基于网络药理学与分子对接预测鸡骨草特征图谱研究  

Prediction of characteristic chromatogram for Abri Herba based on network pharmacology and molecular docking

作　　者：张成中 朱雪艳 卜其涛 王宏瑞 黄宝康 ZHANG Chengzhong;ZHU Xueyan;BU Qitao;WANG Hongrui;HUANG Baokang(School of Pharmacy,Naval Medical University,Shanghai 200433 China)

机构地区：[1]海军军医大学药学系,上海200433

出　　处：《药学实践与服务》2024年第8期350-358,共9页Journal of Pharmaceutical Practice and Service

基　　金：上海市科委上海市科技创新行动计划技术标准项目(21DZ2202500)。

摘　　要：目的基于网络药理学与分子对接预测鸡骨草潜在质量标志物,并以此建立质量控制特征图谱。方法运用多种数据库通过网络药理学的方法构建“鸡骨草-成分-靶点-通路”网络关系结合分子对接,预测鸡骨草潜在的质量标志物,在此基础上采用高效液相色谱法建立鸡骨草特征图谱。结果通过网络药理学预测发现,鸡骨草中相思子碱、刺桐碱、夏佛塔苷等成分与AKT1、STAT3、HIF1A、GRB2、MMP9等主要靶点蛋白关联密切,可作用HIF-1、PI3K-Akt、JAK-STAT等信号通路,是鸡骨草潜在的质量标志物,以此为依据通过HPLC检测,根据保留时间建立鸡骨草特征图谱。结论通过网络药理学与分子对接预测结合HPLC检测,建立以相思子碱、刺桐碱及夏佛塔苷等成分为质量标志物的鸡骨草特征图谱,能够结合成分与药理活性控制鸡骨草的质量。Objective To predict the potential Q-markers of Abri Herba based on network pharmacology and molecular docking and establish a quality control characteristic.Methods The network relationship of“Abri Herba-component-target-pathway”was constructed by using a variety of databases and the method of network pharmacology.The potential Q-markers of Abri Herba were predicted and then the characteristic Chromatogram of Abri Herba was established by high performance liquid chromatography Results Through the network pharmacological prediction,it was found that the components of abrine hypaphorine,schaftoside in Abri Herba were closely associated with the main targets,such as AKT1,STAT3,HIF1A,GRB2,MMP9,which could act on HIF-1,PI3K-Akt,JAK-STAT and other signaling pathways and have good pharmacological activities to be potential Q-markers of Abri Herba.Then HPLC was used to establish the characteristic according to retention time.Conclusion Through network pharmacology and molecular dock-prediction combined with HPLC detection,the characteristic chromatogram was established with the components of abrine hypaphorine,schaftoside as Q-markers,which could control the quality of Abri Herba by combining the components and pharmacological activities.

关 键 词：鸡骨草 网络药理学 质量标志物 特征图谱 

分 类 号：R284.1[医药卫生—中药学]