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.
saha core hopping docking admet molecular dynamics simulation