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J Enzyme Inhib Med Chem. 2014 Jun;29(3):333-7. doi: 10.3109/14756366.2013.780237. Epub 2013 Mar 27.

Discovery of a series of small molecules as potent histone deacetylase inhibitors.

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  • 1Department of Medicinal Chemistry, School of Pharmacy, Shandong University , Jinan, Shandong , China and.


A series of small molecules were designed and synthesized based on our previous virtual screening approach, which was performed to discover potent histone deacetylase inhibitors (HDACIs) with novel structures. The derived compounds were tested by Hela cell nucleus extract for enzyme inhibition assay. Tumor cell growth inhibition assays were performed using a series of tumor cell lines. Molecule 4h has the best performance among these compounds with enzyme inhibition IC₅₀ of 0.14 μM and tumor cell growth inhibition IC₅₀ of 1.85 (U937), 2.02 (HL60), 2.67 (K562). Docking studies showed that multiple H-bonds and hydrophobic interactions make 4h binding to the active site of HDAC. 4h has the advantage of low molecular weight, so a variety of structural modifications can be performed in our further studies.


Docking; histone deacetylase inhibitors; phenylglycine; tumor

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