中国中药杂志

2021, v.46(24) 6403-6409

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陈皮挥发油质量标志物预测及GC-MS定量分析
Prediction of Q-markers of Citri Reticulatae Pericarpium volatile oil and GC-MS based quantitative analysis

朱丽云;柳小莉;郑琴;康勇杰;李文静;肖帅;熊艳芬;蔡可珍;吴梦琪;杨明;
ZHU Li-yun;LIU Xiao-li;ZHENG Qin;KANG Yong-jie;LI Wen-jing;XIAO Shuai;XIONG Yan-fen;CAI Ke-zhen;WU Meng-qi;YANG Ming;State Key Laboratory of Innovative Drugs and Efficient Energy-Saving Pharmaceutical Equipment, Key Laboratory of Modern Preparation of Traditional Chinese Medicine, Ministry of Education, Jiangxi University of Chinese Medicine;School of Pharmacy, Chengdu University of Traditional Chinese Medicine;

摘要(Abstract):

陈皮挥发油质量标志物预测及GC-MS定量分析。GC-MS检测陈皮挥发油获得共有成分,运用网络药理学方法构建成分-靶点网络、蛋白与蛋白互作(PPI)网络、GO功能富集分析和KEGG信号通路富集分析,阐明共有成分药理作用,分子对接考察共有成分生物活性,以确定陈皮挥发油质量标志物,GC-MS定量分析质量标志物。19批次陈皮挥发油GC-MS分析获得了3个共有成分为D-柠檬烯、γ-萜品烯和月桂烯,对共有成分进行网络药理学分析,筛选出陈皮挥发油主要通过D-柠檬烯与γ-萜品烯作用于核心靶点GABRA1、GABRA6、GABRA5、GABRA3、GABRA2,通过5条重要通路尼古丁成瘾、γ-氨基丁酸能突触等,主要分布于嗅觉、大脑皮层、小脑、基底神经节、海马、杏仁核等组织中发挥药理作用,分子对接结果分析D-柠檬烯和γ-萜品烯具有较好的生物活性。确定陈皮挥发油的质量标志物为D-柠檬烯和γ-萜品烯。定量分析结果表明各产地陈皮挥发油中D-柠檬烯的体积分数为0.77~1.03μL·mL~(-1),γ-萜品烯的体积分数0.04~0.13μL·mL~(-1)。预测的D-柠檬烯和γ-萜品烯确定为陈皮挥发油的质量标志物,为陈皮挥发油质量标准建立质量评价奠定实验基础。
This study was designed to predict the Q-markers of Citri Reticulatae Pericarpium volatile oil and conduct quantitative analysis by GC-MS. The common components of Citri Reticulatae Pericarpium volatile oil were detected by GC-MS. The network pharmacology approaches were utilized for constructing the component-target network and protein-protein interaction(PPI) network, followed by the GO and KEGG pathway enrichment analysis to clarify the pharmacological effects of common components. Molecular docking was conducted to observe the biological activities of common components, thus identifying the Q-markers of Citri Reticulatae Pericarpium volatile oil. The obtained Q-markers were subjected to quantitative analysis by GC-MS. The GC-MS analysis of 19 batches of Citri Reticulatae Pericarpium volatile oil revealed three common components, namely, D-limonene, γ-terpinene, and myrcene. The common components were analyzed based on network pharmacology, and the results showed that Citri Reticulatae Pericarpium volatile oil mainly acted on the core targets GABRA1, GABRA6, GABRA5, GABRA3, and GABRA2 through D-limonene and γ-terpinene, with five important pathways such as nicotine addiction and GABAergic synapse involved. The core targets were mainly distributed in olfactory region, cerebral cortex, cerebellum, basal ganglia, hippocampus, and amygdala to exert the pharmacological effects. As revealed by molecular docking, D-limonene and γ-terpinene exhibited good biological activities, so they were identified as the Q-markers of Citri Reticulatae Pericarpium volatile oil. The results of quantitative analysis showed that the volume fraction of D-limonene was within the range of 0.77-1.03 μL·mL~(-1), and that of γ-terpinene within the range of 0.04-0.13 μL·mL~(-1). The prediction of D-limonene and γ-terpinene as the Q-markers of Citri Reticulatae Pericarpium volatile oil has laid an experimental foundation for the establishment of the quality evaluation standard for Citri Reticulatae Pericarpium volatile oil.

关键词(KeyWords): 陈皮挥发油;GC-MS;质量标志物;网络药理学;分子对接;D-柠檬烯;γ-萜品烯
Citri Reticulatae Pericarpium volatile oil;GC-MS;Q-markers;network pharmacology;molecular docking;D-limonene;γ-terpinene

Abstract:

Keywords:

基金项目(Foundation): 国家自然科学基金项目(82074026);; 江西省重大科技研发专项(20194ABC28009);; 江西省大学生创新创业训练计划项目(S202010412052);江西省大学生创新创业训练计划项目(202010412213)

作者(Author): 朱丽云;柳小莉;郑琴;康勇杰;李文静;肖帅;熊艳芬;蔡可珍;吴梦琪;杨明;
ZHU Li-yun;LIU Xiao-li;ZHENG Qin;KANG Yong-jie;LI Wen-jing;XIAO Shuai;XIONG Yan-fen;CAI Ke-zhen;WU Meng-qi;YANG Ming;State Key Laboratory of Innovative Drugs and Efficient Energy-Saving Pharmaceutical Equipment, Key Laboratory of Modern Preparation of Traditional Chinese Medicine, Ministry of Education, Jiangxi University of Chinese Medicine;School of Pharmacy, Chengdu University of Traditional Chinese Medicine;

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