基于网络药理学和分子对接技术探讨齐墩果酸治疗非酒精性脂肪肝的作用机制  

Investigation on the function mechanism of oleanolic acid in the treatment of non-alcoholic fatty liver disease based on network pharmacology and molecular docking technology

作　　者：吉小平 包桂花[1] 拉喜那木吉拉 JI Xiaoping;BAO Guihua;Laxinamujila(Mongolian Medical College,Inner Mongolia Minzu University,Inner Mongolia,Tongliao 028000,China)

机构地区：[1]内蒙古民族大学蒙医药学院,内蒙古通辽028000

出　　处：《中国医药科学》2024年第8期14-17,共4页China Medicine And Pharmacy

基　　金：内蒙古自治区自然科学基金项目(2023LHMS08047)。

摘　　要：目的基于网络药理学和分子对接等方法,分析齐墩果酸(OA)治疗非酒精性脂肪肝(NAFLD)的作用机制。方法利用TCMSP、SwissTargetPrediction数据库和文献研究收集OA的潜在靶点(检索截止时间:2023年11月10日);利用GeneCards和OMIM数据库收集NAFLD相关靶点(检索截止时间:2023年11月10日)并与OA靶点进行交叉匹配,得到OA治疗NAFLD的潜在靶点。构建蛋白质-蛋白质互相作用(PPI)网络筛选核心靶点。进行GO和KEGG富集分析,进一步构建“成分-靶点-关键通路”网络。采用分子对接技术验证OA与核心靶点之间的相互作用,以验证网络药理学预测结果的准确性。结果通过文献和各数据库检索得到OA靶点94个、NAFLD靶点2816个,交集得出63个OA治疗NAFLD的潜在靶点。PPI网络分析发现PPARG、PPARA、PTGS2、ESR1和HMGCR等可能是OA治疗NAFLD的核心靶点。KEGG结果显示,潜在靶点主要富集在PPAR信号通路。进一步分子对接结果显示,OA与上述核心靶点的结合能均<-7 kcal/mol,有较高结合性能,与网络药理预测结果相符。结论OA可能是治疗NAFLD的候选药物,其可能通过调控多靶点实现治疗NAFLD的作用。该研究为OA治疗NAFLD的药理研究及临床应用提供参考。Objective To investigate the function mechanism of oleanolic acid(OA)in the treatment of non-alcoholic fatty liver disease(NAFLD)based on network pharmacology and molecular docking.Methods Potential targets of OA(retrieval deadline until November 10,2023)were collected by using traditional Chinese medicines systems pharmacology platform(TCMSP),SwissTargetPrediction database and literature research.The related targets of NAFLD(retrieval deadline until November 10,2023)were collected by using GeneCards and OMIM database,and cross-matched with OA targets,so as to obtain the potential targets of OA in the treatment of NAFLD.Protein-protein interaction(PPI)network was constructed to screen core targets.Then,GO and KEGG enrichment analysis was carried out to further construct the"component-target-key pathway"network.Molecular docking technology was used to verify the interaction between OA and core targets,so as to verify the accuracy of the prediction results of network pharmacology.Results A total of 94 OA targets and 2816 NAFLD targets were obtained through literature and database retrieval,and 63 potential targets for OA treatment of NAFLD were obtained through intersection.It was found in PPI network analysis that PPARG,PPARA,PTGS2,ESR1 and HMGCR might be the core targets of OA in the treatment of NAFLD.It was shown in KEGG results that the potential targets were mainly concentrated in PPAR signaling pathway.Further molecular docking results showed that the binding energy of OA to the above-mentioned core targets was<-7 kcal/mol,and it had high binding performance,which was consistent with the network pharmacological prediction results.Conclusion OA may be a candidate drug for the treatment of NAFLD,and it may achieve the function in the treatment of NAFLD by regulating multiple targets.This study provides reference for the pharmacological research and clinical application of OA in the treatment of NAFLD.

关 键 词：齐墩果酸 非酒精性脂肪肝 网络药理学 分子对接 作用机制 

分 类 号：R285.5[医药卫生—中药学]