基于网络药理学和化学计量学方法预测桔梗的质量标志物

Prediction of Platycodonis Radix Quality Marker Based on Network Pharmacology and Chemometrics Methods

关键词:  桔梗  网络药理学  指纹图谱  含量测定  质量标志物

Key words:  Platycodonis Radix  network pharmacology  fingerprint  content determination  quality markers

摘要:

目的 基于中药质量标志物(quality marker,Q-marker)理论的有效性和可测性对桔梗饮片Q-marker进行初步预测分析。方法 建立20批桔梗样品的指纹图谱,进行相似度评价,同时通过网络药理学构建"成分‒靶点‒通路"网络图,预测桔梗药材的潜在活性成分。运用主成分分析法、正交偏最小二乘判别分析等数理分析方法筛选差异性成分,并对候选成分进行含量测定。结果 建立的指纹图谱有19个共有峰,指认了8个共有成分作为候选活性成分,进行网络药理学分析。网络药理学筛选出6个联接度较高的化合物,基于Q-marker溯源及传递性、特有性、有效性、可测性等方面综合考虑,初步预测了木犀草素、紫丁香苷、绿原酸、桔梗皂苷D、桔梗皂苷D₃和桔梗皂苷E作为桔梗潜在Q-marker。结论 桔梗Q-marker预测分析为桔梗药材质量的全面控制提供参考,同时也为桔梗药效关联物质基础及作用机制的研究和探索奠定基础。

Abstract:

OBJECTIVE To preliminary predict and analyze the quality marker(Q-markers)of Platycodonis Radix decoction based on the validity and measurability of traditional Chinese medicine Q-marker. METHODS The fingerprints of 20 batches of Platycodonis Radix samples were established, and the similarity was evaluated. At the same time, a "component-target-pathway" network diagram was constructed through network pharmacology to predict the potential active components of Platycodonis Radix. Mathematical analysis methods such as principal component analysis and orthogonal partial least-squares discrimination analysis were used to screen differential components; the content of candidate components were determined. RESULTS There were 19 common peaks in the established fingerprint, and 8 common components were identified as candidate active components for network pharmacology analysis. Network pharmacology indicated that 6 compounds were screened out with a high degree of connectivity. Based on the comprehensive consideration of Q-marker principle:traceability and transmissibility, specificity, efficacy, and measurability, luteolin, syringin, chlorogen acid, platycoside D, platycoside D₃ and platycoside E were preliminarily predicted as potential Q-markers of platycodon. CONCLUSION The prediction analysis of Platycodonis Radix Q-marker provides a reference for the comprehensive control of the quality of Platycodonis Radix medicinal materials, and also lays a foundation for the research and exploration of the substance basis and mechanism of action of Platycodonis Radix.