Search

Qingdai (QD), derived from various plant sources, is commonly used in traditional Chinese medicine for ulcerative colitis (UC) treatment. However, the clinical efficacy and mechanisms of orally administered QD remain unclear. This study aims to evaluate QD's efficacy in UC treatment and uncover its active components and mechanisms. A randomized controlled trial compared QD to Adisa, followed by UPLC-Q-TOF/MS and network pharmacology analyses to identify QD's core components and targets. In vivo experiments on a UC mouse model explored QD's impact on the AHR-Th17/Treg pathway using PCR, WB, ELISA, and flow cytometry. Results showed QD's efficacy in UC treatment, with mucosal healing and remission comparable to Adisa. UPLC-Q-TOF/MS identified 16 core components in mouse colon tissue, with network pharmacology revealing 67 targets, potentially involving the IL-17 signaling pathway and Th17 cell differentiation. QD and its components up-regulated AHR, CYP1A1, and Foxp3, while down-regulating RORγt. Additionally, QD modulated pro-inflammatory (IL-6, IL-17 A) and anti-inflammatory (IL-10, TGF-β1) factors, and Treg/Th17 cell ratios in LPMC. Oral QD administration effectively promoted mucosal healing and improved UC symptoms, potentially through AHR-Th17/Treg pathway regulation. [ABSTRACT FROM AUTHOR]

Based on the effectiveness, measurability, and traceability of the quality marker (Q‐marker) theory of traditional Chinese medicine, the Q‐marker of Lycii Cortex (LC) was preliminarily predicted and analyzed. A UPLC–Q‐TOF‐MS qualitative analysis method for LC samples was established. A total of 44 LC chemical components, 16 plasma prototype components, 25 urine prototype components, and 27 fecal prototype components were identified. At the same time, the "component–target–disease" network diagram was constructed by network pharmacology to predict the potential active components of LC. A UPLC–MS/MS quantitative analysis method was established to determine the contents of 11 components such as kukoamine A in 35 batches of LC from seven producing areas. Principal component analysis, orthogonal partial least squares discriminant analysis, and other mathematical analysis methods were used to screen the differential components. Based on the comprehensive consideration of the Q‐marker traceability, transitivity, specificity, effectiveness, and measurability, kukoamine A and kukoamine B were preliminarily predicted as LC potential Q‐markers, and the high‐quality producing area was determined to be Chengcheng County, Weinan City, Shaanxi Province. The prediction analysis of the LC Q‐marker provides a reference for the comprehensive control of the quality of LC medicinal materials and also lays a foundation for the research and exploration of the substance basis and mechanism of action of LC. [ABSTRACT FROM AUTHOR]

Scrophulariae Radix (SR), the dried root of Scrophularia ningpoensis Hemsl (S. ningpoensis), has been extensively used as traditional Chinese medicine for thousands of years. However, since the mid-20th century, the traditional processing technology of S. ningpoensis has been interrupted. Therefore, ultra-high performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry technology, together with a Global Natural Product Social Molecular Networking (GNPS) method, was applied to comprehensively analyze the characteristic changes and mutual transformation of chemical constituents in the differently processed roots of S. ningpoensis, as well as to scientifically elucidate the processing mechanism of differently processed SR. As a result, a total of 149 components were identified. Notably, with the help of the GNPS data platform and MS2 fragment ions, the possible structures of four new compounds (47, 48, 50, and 73) were deduced in differently processed SR samples, in which 47, 48, and 50 are iridoid glycosides, and 73 is a phenylpropanoid glycoside. Five cyclopeptides (78, 86, 97, 99, and 104) derived from leucine (isoleucine) were identified in SR for the first time. The heatmaps analysis results indicated that leucine or isoleucine may be converted to cyclopeptides under the prolonged high-temperature conditions. Moreover, it is found that short-time steaming can effectively prevent the degradation of glycosides by inactivating enzymes. This study provides a new and efficient technical strategy for systematically identifying the chemical components, rapidly discovering the components, and preliminarily clarifying the processing mechanism of S. ningpoensis, as well as also providing a scientific basis for the improvement of the quality standards and field processing of S. ningpoensis. [ABSTRACT FROM AUTHOR]

