In Silico Study, Design, Synthesis, and Evaluation of Anti-Neoplastic Activity of Hybrid Natural Antioxidants as Histone Deacetylase Inhibitors

Conclusions: The designated hybrid molecules, especially molecule-1(Thymol-based HDAC inhibitor), exhibit exceptional in silico selectivity for HDAC6, the safety of molecule-1, and superior computational pharmacokinetics parameters, making it a building block of a new generation of HDAC inhibitors. The new hybridized molecules of natural origin showed potential anti-neoplastic activities with improved pharmacokinetic parameters compared to SAHA and Tucidinostat.