Rapid identification and determination of chemical components of huai yam based on UPLC-Q-Exactive-MS and fragmentation patterns.

Huai Yam (Dioscoreae Rhizoma) contains many active ingredients such as flavonoids, saponins, and amino acids. In this study, an efficient method for the classification and rapid identification of yam components was established based on UPLC-Q-Exactive-MS and data post-processing techniques. First, the mass spectrometry information including the characteristic fragmentations (CFs) and neutral losses (NLs) of yam reported in the literature were summarised and a database of compounds was established. Then, the mass spectrometry data detected by the yam sample are compared with those described in database for rapid identification of target compounds. Finally, 60 compounds were identified, including 18 flavones, 2 saponins, 10 amino acids, 7 organic acids, 3 carbohydrates, 8 fatty acids and 12 others. A new strategy for identifying target constituents based on CFs and NLs was successfully established, laying the foundation for further research on yam and promoting the development of composition analysis of Traditional Chinese Medicine (TCM).

Studies of Mycotoxins in Medicinal Plants Conducted Worldwide over the Last Decade: A Systematic Review, Meta-Analysis, and Exposure Risk Assessment.

BACKGROUND: Mycotoxins have been reported to be present in medicinal plants. With the growing usage of medicinal plants, contamination of mycotoxins has emerged as one of the biggest threats to global food hygiene and ecological environment, posing a severe threat to human health. PURPOSE: This study aimed to determine the mycotoxin prevalence and levels in medicinal plants and conduct a risk assessment by conducting a systematic review and meta-analysis. METHODS: A thorough search on Web of Science and PubMed was conducted for the last decade, resulting in 54 studies (meeting the inclusion criteria) with 2829 data items that were included in the meta-analysis. RESULTS: The combined prevalence of mycotoxins in medicinal plants was 1.7% (95% confidence interval, CI = 1.1% - 2.4%), with a mean mycotoxin concentration in medicinal plants of 3.551 µg/kg (95% CI = 3.461 - 3.641 µg/kg). Risk assessment results indicated that aflatoxins and ochratoxin A found in several medicinal plants posed a health risk to humans; additionally, emerging enniatins exhibited possible health risks. CONCLUSION: Therefore, the study underlines the need for establishing stringent control measures to reduce the severity of mycotoxin contamination in medicinal plants.

Honokiol targeting ankyrin repeat domain of TRPV4 ameliorates endothelial permeability in mice inflammatory bowel disease induced by DSS.

ETHNOPHARMACOLOGICAL RELEVANCE: As a classic traditional Chinese medicine, Magnolia officinalis (M. officinalis) is widely used in digestive diseases. It has rich gastrointestinal activity including inflammatory bowel disease (IBD) treatment, but the mechanism is not clear. AIM OF THE STUDY: In recent years, there has been a growing interest in investigating the regulatory effects of herbal compounds on transient receptor potential (TRP) channel proteins. Transient receptor potential vanilloid 4 (TRPV4), a subtype involved in endothelial permeability regulation, was discussed as the target of M. officinalis in the treatment of IBD in the study. Based on the targeting effect of TRPV4, this study investigated the active ingredients and mechanism of M. officinalis extract in treating IBD. MATERIALS AND METHODS: To reveal the connection between the active ingredients in M. officinalis and TRPV4, a bioactivity-guided high performance liquid chromatography system coupled with mass spectrometry identification was utilized to screen for TRPV4 antagonists. TRPV4 siRNA knockdown experiment was employed to validate the significance of TRPV4 as a crucial target in regulating endothelial permeability by honokiol (HON). The interaction of the active ingredient representing HON with TRPV4 was confirmed by molecular docking, fluorescence-based thermal shift and live cell calcium imaging experiments. The potential binding sites and inhibitory mechanisms of HON in TRPV4 were analyzed by molecular dynamics simulation and microscale thermophoresis. The therapeutic effect of HON based on TRPV4 was discussed in DSS-IBD mice. RESULTS: Our finding elucidated that the inhibitory activity of M. officinalis against TRPV4 is primarily attributed to HON analogues. The knockdown of TRPV4 expression significantly impaired the calcium regulation and permeability protection in endothelial cells. The mechanism study revealed that HON specifically targets the Q239 residue located in the ankyrin repeat domain of TRPV4, and competitively inhibits channel opening with adenosine triphosphate (ATP) binding. The immunofluorescence assay demonstrated that the administration of HON enhances the expression and location of VE-Cadherin to protect the endothelial barrier and attenuates immune cell infiltration. CONCLUSIONS: The finding suggested that HON alleviates IBD by improving endothelial permeability through TRPV4. The discovery provides valuable insights into the potential therapeutic strategy of active natural products for alleviating IBD.

Exploring quality evaluation markers of Fructus Psoraleae based on chemometric analysis integrated with network pharmacology.

