Abstract
Histone deacetylase (HDAC2) belongs to the hydrolase family and a promising target for cancers. We reported 96 hydroxamic compounds
optimized using hydrogen-donors, hydrophobic and electron withdrawing groups followed by molecular docking studies. The optimized
compounds show good LibDock score and H-bond interaction in the active site of HDAC2. We selected 20 compounds as the best HDAC2
inhibitors based on the LibDock score, binding energy and hydrogen bonding. ADMET predictions on these compounds show good
absorption, BBB penetration and no liver toxicity. We subsequently report four compounds selected as best HDAC2 inhibitors based on the
LibDock, binding energy, H-bonding and ADMET properties.