SAHA-based novel HDAC inhibitor design by core hopping method

- HDAC inhibitors represented a promising strategy for cancer therapy.
- Novel HDAC inhibitors were designed by core hopping of SAHA.
- Docking and ADMET prediction were done to give ten compounds.
- The stability of HDAC8-compound 101 complex was studied by MD simulation.
- This work provided an approach to design novel high-efficiency HDAC inhibitors.