Lonicera japonica Thunb. and Lonicera hypoglauca are famous Chinese medicines used for hyperglycemia; however, the specific compounds that contributed to the hypoglycemic activity and mechanism are still unknown. In this study, the antidiabetic activity of L. japonica buds and L. hypoglauca buds, roots, stems, and leaves extracts was primarily evaluated, and the L. japonica buds and L. hypoglauca buds, roots, and stems extracts displayed significant hypoglycemic activity, especially for the buds of L. hypoglauca. A total of 72 high-level compounds, including 9 iridoid glycosides, 12 flavonoids, 34 organic acids, and 17 saponins, were identified by ultra-performance liquid chromatography/quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF-MS) combined with the fragmentation pathways of standards from different parts of L. japonica and L. hypoglauca extracts. Among them, 19 metabolites, including 13 saponins, were reported for the first time from both medicines. Seven high-content compounds identified from L. hypoglauca buds extract were further evaluated for hypoglycemic activity. The result indicated that neochlorogenic acid, chlorogenic acid, isochlorogenic acid A, isochlorogenic acid B, and isochlorogenic acid C displayed significant antidiabetic activity, especially for isochlorogenic acid A and isochlorogenic acid C, which demonstrated that the five chlorogenic-acid-type compounds were the active ingredients of hypoglycemic activity for L. japonica and L. hypoglauca. The potential mechanism of hypoglycemic activity for isochlorogenic acid A and isochlorogenic acid C was inhibiting the intestinal α-glucosidase activity to block the supply of glucose. This study was the first to clarify the hypoglycemic active ingredients and potential mechanism of L. japonica and L. hypoglauca, providing new insights for the comprehensive utilization of both resources and the development of hypoglycemic drugs. [ABSTRACT FROM AUTHOR]

Euphorbiae pekinensis Radix (EPR) is a traditional Chinese herb commonly used to treat edema, pleural effusion, and ascites. However, counterfeit and adulterated products often appear in the market because of the homonym phenomenon, similar appearance, and artificial forgery of Chinese herbs. This study comprehensively evaluated the quality of EPR using multiple methods. The DNA barcode technique was used to identify EPR, while the UPLC‐Q‐TOF‐MS technique was utilized to analyze the chemical composition of EPR. A total of 15 tannin and phenolic acid components were identified. Furthermore, UPLC fingerprints of EPR and its common counterfeit products were established, and unsupervised and supervised pattern recognition models were developed using these fingerprints. The backpropagation artificial neural network and counter‐propagation artificial neural network models accurately identified counterfeit and adulterated products, with a counterfeit ratio of more than 25%. Finally, the contents of the chemical markers 3,3′‐di‐O‐methyl ellagic acid‐4′‐O‐β‐D‐glucopyranoside, ellagic acid, 3,3′‐di‐O‐methyl ellagic acid‐4′‐O‐β‐d‐xylopyranoside, and 3,3′‐di‐O‐methyl ellagic acid were determined to range from 0.05% to 0.11%, 1.95% to 8.52%, 0.27% to 0.86%, and 0.10% to 0.42%, respectively. This proposed strategy offers a general procedure for identifying Chinese herbs and distinguishing between counterfeit and adulterated products. [ABSTRACT FROM AUTHOR]

Moringa oleifera leaves (MOLs) have gained significant attention due to their nutritional and biological activity. Therefore, this study aimed to examine its flavor characteristics and underlying compositions. In this study, we used ultra-performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF-MS), gas chromatography-mass spectrometry (GC-MS), electronic nose, electronic tongue, and molecular docking to comprehensively investigate the chemical properties and flavor profiles of MOLs. UPLC-Q-TOF-MS and GC-MS were instrumental in identifying the 20 non-volatile and 19 volatile constituents of MOLs, respectively. The electronic nose and electronic tongue systems provided an objective evaluation of the sweet, bitter, and spicy attributes and flavor characteristics of MOLs. Concurrently, molecular docking was employed to elucidate the material basis of flavor profiles. It revealed that glucosinolates and flavonoids are probably the key components for the bitter taste of MOLs. The sweet taste may be attributed to glucosinolates and flavonoids. The spicy scent appears to be linked to the presence of glucosinolates and alkaloids. The integration of these techniques confers a thorough understanding of the chemical composition and sensory properties of MOLs. These findings have significant implications for innovative applications in the food industry as well as pharmaceuticals and agriculture sectors; furthermore, they contribute towards enhancing the perception of Moringa oleifera as a valuable natural resource. [ABSTRACT FROM AUTHOR]

