Deng Hanxiu, Huang Shuteng, Wei Xia, Zhao Xue, Zhang Ruyue, Zhang Zhonglei, Zhang Zhenmin, Li Ning, Zhang Jiayu
Binzhou Medical University, Yantai, China.
Shandong Institute for Food and Drug Control, Jinan, China.
J Sep Sci. 2024 Dec;47(23):e70034. doi: 10.1002/jssc.70034.
Taking Citri Reticulatae Pericarpium (CRP) as an example, it is proved that there are differences between the powder decoction and pieces decoction of traditional Chinese medicine (TCM). In this study, an ultra-high performance liquid chromatography quadrupole exactive orbitrap MS/MS (UHPLC-Q-Exactive Orbitrap MS/MS) method was established to characterize 80 chemical components of CRP. The content of components was compared based on extraction rate, alcohol solubility rate, and mass spectrum peak area. The result showed that the content in CRP powder decoction was generally higher than that in CRP pieces decoction. The principal component analysis (PCA) and orthogonal partial least squares-discriminant analysis (OPLS-DA) were used to distinguish between the two decoctions. In addition, cardiovascular diseases (CVDs) were used as a model to investigate whether the increased content of components has practical significance. Network pharmacology screened five core targets of CRP in CVDs. The results of molecular docking indicated that the binding energies were all ≤ -5.0 kcal/mol between effective compounds (M34, M57, M80, etc.) and key targets (Akt1, SRC, ESR1, EGFR, and PTGS2) with good affinity. These results provide an important reference for further development and use of CRP powder decoction.
以陈皮为例，证明了中药的粉剂煎剂和饮片煎剂之间存在差异。在本研究中，建立了一种超高效液相色谱四极杆精确轨道阱串联质谱（UHPLC-Q-Exactive Orbitrap MS/MS）方法来表征陈皮中的80种化学成分。基于提取率、醇溶率和质谱峰面积对各成分的含量进行了比较。结果表明，陈皮粉剂煎剂中的含量普遍高于陈皮饮片煎剂。采用主成分分析（PCA）和正交偏最小二乘判别分析（OPLS-DA）对两种煎剂进行区分。此外，以心血管疾病（CVDs）为模型，研究成分含量的增加是否具有实际意义。网络药理学筛选出陈皮在心血管疾病中的五个核心靶点。分子对接结果表明，有效化合物（M34、M57、M80等）与关键靶点（Akt1、SRC、ESR1、EGFR和PTGS2）之间的结合能均≤ -5.0 kcal/mol，亲和力良好。这些结果为陈皮粉剂煎剂的进一步开发和应用提供了重要参考。
