指纹图谱结合化学模式识别及网络药理学的石菖蒲质量标志物预测分析
Predictive analysis of quality marker of Acorus tatarinowii based on fingerprint combined with chemical pattern recognition and network pharmacology
李鹏辉 1孙瑜 1冯小龙 1陶新如 1龚年春 1蔡媛 1彭艳梅1
作者信息
- 1. 湖南省中医药研究院,长沙 410006
- 折叠
摘要
目的:指纹图谱结合化学模式识别技术及网络药理学,分析预测不同产地野生石菖蒲(Acorus tatarinowii Schott)中潜在的差异质量标志物(quality marker,Q-marker).方法:采用HPLC法建立石菖蒲药材指纹图谱,确认共有峰并进行指认,通过主成分分析(principal component analysis,PCA)及正交偏最小二乘-判别分析(orthogonal partial least square-discriminant analysis,OPLS-DA),筛选引起产地差异的主要特征化学成分;再运用网络药理学构建"活性成分-靶点-通路网络"图,预测Q-marker.结果:建立了 4个产地18批石菖蒲药材指纹图谱,共有峰的选择显示不同产地石菖蒲药材的内在质量存在明显差异,PCA和OPLS-DA显示同一产地石菖蒲药材各自聚为一类,指认的3号峰(β-细辛醚)是引起产地差异的主要特征化学成分.网络药理学筛选出6个潜在Q-marker,结合Q-marker五要素原则,进一步明确β-细辛醚可作为石菖蒲的潜在Q-marker.结论:预测了 β-细辛醚可作为不同产地石菖蒲药材的差异Q-marker,为石菖蒲质控指标的选择提供思路和参考依据.
Abstract
Objective:Using fingerprint combined with chemical pattern recognition technology and network pharmacology to analyze and predict potential differential quality markers(Q-markers)in wild Acorus tatarinowii from different origins.Methods:Fingerprint of Acorus tatarinowii was established by HPLC,and common peaks were confirmed and identified.Through principal component analysis(PCA)and orthogonal partial least squares-discriminant analysis(OPLS-DA),the main characteristic chemical components that caused differences in origins were screened."Active ingredient-target-pathway network"was constructed by network pharmacology to predicted Q-markers.Results:Fingerprints of 18 batches Acorus tatarinowii from 4 origins were established.The selection of common peaks showed significant differences in the intrinsic quality of Acorus tatarinowii from different origins.PCA and OPLS-DA showed that Acorus tatarinowii from the same origin were grouped together,and the designated peak 3(β-asarone)was the main characteristic chemical component that caused differences in origins.Six potential Q-markers were identified through network pharmacology.Combined with the Five Element Principles of Q-markers,it was further clarified that β-asarone can be used as a potential Q-marker for Acorus tatarinowii.Conclusion:The research results analyzed and predicted β-asarone can be used as a differential Q-marker for different origins of Acorus tatarinowii,providing ideas and reference for the selection of quality control indicators for Acorus tatarinowii.
关键词
石菖蒲/指纹图谱/化学模式识别/网络药理学/差异质量标志物/β-细辛醚Key words
Acorus tatarinowii Schott/fingerprint/chemical pattern recognition/network pharmacology/differential quality marker/beta-asarone引用本文复制引用
基金项目
湖南省重点研发计划(2021SK2007)
湖南省自然科学基金科药联合基金(2021JJ80050)
湖南省自然科学基金科药联合基金(2022JJ80075)
湖南省中医药局重点一般项目(A2023005)
湖南省中医药局重点一般项目(2021098)
长沙市自然科学基金(kq2202359)
湖南省中医药研究院青年基金(202114)
芙蓉实验室科技攻关资助项目(2023SK2097)
出版年
2024
NETL
NSTL
万方数据