Abstract Qingdai (QD), derived from various plant sources, is commonly used in traditional Chinese medicine for ulcerative colitis (UC) treatment. However, the clinical efficacy and mechanisms of orally administered QD remain unclear. This study aims to evaluate QD’s efficacy in UC treatment and uncover its active components and mechanisms. A randomized controlled trial compared QD to Adisa, followed by UPLC-Q-TOF/MS and network pharmacology analyses to identify QD’s core components and targets. In vivo experiments on a UC mouse model explored QD’s impact on the AHR-Th17/Treg pathway using PCR, WB, ELISA, and flow cytometry. Results showed QD’s efficacy in UC treatment, with mucosal healing and remission comparable to Adisa. UPLC-Q-TOF/MS identified 16 core components in mouse colon tissue, with network pharmacology revealing 67 targets, potentially involving the IL-17 signaling pathway and Th17 cell differentiation. QD and its components up-regulated AHR, CYP1A1, and Foxp3, while down-regulating RORγt. Additionally, QD modulated pro-inflammatory (IL-6, IL-17 A) and anti-inflammatory (IL-10, TGF-β1) factors, and Treg/Th17 cell ratios in LPMC. Oral QD administration effectively promoted mucosal healing and improved UC symptoms, potentially through AHR-Th17/Treg pathway regulation.

Objective: To study the spectrum-effect relationship between the extracts of Tetrastigma hemsleyanum and its antioxidant activity, and to clarify the quality markers of its antioxidant activity. Methods: The extract was prepared and separated by macroporous resin elution, six different elution sites were obtained using ethanol at concentrations of 10%, 30%, 50%, 70%, 90% and 100%. The fingerprints of the Tetrastigma hemsleyanum extract and each elution site were established by UPLC-Q-TOF-MS and the characteristic peaks were screened. The free radical scavenging rate of 1,1-diphenyl-2-trinitrophenylhydrazine (DPPH) was used as an antioxidant index to investigate the antioxidant activity of the extract and each elution site of Tetrastigma hemsleyanum. The Pearson correlation coefficient method and orthogonal partial least squares (OPLS) method were combined to analyze and study the spectrum-effect relationship between the characteristic peaks and the antioxidant activity, to screen the quality markers, and to analyze and identify the chemical compositions. Results: Under the positive and negative ion modes, 57 and 92 characteristic peaks were identified in the extract and each elution site of Tetrastigma hemsleyanum, respectively. The combined results of Pearson correlation coefficient and OPLS analysis showed that 14 ion peaks contributed more to the antioxidant activity, which was vanillin (P2), catechin (P13, N19), rutin (P27, N54), and isoquercitrin (P28), kaempferol-3-O-rutinoside (P33, N61), proanthocyanidin B (N18), proanthocyanidin C (N22), and ion peaks N23, N25, N26, and N29, respectively. Conclusion: UPLC-Q-TOF-MS fingerprints of Tetrastigma hemsleyanum extract and each elution site were established, and the quality markers of Tetrastigma hemsleyanum antioxidant activity were revealed to provide technical support for the formulation of quality standards and resource development and utilization of Tetrastigma hemsleyanum.

Abstract Manuka honey (MH) has garnered much attention due to its remarkable antimicrobial, anticancer, immunomodulatory and wound-healing properties. This study compared the antiproliferative effects of raw and powdered MH (pMH) on various human and murine cancer cell lines. A detailed metabolomics analysis was also carried out using untargeted ultrahigh-performance liquid chromatography-quadrupole-time-of-flight-mass spectrometry (UPLC-Q-TOF-MS) to compare the constituents in raw MH and pMH. The results of the viability studies showed that both raw MH and pMH caused a dose-dependent inhibition of tumor cell growth at concentrations of > 1% w/v (equivalent to ~ 10 mg/ml). A differential susceptibility to MH was observed among the cell lines with the human MDA-MB-231 and A549 cells and murine B16.F10 cells being relatively resistant to MH while the murine MC38 colorectal adeno-carcinoma cells showing the most sensitivity. The effect of raw MH and pMH on cell viability was validated using 2 indepndent assays. Metabolomics analysis detected 2440 compounds, out of which 833 were successfully identified. Among these, 90 phytochemical compounds, predominantly comprising terpenoids, flavonoids, coumarins and derivatives, and phenylpropanoic acids, and 79 lipids were identifiable. Significant differences in 5 metabolite classes, including flavonoids, phenols, terpenoids, carbohydrates, and organic acids were observed between the raw and pMH. Moreover, several altered metabolic pathways were identified in pMH compared to raw MH, such as energy metabolism, amino acid metabolism, and various other pathways that collectively influence biological functions associated with cellular growth, signaling, and stress response.

