Xiao Jianzhong Granules (XJZG), a well-known traditional prescription with protective effects on the gastric mucosa, as documented in the Treatise on Typhoid and Miscellaneous Diseases. Clinical studies have proven that XJZG exhibits significant anti-colitis properties and effectively alleviates duodenal ulcers. However, despite its clinical popularity, comprehensive studies on its chemical composition and in vivo metabolism remain limited. In the present study, gas chromatography coupled with mass spectrometry (GC-MS) and ultra-high-performance liquid chromatography coupled with Q-Exactive Orbitrap mass spectrometry (UHPLC Q-Exactive Orbitrap MS) were used to analyze the chemical composition of XJZG, while it is in vivo metabolic profile was further assessed with UHPLC Q-Exactive Orbitrap MS. Additionally, ultra-high-performance liquid chromatography coupled with triple quadrupole mass spectrometry (UHPLC-MS/MS) was utilized to quantify its primary components. As a result, a total of 51 volatiles were characterized by GC-MS, and 139 compounds were characterized by UHPLC Q-Exactive Orbitrap MS in vitro. In addition, 51 prototype components and 133 metabolites were characterized in vivo. Notably, 5 new compounds were discovered in this process. The main metabolic reactions included oxidation, reduction, hydrolysis, glucuronidation, and sulfate esterification. In quantitative analysis, 17 components were determined and successfully applied for detection by UPLC-MS/MS in multiple reaction monitoring mode. The quantitative methods were validated and met the requirements. Through multivariate statistical analysis, 6 components were selected as potential quality markers for XJZG based on PCA and OPLS-DA. Additionally, our study provides supplementary chemical evidence to further elucidate the material basis of XJZG.

01 Aug 2025·Talanta

Intelligent characterization multi-components in Yangxinshi tablet by online comprehensive two-dimensional liquid chromatography-quadrupole time-of-flight mass spectrometry combined with deep learning-assisted mass defect filtering classification and multidimensional data annotation strategy

Article

Author: Du, Kunze ; Li, Jin ; Chen, Shujing ; Chang, Yanxu ; Zhang, Lili ; Wei, Wei ; Wen, Jiake ; Wang, Xiaoyan ; Xu, Jixiang

A comprehensive characterization strategy for the intelligent analysis of multiple chemical components in Yangxinshi Tablet (YXST) was established. The strategy developed the deep learning-assisted mass defect filtering intelligent classification, preferred ions capture list and active exclusion (DLA-MDF-PIL-AE) data acquisition mode by online comprehensive two-dimensional liquid chromatography coupled with quadrupole time-of-flight mass spectrometry (2DLC-Q-TOF-MS/MS). Firstly, the online 2DLC-Q-TOF-MS/MS system was constructed and the orthogonality was evaluated. Secondly, the user interface for deep learning-assisted MDF intelligent classification technology was developed and applied to compounds classification to generate preferred ion capture lists of various types compounds. Finally, molecular networking (MN), associated neutral loss (NL) fragments, and characteristic diagnosis ion (CDI) were utilized for the automatic and manual annotation of compounds, respectively. As a result, a total of 228 compounds including 80 flavanoids, 52 alkaloids, 36 phenolic acids, 15 terpenoids, 17 saponins and 28 others were preliminary identified from YXST and source attribution was assigned to them. Furthermore, 39 compounds were simultaneously quantified by ultra-high performance liquid chromatography coupled with triple quadrupole mass spectrometry (UHPLC-MS/MS) method. Conclusively, the proposed integrated strategy proved to be a powerful method for characterizing multiple components in complex natural products.

01 Aug 2025·Journal of Pharmaceutical and Biomedical Analysis

An efficient approach to probe bioactive components of herbal patches by 2D-carbon microfiber fractionation and multi-chamber membrane separation electrophoresis: Spatholobus suberectus Dunn as a case

Article

Author: Liu, Huwei ; Qiu, Yu ; Cui, Haiyan ; Cui, Meiyu ; Nardiello, Donatella ; Liu, Yonglong ; Shao, Miao ; Yang, Lei ; Shang, Hai-Bo ; Quinto, Maurizio ; Li, Donghao ; Zhu, Yuwei

Herbal patches are widely used in clinics for their good curative effects. However, due to the complexity of plant matrices and the extremely low content of transdermal components, the individuation of their effective bioactive compounds represents a challenge: there is then a great need for an efficient method to reveal the bioactive ingredients of herbal patches. In this work, a wide-screening approach is proposed to an individuation of transdermal bioactive components in herbal patches obtained by Spatholobus suberectus Dunn (S. suberectus). Using a two-dimensional microscale carbon fiber/active carbon fiber system combined with a quadrupole time-of-flight high-resolution mass spectrometry (2DµCFs-QTOF-HRMS), a rapid and comprehensive analysis, lasting only 5 min, allowed the identification of 45 distinct polar components within S. suberectus extracts. Among these, 30 components exhibited a transdermal penetration estimated at values higher than 10 %. The key target, predicted by bioinformatics, was prostaglandin-endoperoxide synthase 2 (PTGS2). From the transdermal components of S. suberectus, four potential inhibitors of PTGS2 (protocatechuic acid, isoliquiritigenin, medicarpin, and catechin) were screened by multi-chamber membrane separation electrophoresis (MCMSE). The presence of binding pockets and action sites for medicarpin, isoliquiritigenin, and catechin determines higher binding energy towards PTGS2, with lower IC₅₀ values (12.27, 9.08, and 41.68 μM, respectively). The high-throughput and high-sensitivity analysis by 2DµCFs-QTOF-HRMS, combined with a high-accuracy screening of MCMSE, provides strong technical support for the discovery of trace transdermal bioactive components of herbal patches. The integration of the two technologies could accelerate the study of action mechanisms, quality control, and product improvement of herbal patches.

100 Deals associated with Isoliquiritigenin

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Indication	Highest Phase	Country/Location	Organization	Date
Breast Cancer	Preclinical	South Korea	Yonsei University	15 Apr 2006
Prostatic Cancer	Preclinical	South Korea	Hallym University	01 May 2005
Diabetes Complications	Discovery	Japan	Tsumura & Co.	-
Neoplasms	Discovery	Japan	Tsumura & Co.	-

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