An Integrated Approach to Identify the Q-Markers of Banxia-Houpo Decoction Based on Nontargeted Multicomponent Profiling, Network Pharmacology, and Chemometrics.
Long Wang, Weigang Wu, Guoxiang Li, Haiyang Chen, Yinyin Fan, Wei Chen, Guifang Zhou, Wenlong Li
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引用次数: 0
Abstract
Introduction: The inherent complexity of traditional Chinese medicine (TCM) poses significant challenges in directly correlating quality evaluation with clinical efficacy. Banxia-Houpo Decoction (BHD), a classical TCM formula, has demonstrated efficacy in treating globus hystericus. However, the intricate composition of BHD, which contains both volatile and non-volatile active components, complicates efforts to ensure its consistent quality and clinical effectiveness.
Objective: The aim of this study was to introduce an integrated approach that combines non-targeted multicomponent analysis, network pharmacology, and multivariate chemometrics to identify quality markers for the effective quality control of BHD.
Materials and methods: First, a nontargeted high-definition MSE method based on ultraperformance liquid chromatography-quadrupole time-of-flight-mass spectrometry (UHPLC-QTOF-MS) was developed for the comprehensive multi-component characterization of BHD. Next, the quality markers of nonvolatile compounds in BHD were identified through network pharmacology analysis. Subsequently, volatile organic compounds (VOCs) in BHD samples were analyzed via headspace solid-phase microextraction-gas chromatography-mass spectrometry (HS-SPME-GC-MS) and headspace gas chromatography-ion mobility spectrometry (HS-GC-IMS). Finally, the orthogonal partial least squares discriminant analysis (OPLS-DA) model was applied to screen for potential markers.
Results: Based on in-house library-driven automated peak annotation and comparison with 25 reference compounds, 128 components were identified for the first time. Additionally, honokiol, magnolol, magnoflorine, 6-gingerol, rosmarinic acid, and adenosine were preliminarily identified as potential quality markers for BHD through network pharmacology analysis. By employing two complementary techniques, HS-SPME-GC-MS and HS-GC-IMS, a total of 145 volatile compounds was identified in the BHD samples. Four potential differential VOCs in the BHD samples were further identified based on the variable importance in projection (VIP ≥ 1.5) using HS-GC-IMS combined with chemometric analysis.
Conclusion: In conclusion, this study not only contributes to establishing quality standards for BHD but also offers new insights into quality assessment and identification in the development of classical formulations enriched with volatile components.
导言：传统中药本身的复杂性给直接将质量评价与临床疗效联系起来带来了巨大挑战。半夏厚朴汤（Banxia-Houpo Decoction，BHD）是一种经典的中药配方，对治疗宫寒有显著疗效。然而，由于半夏厚朴煎剂成分复杂，含有挥发性和非挥发性有效成分，因此难以确保其质量和临床疗效的一致性：本研究旨在引入一种综合方法，将非靶向多成分分析、网络药理学和多元化学计量学相结合，以确定质量标记，从而有效控制 BHD 的质量：首先，开发了一种基于超高效液相色谱-四极杆飞行时间质谱（UHPLC-QTOF-MS）的非靶向高清 MSE 方法，用于 BHD 的多组分综合表征。接着，通过网络药理学分析确定了 BHD 中非挥发性化合物的质量标记。随后，通过顶空固相微萃取-气相色谱-质谱法（HS-SPME-GC-MS）和顶空气相色谱-离子迁移谱法（HS-GC-IMS）分析了 BHD 样品中的挥发性有机化合物（VOCs）。最后，应用正交偏最小二乘判别分析（OPLS-DA）模型筛选潜在的标记物：结果：根据内部库驱动的自动峰注释以及与 25 种参考化合物的比较，首次鉴定出 128 种成分。此外，通过网络药理学分析，还初步确定了霍诺可醇、木兰醇、木兰花碱、6-姜辣素、迷迭香酸和腺苷为潜在的 BHD 质量标记物。通过采用 HS-SPME-GC-MS 和 HS-GC-IMS 两种互补技术，共鉴定出 145 种挥发性化合物。利用 HS-GC-IMS 并结合化学计量分析，根据预测变量的重要性（VIP ≥ 1.5），进一步确定了 BHD 样品中四种潜在的差异挥发性有机化合物：总之，这项研究不仅有助于制定 BHD 的质量标准，还为富含挥发性成分的经典配方的质量评估和鉴定提供了新的见解。
期刊介绍：
Phytochemical Analysis is devoted to the publication of original articles concerning the development, improvement, validation and/or extension of application of analytical methodology in the plant sciences. The spectrum of coverage is broad, encompassing methods and techniques relevant to the detection (including bio-screening), extraction, separation, purification, identification and quantification of compounds in plant biochemistry, plant cellular and molecular biology, plant biotechnology, the food sciences, agriculture and horticulture. The Journal publishes papers describing significant novelty in the analysis of whole plants (including algae), plant cells, tissues and organs, plant-derived extracts and plant products (including those which have been partially or completely refined for use in the food, agrochemical, pharmaceutical and related industries). All forms of physical, chemical, biochemical, spectroscopic, radiometric, electrometric, chromatographic, metabolomic and chemometric investigations of plant products (monomeric species as well as polymeric molecules such as nucleic acids, proteins, lipids and carbohydrates) are included within the remit of the Journal. Papers dealing with novel methods relating to areas such as data handling/ data mining in plant sciences will also be welcomed.
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