摘要
目的运用网络药理学和分子对接技术探究归脾汤治疗前庭损伤的作用机制。方法通过TCMSP、BATMAN-TCM数据库检索归脾汤的有效活性成分和作用靶点,使用PharmMapper、Swiss Target Prediction数据库补充靶点,用Cytoscape构建出药物-有效活性成分-作用靶点网络。通过GeneCards、Drugbank、OMIM数据库查询前庭损伤相关靶点,使用Venny构建药物疾病交集靶点韦恩图,借助STRING数据库构建蛋白互作网络并筛选核心靶点。将交集靶点进行GO和KEGG富集分析,最后进行分子对接和可视化。结果归脾汤中筛选出192个有效活性成分和1009个作用靶点,其中主要活性成分有槲皮素、山奈酚等;前庭损伤相关靶点共918个,归脾汤与前庭损伤交集靶点166个,通过蛋白互作网络图得到核心靶点10个,包括CASP3、TNF等。经过筛选,得到排列靠前的GO条目及KEGG通路。分子对接结果显示,槲皮素、山奈酚等活性成分与核心靶点结合力较强。结论归脾汤可能通过多成分、多靶点、多通路的角度治疗前庭损伤,其机制可能与抗炎、抗氧化应激、抗缺血缺氧再灌注损伤等有关。
OBJECTIVE To research the mechanism of GuiPi Decoction in the treatment of vestibular injury using network pharmacology and molecular docking technology.METHODS The effective active ingredients and targets of GuiPi Decoction were obtained through TCMSP and BATMAN-TCM databases.PharmMapper and Swiss Target Prediction databases were used for targets supplementation.The network of drug-effective active ingredient-target was constructed through Cytoscape.The targets related to vestibular injury were searched in GeneCards,Drugbank and OMIM databases.The Venn diagram of drugs and disease was received via Venny tool.The protein-protein interaction network was constructed with STRING database and the core target was screened.GO and KEGG enrichment analysis of intersection targets were performed.Finally,molecular docking and visualization were performed.RESULTS Absolutely 192 effective active ingredients and 1009 targets were selected from GuiPi Decoction.The main active ingredients were quercetin,kaempferol and so on.A total of 918 targets related to vestibular injury were retrieved.There were 166 intersection targets of GuiPi Decoction and vestibular injury.Entirely 10 core targets were obtained by pro-tein interaction network diagram,including CASP3,TNF and so on.After filtering,the top GO entries and KEGG paths were acquired.Molecular docking results showed that quercetin,kaempferol and other active ingredients had strong binding to the core targets.CONCLUSION GuiPi Decoction maybe treat vestibular injury through multicomponent,multi-target and multi-pathway perspectives,and it may be related to anti-inflammation,anti-oxidative stress,anti-ischemia/hypoxia reperfusion injury and other mechanisms.
作者
肖斌
倪金鑫
于淑东
XIAO Bin;NI Jin-xin;YU Shu-dong(The First Clinic al Medical College of Shandong University of Chinese Medicine,Jinan 250014,Chi na;Graduate School of Shandong First Medical University,Jinan 250024,China;Department of Otolaryngology,Head and Neck Surgery,Shandong Provincial Ho spital,Jinan 250021,China)
出处
《海峡药学》
2024年第7期3-7,共5页
Strait Pharmaceutical Journal
基金
山东省自然科学基金项目(No.ZR2020MH376)。
关键词
归脾汤
网络药理学
分子对接
前庭损伤
作用机制
GuiPi Decoction
Network pharmacology
Molecular doc king
Vestibular injury
Mechanism
