Dataset Information

An Integrated Strategy for Global Qualitative and Quantitative Profiling of Traditional Chinese Medicine Formulas: Baoyuan Decoction as a Case.

ABSTRACT: Clarification of the chemical composition of traditional Chinese medicine formulas (TCMFs) is a challenge due to the variety of structures and the complexity of plant matrices. Herein, an integrated strategy was developed by hyphenating ultra-performance liquid chromatography (UPLC), quadrupole time-of-flight (Q-TOF), hybrid triple quadrupole-linear ion trap mass spectrometry (Qtrap-MS), and the novel post-acquisition data processing software UNIFI to achieve automatic, rapid, accurate, and comprehensive qualitative and quantitative analysis of the chemical components in TCMFs. As a proof-of-concept, the chemical profiling of Baoyuan decoction (BYD), which is an ancient TCMF that is clinically used for the treatment of coronary heart disease that consists of Ginseng Radix et Rhizoma, Astragali Radix, Glycyrrhizae Radix et Rhizoma Praeparata Cum Melle, and Cinnamomi Cortex, was performed. As many as 236 compounds were plausibly or unambiguously identified, and 175 compounds were quantified or relatively quantified by the scheduled multiple reaction monitoring (sMRM) method. The findings demonstrate that the strategy integrating the rapidity of UNIFI software, the efficiency of UPLC, the accuracy of Q-TOF-MS, and the sensitivity and quantitation ability of Qtrap-MS provides a method for the efficient and comprehensive chemome characterization and quality control of complex TCMFs.

SUBMITTER: Ma X

PROVIDER: S-EPMC5141425 | biostudies-literature | 2016 Dec

REPOSITORIES: biostudies-literature

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An Integrated Strategy for Global Qualitative and Quantitative Profiling of Traditional Chinese Medicine Formulas: Baoyuan Decoction as a Case.

Ma Xiaoli X Guo Xiaoyu X Song Yuelin Y Qiao Lirui L Wang Wenguang W Zhao Mingbo M Tu Pengfei P Jiang Yong Y

Scientific reports 20161207

Clarification of the chemical composition of traditional Chinese medicine formulas (TCMFs) is a challenge due to the variety of structures and the complexity of plant matrices. Herein, an integrated strategy was developed by hyphenating ultra-performance liquid chromatography (UPLC), quadrupole time-of-flight (Q-TOF), hybrid triple quadrupole-linear ion trap mass spectrometry (Qtrap-MS), and the novel post-acquisition data processing software UNIFI to achieve automatic, rapid, accurate, and comp ...[more]

PMID: 27924825

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Project description:Quality marker (Q-marker) serves as an important driver for the standardization of quality control in traditional Chinese medicine (TCM) formulas. However, it is still challenging to discover comprehensive and representative Q-markers. This study aimed to identify Q-markers of Hugan tablet (HGT), a famous TCM formula with ideal clinical effects in liver diseases. Here, we proposed a funnel-type stepwise filtering strategy that integrated secondary metabolites characterization, characteristic chromatogram, quantitative analysis, literature mining, biotransformation rules and network analysis. Firstly, the strategy of "secondary metabolites-botanical drugs-TCM formula" was applied to comprehensively identify the secondary metabolites of HGT. Then, the secondary metabolites with specificity and measurability in each botanical drug were identified by HPLC characteristic chromatogram, biosynthesis pathway and quantitative analysis. Based on literature mining, the effectiveness of botanical metabolites that met the above conditions was evaluated. Furthermore, the metabolism of the above metabolites in vivo was studied to reveal their biotransformation forms, which were used for network analysis. At last, according to biotransformation rules of the prototype drugs in vivo, the secondary metabolites were traced and preliminarily chosen as Q-markers. As a result, 128 plant secondary metabolites were identified in HGT, and 11 specific plant secondary metabolites were screened out. Then, the content of specific plant secondary metabolites in 15 batches of HGT was determined, which confirmed their measurability. And the results of literature mining showed that eight secondary metabolites had therapeutic effects in treating liver disease at the in vivo level, and three secondary metabolites inhibited liver disease-related indicators at the in vitro level. After that, 26 compounds absorbed into the blood (11 specific plant metabolites and their 15 metabolites in vivo) were detected in rats. Moreover, 14 compounds, including prototype components and their metabolites, were selected as Q-marker candidates by the "TCM formula-botanical drugs-compounds-targets-pathways" network. Finally, 9 plant secondary metabolites were defined as comprehensive and representative Q-markers. Our study not only provides a scientific basis for the improvement and secondary development of the quality standard of HGT, but also proposes a reference method for discovering and identifying Q-markers of TCM preparations.