INTRODUCTION: Fructus Psoraleae (FP) is a well-known traditional Chinese medicine for the treatment of osteoporosis. However, major quality differences were witnessed owing to its various origins, thus influencing its safety and efficacy. OBJECTIVES: The study aimed to evaluate the quality of FP from different origins and predict its quality evaluation markers. METHODS: Ultra-high-performance liquid chromatography coupled with quadrupole time-of-flight tandem mass spectrometry was employed for tentative characterisation of the constituents in 10 batches of FP, followed by the utilisation of multivariate statistical analysis methods including principal component analysis and orthogonal partial least squares discriminant analysis for quality evaluation. Network pharmacology approaches were utilised to explore the underlying mechanism of the screened chemotaxonomic markers in treating osteoporosis. RESULTS: Forty-one components in FP including, chalcones, coumarins, coumestans, flavonoids, iso-flavonoids, and phenolics, were characterised based on their fragmentation pathways. Ten batches of FP were basically divided into three categories, and eight chemotaxonomic markers including isopsoralen, calamenene, bakuchiol, psoralen, bavachinin, isoneobavaisoflavone, corylifol C, and neobavaisoflavone were screened. Network pharmacology revealed that the chemotaxonomic markers can act on targets such as AKT1, HSP90AA1, and EGFR and possess effects mainly through glycolysis and wnt/ß-catenin signalling to alleviate osteoporosis. Molecular docking and molecular dynamic simulation confirmed the good binding affinity and stability between proteins and selected markers. So, eight chemotaxonomic markers were all preferentially recommended as quality evaluation markers. CONCLUSION: The study not only provides a reference for the improvement of quality control of FP but also offers a theoretical basis for its further in-depth research in osteoporosis.

Systematic characterization of the chemical constituents in vitro and in vivo of Qianghuo by UPLC-Q-TOF-MS/MS.

The Chinese herb Qianghuo is an antiphlogistic herb with many effects and complex components. In this study, the chemical composition of Qianghuo and its components in rat plasma after oral administration were investigated using ultra-high-performance liquid chromatography coupled with quadrupole-time-of-flight tandem mass spectrometry (UPLC-Q-TOF-MS/MS). The extracts, blank plasma, and plasma containing the drug were analyzed by mass spectrometry, and data collected in both positive and negative ion modes were analyzed using Masslynx software, and the structures were confirmed by combining the compound fragment ions and mass spectrometry cleavage pathways. A total of 62 in vitro chemical components were identified, including 27 coumarins, 18 organic acids, 5 amino acids, 5 glycosides, 2 flavonoids, 4 nucleotides, and 1 ester, which were summarized from the obtained compounds in terms of their possible cleavage patterns. Among the identified 31 compounds in rat plasma, 21 were prototypes, mostly coumarins, organic acids, and flavonoids, and 10 were metabolites, which were mainly generated via hydroxylation and methylation pathways. Based on these, this study provides a theoretical foundation for quality control and basic research on Qianghuo medicinal substances.

Near-infrared-responsive GE11-CuS@Gal nanoparticles as an intelligent drug release system for targeting therapy against oral squamous cell carcinoma.

Galangin (Gal) is a natural plant flavonoid. More and more evidence shows that Gal can achieve anti-tumor effects by regulating various mechanisms. However, its poor water solubility, low bioavailability, and insufficient lesion targeting limit its clinical application. To overcome these shortcomings, we designed and developed a mesoporous nanosystem (GE11-CuS) that actively located the target area and photo-controlled drug release, which promoted the rapid accumulation of drugs in tumor tissues under NIR irradiation, thus achieving positive effects against cancer. In this study, we explored the application of the Gal-loaded nanometer system (GE11-CuS@Gal) in the treatment of oral squamous cell carcinoma (OSCC) both in vitro and in vivo. The results exhibited that GE11-CuS@Gal had excellent targeting ability and could accumulate efficiently in tumor cells (HSC-3). Meanwhile, the temperature of GE11-CuS@Gal increasing rapidly under NIR illumination damaged the integrity of the carrier and allowed Gal molecules to escape from the pores of the nanoparticles. When the accumulation of Gal in the nidus reached a certain level, the intracellular ROS level could be significantly increased and the antioxidative stress pathway mediated by Nrf2/OH-1 was effectively blocked, to inhibit the growth and migration of tumors. In conclusion, the GE11-CuS improved the antitumor activity of Gal in the body, which laid a foundation for the treatment of OSCC with traditional Chinese medicine ingredients.

Rapid classification and identification of chemical constituents in Leonurus japonicus Houtt based on UPLC-Q-Orbitrap-MS combined with data post-processing techniques.

