Ying Ma, Su-Xia Sun, Xian-Chao Cheng, Shu-Qing Wang, Wei-Li Dong, Run-Ling Wang and Wei-Ren Xu Design and Synthesis of Imidazolidine-2,4-Dione Derivatives as Selective Inhibitors by Targeting Protein Tyrosine Phosphatase-1B Over T-Cell Protein Tyrosine Phosphatase Chemical Biology & Drug Design 82
A set of 12 novel selective inhibitors of PTP1B were found by core hopping method and It is interesting to discover that comp#h exhibited significant selectivity for PTP1B (4.1 μm) over its close homolog TCPTP (>130 μm, 33.66-fold). Through molecular docking, MD simulation and binding free energy calculation, a most likely binding mode was proposed. It is anticipated that the new inhibitors may become potential drug candidates against type-2 diabetes.
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