Project description:BackgroundTraditional Chinese medicine (TCM) formulas are combinations of Chinese herbal medicines. Knowledge of classic medicine formulas is the basis of TCM diagnosis and treatment and is the core of TCM inheritance. The large number and flexibility of medicine formulas make memorization difficult, and understanding their composition rules is even more difficult. The multifaceted and multidimensional properties of herbal medicines are important for understanding the formula; however, these are usually separated from the formula information. Furthermore, these data are presented as text and cannot be analyzed jointly and interactively.ObjectiveWe aimed to devise a visualization method for TCM formulas that shows the composition of medicine formulas and the multidimensional properties of herbal medicines involved and supports the comparison of medicine formulas.MethodsA TCM formula visualization method with multiple linked views is proposed and implemented as a web-based tool after close collaboration between visualization and TCM experts. The composition of medicine formulas is visualized in a formula view with a similarity-based layout supporting the comparison of compositing herbs; a shared herb view complements the formula view by showing all overlaps of pair-wise formulas; and a dimensionality-reduction plot of herbs enables the visualization of multidimensional herb properties. The usefulness of the tool was evaluated through a usability study with TCM experts.ResultsOur method was applied to 2 typical categories of medicine formulas, namely tonic formulas and heat-clearing formulas, which contain 20 and 26 formulas composed of 58 and 73 herbal medicines, respectively. Each herbal medicine has a 23-dimensional characterizing attribute. In the usability study, TCM experts explored the 2 data sets with our web-based tool and quickly gained insight into formulas and herbs of interest, as well as the overall features of the formula groups that are difficult to identify with the traditional text-based method. Moreover, feedback from the experts indicated the usefulness of the proposed method.ConclusionsOur TCM formula visualization method is able to visualize and compare complex medicine formulas and the multidimensional attributes of herbal medicines using a web-based tool. TCM experts gained insights into 2 typical medicine formula categories using our method. Overall, the new method is a promising first step toward new TCM formula education and analysis methodologies.

Project description:Background:Traditional Chinese medicine (TCM) encompasses numerous herbal formulas which play critical therapeutic roles through "multi-components, multi-targets and multi-pathways" mechanisms. Exploring the interaction among these mechanisms can certainly help to depict the core therapeutic function of herbal formulas. Xiaoyao decoction (XYD) is one of the most well-known traditional Chinese medicine formulas which has been widely applied to treat various diseases. In this study, taking XYD as an example, we proposed a network pharmacology-based method to identify the main therapeutic targets of this herbal concoctions. Methods:Chemical data of XYD were retrieved from the Traditional Chinese Medicine Systems Pharmacology Database (TCMSP), Traditional Chinese Medicines Integrated Database (TCMID) and Compound Reference Database (CRD) and screened oral bioavailability attributes from SwissADME using Veber's filter. Targets of sample chemicals were identified using the online tool similarity ensemble approach (SEA), and pathways were enriched using STRING database. On the basis of targets-pathways interactions from the enrichment, a "targets-pathways-targets" (TPT) network was constructed. In the TPT network, the importance of each target was calculated by the declining value of network efficiency, which represents the influential strength of a specific set-off target on the whole network. Network-based predictive results were statistically validated with existing experimental evidence. Results:The TPT network was comprised of 279 nodes and 6549 edges. The declining value of network efficiency of the sample targets was significantly correlated with their involvement frequency in existing studies of XYD using Spearman's test (p?<?0.001). The top 10% of candidate targets, such as AKT1, PIK3R1, NFKB1 and RELA, etc., were chosen as XYD's main therapeutic targets, which further show pharmacological functions synergistically through 11 main pathways. These pathways are responsible for endocrine, nutritional or metabolic diseases, neoplasms and diseases of the nervous system, etc. Conclusions:The network pharmacology-based approach in the present study shows promising potential for identifying the main therapeutic targets from TCM formulas. This study provides valuable information for TCM researchers and clinicians for better understanding the main therapeutic targets and therapeutic roles of herbal decoctions in clinical settings.

Dataset Information

An Integrated Strategy for Global Qualitative and Quantitative Profiling of Traditional Chinese Medicine Formulas: Baoyuan Decoction as a Case.

Publications

An Integrated Strategy for Global Qualitative and Quantitative Profiling of Traditional Chinese Medicine Formulas: Baoyuan Decoction as a Case.

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