Leonurus japonicus Houtt (LJH) is a bulk medicinal material commonly used in clinical practice, but its complex constituents have not been completely understood, posing challenges to pharmacology, pharmacokinetic research, and scientific and rational drug use. As a result, it is critical to develop an efficient and accurate method for classifying and identifying the chemical composition of LJH. In this study, ultra-performance liquid chromatography-quadrupole electrostatic field-orbital trap high resolution mass spectrometry (UPLC-Q-Orbitrap-MS) was successfully established, along with two data post-processing techniques, characteristic fragmentations (CFs) and neutral losses (NLs), to quickly classify and identify the chemical constituents in LJH. As a result, 44 constituents of LJH were identified, including four alkaloids, 20 flavonoids, two phenylpropanoids, 17 organic acids, and one amino acid. The method in this paper enables classification and identification of chemical compositions rapidly, providing a scientific foundation for further research on the effective and toxic substances of LJH.

Analysis of chemical components of Jianwei Xiaoshi Tablets based on UPLC-Q-Orbitrap-MS technology.

As a compound preparation of traditional Chinese medicine, Jianwei Xiaoshi Tablets (JXT) is made from five Chinese herbs: Taizishen (Pseudostellariae Radix), Chenpi (Citri Reticulatae Pericarpium), Shanyao (Dioscoreae Rhizoma), Maiya (Hordei Fructus Germinatus) and Shanzha (Crataegi Fructus). It is mainly used to treat dyspepsia. However, the chemical composition of JXT is complex and unclear. In this study, ultra performance liquid chromatography-quadrupole-orbitrap-mass spectrometry and data post-processing technologies were used to analyse the samples of JXT. Firstly, the mass spectrometric information of the main components of five traditional Chinese herbs in JXT was summarised and a compound database was established. Then, the mass spectrometric data detected by the prepared samples was compared with the database. Finally, 93 chemical components were successfully identified, including 6 amino acids, 34 flavonoids, 18 alkaloids, 15 organic acids, 9 cyclic peptides and 11 other components, and the rapid classification and identification of chemical components of JXT were realised.

Lipidomics reveals the lipid metabolism disorders in Fructus Psoraleae-induced hepatotoxicity in rats with kidney-yin deficiency syndrome.

Fructus Psoraleae (FP), one of the important traditional Chinese medicines, is widely used in clinic and has been reported to be hepatotoxic. However, there is no report on the mechanism of FP-induced hepatotoxicity based on the theory of You Gu Wu Yun. In this study, plasma samples of rats with different kidney deficiency syndromes were investigated using a lipidomics approach based on UPLC/Q-TOF-MS technique. Firstly, multivariate statistical analysis, VIP value test, statistical test and other methods were used to find the lipid metabolites in the two syndrome model groups that were different from the normal group. The screening of differential lipid metabolites revealed that there were 12 biomarkers between the blank group and the kidney-yang deficiency model group as well as 16 differential metabolites between the kidney-yin deficiency model group, and finally a total of 17 relevant endogenous metabolites were identified, which could be used as differential lipid metabolites to distinguish between kidney-yin deficiency and kidney-yang deficiency evidence. Secondly, the relative content changes of metabolites in rats after administration of FP decoction were further compared to find the substances associated with toxicity after administration, and the diagnostic ability of the identified biomarkers was evaluated using a receiver operating characteristic curve (ROC). Results a total of 14 potential differential lipid metabolites, including LysoPC(20:0/0:0) and LysoPC(16:0/0:0), which may be related to hepatotoxicity in rats with kidney-yin deficiency syndrome were further screened, namely, the potential active lipid metabolites related to hepatotoxicity in rats induced by FP. Finally, cluster analysis, MetPA analysis and KEGG database were used to analyze metabolic pathways. It was discovered that the metabolism of glycerophospholipid and sphingolipid may be strongly related to the mechanism of hepatotoxicity brought on by FP. Overall, we described the lipidomics changes in rats treated with FP decoction and screened out 14 lipid metabolites related to hepatotoxicity in rats with kidney-yin deficiency, which served as a foundation for the theory of "syndrome differentiation and treatment" in traditional Chinese medicine and a guide for further investigation into the subsequent mechanism.

Rapid identification of chemical compositions of three species of Schisandra chinensis by ultra-high-performance liquid chromatography quadrupole-orbitrap-mass spectrometry.

Schisandra chinensis is a traditional Chinese medicine, which has played an important role in the field of medicine and food. In this study, ultra-high-performance liquid chromatography quadrupole-orbitrap-mass spectrometry was used to rapidly classify and identify the chemical compositions. Note that 32, 28, and 30 kinds of compounds were successfully identified from northern Schisandra chinensis, vinegar-processed Schisandra chinensis, and wine-processed Schisandra chinensis, respectively. The cleavage patterns of various components including lignans, organic acids, flavonoids, and terpenoids were summarized, and the effects of different processing methods on Schisandra chinensis were analyzed through chemical composition. This method realized the rapid classification and identification of raw Schisandra chinensis and two different processed products, and provided references for improving the traditional processing methods, strengthening quality control, and ensuring safe clinical application.