基于GC-MS成分分析结合网络药理学预测当归挥发油质量标志物(Q-Marker)

Q-Marker prediction of volatile oil of AngelicaeSinensis Radix based on GC-MS analysis combined with network pharmacology

目的预测当归挥发油质量标志物(quality marker,Q-Marker)。方法采用GC-MS检测当归挥发油化学成分,网络药理学构建成分-靶点网络、蛋白-蛋白互作网络、成分-靶点-通路网络、靶点-组织分布网络预测当归挥发油Q-Marker,分子对接验证Q-Marker生物活性,查阅文献佐证Q-Marker有效性。结果18批次当归挥发油GC-MS分析获得了5个共有成分,以共有成分为Q-Marker候选成分做网络药理学分析,预测藁本内酯与丁烯基酞内酯为当归挥发油Q-Marker,Q-Marker作用于核心靶点PIK3R1、CHRM1、CHRM2、SRC、CREBBP,通过重要通路肌动蛋白细胞骨架调节,分布于大脑皮层、胆囊、平滑肌、前列腺、膀胱、扁桃体、基底神经节及海马中发挥药理作用;分子对接中藁本内酯、丁烯基酞内酯与核心靶点有较好的结合能力,体现当归挥发油Q-Marker较好的生物活性,文献佐证了Q-Marker有效性。结论预测的Q-Marker为当归挥发油质量标准的建立及当归挥发油质量评价奠定物质基础。

Objective To predict the quality marker(Q-Marker)of the volatile oil of Danggui(AngelicaeSinensis Radix,ASR).Methods GC-MS was applied to detect chemical components of volatile oil of ASR.Network pharmacology was used to construct component-target network,protein-protein interaction network,component-target-pathway network and target-tissue network,so as to predict the Q-Marker.Molecular docking was used to verify the biological activity and literature was consulted to confirm the effectiveness of Q-Marker.Results Five common components were obtained from 18 batches of volatile oil of ASRin GC-MS analysis.Further network pharmacology analysis of the common components showed that trans-ligustilide and 3-butylidene-1(3 H)-isobenzofuranone were predicted as Q-Marker.Q-Marker played pharmacological effect through acting on core targets PIK3 R1,CHRM1,CHRM2,SRC,CREBBP,which were distributed in cerebral cortex,gallbladder,smooth muscle,prostate,urinary bladder,amygdala,basal ganglia,and hippocampal formation through one important pathway of regulation of actin cytoskeleton.The Q-Marker of volatile oil of ASR had a good binding ability with the core target,reflecting the good biological activity,which was confirmed by the literature.Conclusion The predicted Q-Marker can provide the material foundation for the establishment of quality standard and the quality evaluation of volatile oil of ASR.