Discovery of a novel histone deacetylase 8 inhibitor by virtual screening

In order to develop potent histone deacetylase inhibitors, a virtual screening approach was performed to discover novel lead structures. A commercial database containing about 167,000 molecules was in silico filtered by rule of five, zinc-binding groups, pharmacophore models, and binding pattern analysis. At last, three molecules were selected for enzyme inhibition assay, and one compound 02 has IC(50) of 1.6 mu M against histone deacetylase 8 (HDAC8).