基于指纹图谱及网络药理学的白芍质量标志物(Q-marker)预测分析

目的基于指纹图谱和网络药理学方法,分析预测当归四逆汤中单味药白芍潜在的质量标志物(Q-marker)。方法建立白芍水煎液和当归四逆汤指纹图谱,明确成分传递规律;进一步通过网络药理学方法,构建"成分-靶点-通路"网络,预测白芍的Q-marker。结果建立了15批白芍水煎液和15批当归四逆汤指纹图谱,并各指认其中5个色谱峰,分别为没食子酸、芍药内酯苷、芍药苷、1,2,3,4,6-O-五没食子酰葡萄糖和苯甲酰芍药苷;经网络药理学分析,筛选出潜在的2个活性成分、8个核心靶点、13条关键通路,表明白芍主要通过这些成分、靶点、通路发挥作用,初步预测芍药苷、芍药内酯苷为白芍潜在的Q-marker。结论研究分析预测的Q-marker,为白芍质量的全面控制提供参考,同时也为白芍功效关联物质的研究及作用机制的阐释奠定基础。

Q-marker prediction analysis of Paeoniae Radix Alba based on fingerprint and network pharmacology

Objective To explore the potential Q-marker of Paeoniae Radix Alba in Danggui Sini Decoction based on fingerprint and network pharmacology. Methods The fingerprints of Paeoniae Radix Alba decoction and Danggui Sini Decoction were established, and the law of components transfer was also defined. The "compounds-targets-pathways" network was then established to predict the potential Q-marker of Paeoniae Radix Alba through the network pharmacology. Results The fingerprints of 15 batches of Paeoniae Radix Alba decoction and 15 batches of Danggui Sini Decoction were established, and the five chromatographic peaks were identified, they were gallic acid, albiflorin, paeoniflorin, 1,2,3,4,6-O-pentagalloylglucose, and benzoyl paeoniflorin. Through the network pharmacology analysis, the potential two active components, eight core targets and 13 key pathways were screened out, which indicated that paeoniflorin and albiflorin were preliminarily predicted to the potential Q-marker of Paeoniae Radix Alba. Conclusion The analysis and prediction of the Q-marker in this study can provide a reference for the whole control of the Paeoniae Radix Alba quality, which can also provide the basis for the further research on the efficacy-related substance and mechanism of Paeoniae Radix Alba.