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Identification of a Potent Inhibitor of Human Dual‐Specific Phosphatase, VHR, from Computer‐Aided and NMR‐Based Screening to Cellular Effects

Human vaccinia H1‐related phosphatase (VHR) is a dual‐specific phosphatase (DSPs) that plays an important role in the mitogen‐activated protein (MAP) kinase cascade regulation. It is also a potential drug target for diseases that are related to immune response. By combining a virtual and NMR‐based ligand‐screening strategy, we successfully identified four VHR inhibitors, of which GATPT ((glucosamine‐aminoethoxy)triphenyltin) can bind to VHR with a Ki value of 2.54 μM. The putative binding mode of GATPT was constructed by a molecular docking simulation to provide structural insights into the ligand‐binding mechanism. Furthermore, we found that this compound can significantly inhibit the dephosphorylation of the extracellular regulated kinases (ERKs), and c‐Jun N‐terminal kinases (JNKs) and block the G1–S phase transition in the cell cycle. Therefore, GATPT is a promising lead structure for designing more effective inhibitors of VHR.