Screening of SphK1 inhibitors based on computer aided drug design
OBJECTIVE To search and discover sphingosine kinase type 1(SphK1)inhibitors with new scaffolds,and to predict their activity.METHODS Pharmacophore model and molecular docking virtual screening ChemDiv database were used to obtain the top ranking compounds,and their activities were predicted by quantitative structure-activity relationship(QSAR)model.RESULTS Six compounds with Fit values and molecular interface scores close to or higher than positive control compounds were obtained.The QSAR model predicted that they had potential inhibitory effect on SphK1.CONCLUSION Six compounds with novel scaffold structures have been obtained,which can provide lead compounds for the development of SphK1 inhibitors.
Sphingosine kinase type 1Small molecular inhibitorComputer-aided drug designPharmacophore modelQSARMM-GBSAADMET predictionVirtual screeningMolecular docking
万方数据
维普
