关键词： Docking simulation Drug design HPTPβ inhibitor Synthesis Triaryl-based derivatives

Mesh ： Benzene Derivatives / chemistry Binding Sites Drug Design Enzyme Inhibitors / chemistry metabolism Humans Molecular Docking Simulation Protein Isoforms / antagonists & inhibitors metabolism Protein Tyrosine Phosphatases / antagonists & inhibitors metabolism Receptor-Like Protein Tyrosine Phosphatases, Class 3 / antagonists & inhibitors metabolism Structure-Activity Relationship Sulfonic Acids / chemistry metabolism

来  源：   DOI：10.1016/j.bmc.2020.115777   PDF(Sci-hub)

Abstract：
A series of novel triaryl-based sulfamic acid analogs was designed, synthesized and evaluated as inhibitors of human protein tyrosine phosphatase beta (HPTPβ). A novel, easy and efficient synthetic method was developed for target compounds, and the activity determination results showed that most of compounds were good HPTPβ inhibitors. Interestingly, the compounds G4 and G25 with simple structure not only showed potent inhibitory activity on HPTPβ but also had good inhibitory selectivity over other PTPs (PTP1B, SHP2, LAR and TC-PTP). The molecular docking simulation of compounds with the protein HPTPβ helped us understand the structure-activity relationship and clarify some confusing assay results. This research provides references for further drug design of HPTPβ and other PTPs inhibitors.
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