Protein tyrosine phosphatase 1B (PTP1B) is an attractive target for treating cancer, obesity, and type 2 diabetes. In our work, the way\nof combined ligand- and structure-based approach was applied to analyze the characteristics of PTP1B enzyme and its interaction\nwith competitive inhibitors. Firstly, the pharmacophore model of PTP1B inhibitors was built based on the common feature of\nsixteen compounds. It was found that the pharmacophore model consisted of five chemical features: one aromatic ring (R) region,\ntwo hydrophobic (H) groups, and two hydrogen bond acceptors (A). To further elucidate the bindingmodes of these inhibitors with\nPTP1B active sites, four docking programs (AutoDock 4.0,AutoDockVina 1.0, standard precision (SP)Glide 9.7, and extra precision\n(XP) Glide 9.7) were used. The characteristics of the active sites were then described by the conformations of the docking results.\nIn conclusion, a combination of various pharmacophore features and the integration information of structure activity relationship\n(SAR) can be used to design novel potent PTP1B inhibitors.
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