Pharmacophore model of construction and application for protein tyrosine phosphatase 1B inhibitors
Objective:Constructing a pharmacophore screening model for protein tyrosine phosphatase 1B(PTP1B)inhibitors.Methods:The"HypoGen"algorithm in Discovery Studio was used to construct a three-dimensional pharmacophore model of PTP1B inhibitors.The training set of the simulation consisted of reported protein tyrosine phosphatase 1B inhibitors with high inhibitory activity.Results:Pharmacophore model 03(q2=0.643,RMS Error=0.587,Weights=1.91)and 07(q2=0.678,RMS Error=0.473,Weights=1.80)are better with 2 hydrogen-bond receptors and 3 hydrophobic cores and can be applied for Virtual Screening of PTP1B Inhibitors based on Natural Products.Inhibitionin of two alkaloids was predicted by pharmacophore Model 03,which was close to the measured value.Conclusion:The establishment of pharmacophore model of PTP1B inhibitors has better predictive ability,which is helpful to the discovery of novel PTP1B inhibitors.
PTP1Bpharmacophore modelcomputer aided drug design
万方数据
维普
