Unraveling the mystery of efficacy in Chinese medicine formula: New approaches and technologies for research on pharmacodynamic substances

Simiao pill is one of the most commonly used prescriptions in traditional Chinese medicine for the treatment of hyperuricemia and gout. However, methods based on more accurate and comprehensive qualitative and quantitative analyses of the active ingredients are not yet perfect due to limited methodology. This not only hinders the elucidation of the pharmacological mechanism of Simiao pill, but also its comprehensive clinical development and utilization. In this study, we employed ultra‐high‐performance liquid chromatography‐Q Exactive Orbitrap‐mass spectrometry technology to perform rapid analysis and identification of the chemical constituents in Simiao pill. A total of 101 chemical components were identified, including 26 alkaloids, 15 terpenoids, 11 flavonoids, eight steroids, six fatty acids, five limonoids, four saponins, five phenylpropanoids, and 21 other compounds. In addition, we established a new method by high‐throughput ultra‐high‐performance liquid chromatography‐Q Exactive Orbitrap‐mass spectrometry combined with ultra‐high‐performance liquid chromatography‐triple quadrupole‐tandem mass spectrometry technology for quantification of 14 main active ingredients, such as adenosine (1), phellodendrine (2), mangnoflorine (3), β‐ecdysterone (4), 25R‐inokosterone (5), 25S‐inokosterone (6), jatrorrhizine (7), palmatine (8), chikusetsu saponin IVa (9), limonin (10), atractylenolide III (11), atractylenolide I (12), obacunone (13), and atractylenolide II (14) in Simiao pill. This work laid a foundation for further analysis and quality control of effective components in Simiao pill.

Section: Quantitative Working Standard Solutions Preparationmentioning

confidence: 99%

“…Because the content of the components in SMP exhibit a considerable rang of difference, the traditional detection methods cannot detect multiple active components in different level at the same time. The UHPLC-QqQ-MS/MS can address this issue with its high sensitivity, excellent selectivity, and a wide dynamic range [13][14][15].…”

Section: Introductionmentioning

confidence: 99%

Chemical profiling of Simiao pill and quantification of main effective constituents in it by ultra‐high‐performance liquid chromatography coupled with Q Exactive Orbitrap and triple quadrupole mass spectrometry

Yang,

Sun,

Wei

et al. 2024

“…Compound formulas consisting of two or more drugs are the most common form of TCM in clinical settings [2]. Synergistic and antagonistic effects are known to occur among the drugs in compound formulas, which can result in a medicine with stronger curative effects or lower toxicity, than the individual drugs [3]. Quality control ensures the efficacy and safety of TCM in clinical use, and elucidating the chemical composition is often a prerequisite before researching the pharmacology and establishing the quality standards.…”

Section: Introductionmentioning

confidence: 99%

An efficient approach addressing the chemical complexity of Jiawei Fangji Huangqi decoction by integrating ultra‐high‐performance liquid chromatography/ion mobility‐quadrupole time‐of‐flight mass spectrometry and intelligent data processing workflows

Jiang

Zhao

Zou

et al. 2023

Self Cite

A challenge in the quality control of traditional Chinese medicine is the systematic multicomponent characterization of the compound formulae. Jiawei Fangji Huangqi, a modified form of Fangji Huangqi, is a prescription comprising seven herbal medicines. To address the chemical complexity of the Jiawei Fangji Huangqi decoction, we integrated ion mobility‐quadrupole time‐of‐flight high‐definition MSE coupled to ultra‐high‐performance liquid chromatography and intelligent data processing workflows available in the UNIFI software package. Good chromatographic separation was achieved on CORTECS UPLC T3 column within 52 min, and high‐accuracy MS2 data were acquired using high‐definition MSE in the negative and positive modes. A chemical library of 1250 compounds was created and incorporated into the UNIFI software to enable automatic peak annotation of the high‐definition MSE data. We identified or tentatively characterize 430 compounds in the Jiawei Fangji Huangqi decoction. The potential superiority of high‐definition MSE over conventional MS data acquisition approaches was revealed in its spectral quality (MS2), differentiation of isomers, separation of coeluting compounds, and target mass coverage. The multiple components of the Jiawei Fangji Huangqi decoction were elucidated, offering insight into its improved pharmacological action compared with that of the Fangji Huangqi formula.

“…However, there is no quality-grade research. Based on TCMRD [12,13] and network pharmacology [14,15] of TCM, we propose a relatively accurate evaluation system by combining TCMRD with network pharmacology, which is a recognized tool for confirming functional components related to efficacy. The main process is to prepare TCMRD, establish chemical evaluation methods, conduct network pharmacological analysis on the selected index components, determine the target-focused compounds, and carry out a more comprehensive quality evaluation.…”

Section: Introductionmentioning

confidence: 99%

Quality grade evaluation of Nvjin Pills based on traditional Chinese medicine reference drug and network pharmacology of target‐focused compounds

Lin,

Liu,

Zhang

et al. 2023

To improve the effectiveness of marketed drugs related to active ingredients, it is necessary to designate a more unified quality evaluation standard. Taking Nvjin Pills as an example, this study reported the development of a novel principle of analysis in traditional Chinese medicine. The core of the experiment is to prepare three batches of traditional Chinese medicine reference drugs by high‐quality Chinese materia medica. The active ingredients identified in the herbal formula including glycyrrhizic acid, cinnamaldehyde, paeonol, baicalin, hesperidin, paeoniflorin, and ferulic acid were analyzed in traditional Chinese medicine reference drugs by the high‐performance liquid chromatography method combined with wavelength switching. The simple prediction results of network pharmacological analysis verified the feasibility and reliability of the established quantitative analysis method for seven target‐focused compounds in Nvjin Pills, which were recommended as candidate indicators for quality evaluation ultimately. Using the seven target‐focused compounds as the scientific ruler, quality grade specifications of Nvjin Pills were proposed by comprehensive analysis. Accordingly, 16, 47, and 13 batches of samples were primarily graded as first grade, second grade, and unqualified grade, respectively. This study will provide a chemical basis for quality control of Nvjin Pills, which is necessary for the production process of pharmaceutical development.