基于GC-MS技术和网络药理学探讨蛇床子挥发油止痒作用的机制  

Mechanism of Antipruritic Effect of Volatile Oil from Shechuangzi(Cnidii Fructus)Based on GC-MS and Network Pharmacology

作　　者：张根荣 徐长丽 金俊杰 石芸[4] 高珣 秦昆明 ZHANG Gen-rong;XU Chang-li;JIN Jun-jie;SHI Yun;GAO Xun;QIN Kun-ming(Chinese and Western Combined Hospital of Suzhou,Suzhou Jiangsu 215101,China;School of Pharmacy,Jiangsu Ocean University,Lianyungang Jiangsu 222005,China;Nanjing Haiyuan Prepared Slices of Chinese Crude Drugs Co.Ltd,Nanjing Jiangsu 210061,China;School of Pharmacy,Nanjing University of Chinese Medicine,Nanjing Jiangsu 210046,China)

机构地区：[1]苏州市中西结合医院,江苏苏州215101 [2]江苏海洋大学药学院,江苏连云港222005 [3]南京海源中药饮片有限公司,江苏南京210061 [4]南京中医药大学药学院,江苏南京210046

出　　处：《中医药导报》2022年第2期151-155,166,共6页Guiding Journal of Traditional Chinese Medicine and Pharmacy

基　　金：江苏省六大人才高峰项目(SWYY-108);江苏省高校优秀科技创新团队资助项目(苏教科函〔2019〕7号);江苏省海洋药用资源开发工程研究中心建设项目。

摘　　要：目的:采用GC-MS技术和网络药理学对蛇床子挥发油成分进行分析,筛选潜在活性成分及作用靶点与机制。方法:采用水蒸气蒸馏法提取蛇床子挥发油,通过GC-MS技术分析鉴定其中的主要成分;利用TCMSP网络药理学平台对蛇床子潜在活性成分及其作用靶点进行筛选;通过STRING数据库构建PPI网络模型;利用David数据库对交集靶点进行GO富集分析和KEGG通路富集分析,采用Cytoscape软件构建“成分-靶点-通路”图;将潜在活性成分与关键靶点进行分子对接,验证之前的预测。结果:采用GC-MS技术结合网络药理学方法最终从蛇床子挥发油中分离鉴定14个主要成分;通过构建Venny图得到成分-疾病交集的20个关键靶点,这些靶点共同作用9条关键通路,并通过分子对接模拟进行验证后显示与预测结果相符合。结论:利用GC-MS技术联合网络药理学方法,揭示了蛇床子挥发油中α-蒎烯、β-罗勒烯、β-红没药烯等潜在活性成分与PTGS2、CASP3、ABCB1、CYP1A1等关键靶点,关键靶点通过调控雌激素信号通路、神经活性配体-受体相互作用通路等通路发挥药效的相互作用关系,从而进一步阐明了蛇床子挥发油是通过多成分、多靶点、多通路发挥止痒作用,并通过分子对接模拟,结果表明主要成分β-红没药烯、α-胡椒烯与ABCB1、CYP1A1等关键靶点之间结合力较强,通过分子对接验证了预测的准确性,可为蛇床子挥发油今后的开发利用与合理用药提供指导。Objective: To analyze the volatile oil components in Shechuangzi(Cnidii Fructus) by network pharmacology and GC-MS technology in order to screen the potential active components and their targets and mechanisms. Methods: The volatile oil of Shechuangzi(Cnidii Fructus) was extracted by steam distillation, and the main components were analyzed and identified by GC-MS technology. The potential active components and targets of Shechuangzi(Cnidii Fructus) were screened in the TCMSP network pharmacology platform. The PPI network model was constructed by STRING database. David database was applied to conduct GO enrichment analysis and KEGG pathway enrichment analysis on the intersection targets, and Cytoscape software was used to construct a "component-target-pathway" map. Molecular docking of potential active ingredients with key targets was used to verify the previous prediction. Results: There were 14 main components finally separated and identified from the volatile oil of Shechuangzi(Cnidii Fructus) by GC-MS technology combined with network pharmacology;And 20 key targets of the component-disease intersection were obtained by constructing a Venny diagram. These targets worked together to nine key points through the molecular docking, and the molecular docking simulations are shown to match the predictions. Conclusions: According to GC-MS technology combined with network pharmacology methods, it revealed the potential active ingredients such as α-pinene, β-ocimene, andβ-bisabolene, and key targets such as PTGS2, CASP3, ABCB1 and CYP1 A1 in the volatile oil of Shechuangzi(Cnidii Fructus). The key target points exert the pharmacodynamic interaction relationship through the regulation of estrogen signaling pathways, neuroactive ligand-receptor interaction pathways and other pathways, which further clarifies that Shechuangzi(Cnidii Fructus) volatile oil exerts its effect through multiple components, multiple targets and multiple pathways. Molecular docking simulation results show that there is a strong binding force b

关 键 词：蛇床子 挥发油 GC-MS 网络药理学 分子对接 

分 类 号：R282.710.5[医药卫生—中药学]