Medicinal Chemistry Research, vol. 22, no. 8, pp. 3905-3910
Dual-specificity phosphatase 26 (DUSP26) has recently proved to be a promising therapeutical target for the treatment of human cancers. Here, we report the first example for a successful application of the structure-based virtual screening approach to identify nine novel inhibitors of DUSP26. These inhibitors are also screened for having desirable physicochemical properties as drug candidates and reveal a high potency with IC50 values ranging from 8 to 42 μM. Therefore, they deserve consideration for further development by structure-activity relationship (SAR) studies to optimize the anticancer activities. Structural features relevant to the stabilization of the newly identified inhibitors in the active site of DUSP26 are addressed in detail.