Synthesis, biological evaluation and molecular docking studies of novel 2-(1,3,4-oxadiazol-2-ylthio)-1-phenylethanone derivatives

A series of new 2-(1,3,4-oxadiazol-2-ylthio)-1-phenylethanone derivatives (6a-6x) as potential focal adhesion kinase (FAK) inhibitors were synthesized. The bioassay tests demonstrated that compound 6i showed the most potent activity, which inhibited the growth of MCF-7 and A431 cell lines with IC50 values of 0.14 and 0.01 μM, respectively. Compound 6i also exhibited significant FAK inhibitory activity (IC50 = 0.02 μM). Docking simulation was performed to position compound 6i into the active site of FAK to determine the probable binding model.