关键词: 赶黄草, 挥发油, 保肝, 分子对接

Abstract: Screening the key active ingredients and target proteins with liver protecting effect from Penthorum chinense volatile oil.Extracting the volatile oils from Penthorum chinense by steam distillation method,and the analysis and identification were made by combing GC-MS.Based on bioinformatics,we made targets screening,biological function and disease analysis for the main chemical components of volatile oil (relative content > 2%) of Penthorum chinense.The key active ingredients were verified by molecular docking technology (Sybyl 2.1.1).Based on the software Ligplot1.4.5,we researched the interaction analysis between the active ingredients and CNR1.Thirty-one kinds of main active constituents of Penthorum chinense volatile oil were detected,and 6 hub targets (CNR2,CNR1,CCR5,CCR3,PRKCA,PRKCB) were included.The liver diseases such as cirrhosis,hepatitis and non-alcoholic fatty liver could be prevented and treated by regulating cannabinoid receptor 2,cannabinoid receptor 1,c-c chemokine receptor 5,c-c chemokine receptor 3,protein kinase Cα,and protein kinase Cβ with the help of using volatile oil of Penthorum chinense.Geranylacetone,2-monostearin and farnesylacetone were the key active ingredients of Penthorum chinense volatile oil.

Key words: Penthorum chinense, volatile oils, liver protection, molecular docking