin polymerization causing arrest at pro metaphase with active cdk1 (fig. 4e).
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