Design and Admet Prediction of Novel Dual Inhibitors From the Histone Deacetylase Family

The family of histone deacetylases (HDAC) has been associated with various processes in the development and growth of many cancers. Selective inhibition improves the tolerability of HDAC inhibitors, while dual targeting of synergistic targets improves the efficacy of cancer therapy. In this article, we report the design, molecular docking studies and ADMET predictions of nine novel HDAC6/WEE1, HDAC6/GLS1 and SIRT2/AURKA dual inhibitors. The developed compounds show comparable or better docking results and ADMET properties than reference co-crystal ligands.