Previous studies have indicated that there may be differences among the varieties of lemon flavonoids, but the details have not yet been made clear, which limits the comprehensive use of different cultivated lemon varieties. In this study, ultra-performance liquid chromatography–quadrupole–time-of-flight–mass spectrometry (UPLC–Q–TOF–MS) and ultraviolet–visible spectroscopy (UV–Vis) were used to investigate the types and contents of flavonoids in the flesh of the main cultivated variety (Eureka) and five common lemon varieties, as well as their in vitro antioxidant activity. A total of 21 compounds were identified, five of which were common compounds. Among them, Verna, Lisbon, and Bearss each have characteristic components that can serve as potential criteria for variety identification. Each of the six varieties of lemon has strong antioxidant activity. The antioxidant activity of different lemon varieties is related to flavonoids. Therefore, Eureka and the other five varieties of lemon are good natural antioxidants, and the cultivation and industrial production of lemons should consider the needs and selection of suitable varieties. [ABSTRACT FROM AUTHOR]

Copyright of Journal of Shenyang Pharmaceutical University is the property of Shenyang Pharmaceutical University and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

Copyright of Science & Technology of Food Industry is the property of Science & Technology of Food Industry Editorial Office and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

Objective: To evaluate the underlying pharmacodynamics and therapeutic mechanism of Shaofuzhuyu Decoction (SFZYD) in treating Endometriosis (EMs). Methods: Ultra-performance liquid chromatography-quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF-MS) was employed to identify prototype ingredients of SFZYD in serum samples of EMs model rats. SFZYD was screened by Network Pharmacology for potential bioactive components, targets and key pathways in vivo according to the prototype components in blood. Subsequently, the binding activities of the potential bioactive compounds and key targets were tested by molecular docking techniques. Results: 170 components of SFZYD were characterized in vitro using UPLC-Q-TOF-MS, and a total of 40 prototype ingredients of SFZYD were identified in rat serum. Network pharmacology predicted 90 protein targets and 193 pathways associated with EMs based on these prototypes. Five components of SFZYD were screened as potential biological activities, and four core targets were identified, these components were trans-4-hydroxycinnamic acid, ethyl p-methoxycinnamate, ferulic acid, protoferulic acid, and 3,5-O-dicaffeoylquinic acid, while the identified core targets were ESR1, EGFR, SRC, and MAPK1. Vigorous binding activities between potential bioactive components and the core targets were demonstrated by molecular docking studies. Conclusion: The present study elucidated that 13 active components in SFZYD act to treat EMs by regulating four core targets, ESR1, EGFR, SRC and MAPK1, through multiple signalling pathways, and have multi-target, multi-component and synergistic effects, which may serve as a reference and basis for the development of new drugs for treating EMs. [ABSTRACT FROM AUTHOR]

Traditional medicine, 'LuRu', is a commonly used Tibetan medicine for clearing away heat and detoxifying. Dried products of Pedicularis flava and Pedicularis muscicola are often used as 'LuRu' in the market. This study aims to compare the chemical constituents of P. flava and P. muscicola using GC-MS and UPLC-TOF-MS, and confirm which plant species is more suitable to be used as 'LuRu'. A total of 46 and 68 compounds were identified from the volatile and non-volatile components, respectively. Out of these, 17 and 37 volatile and non-volatile components, respectively, had pharmacological activities. P. flava showed a higher content of the same active components than P. muscicola. Good biological activities are only observed in the unique components in P. flava, and not in P. muscicola. The two herbs should not be mixed in clinical medication. Our study shows that P. flava is better suited as a high-quality herb for the Tibetan medicine, 'LuRu'. Volatile components of Tibetan Pedicularis flava and Pedicularis muscicola were analysed for the first timewiooi. Non-volatile components of Tibetan Pedicularis flava and Pedicularis muscicola were analysed for the first time. Differences in chemical composition and content between Pedicularis flava and Pedicularis muscicola were studied. [ABSTRACT FROM AUTHOR]

Introduction: Scutellariae Radix (SR), derived from the root of Scutellaria baicalensis Georgi, is a traditional Chinese medicine (TCM) for clearing heat and cooling blood. It has been used as a traditional herbal medicine and is popular as a functional food in Asian countries today. Methods: In this study, UPLC-Q-TOF-MS was first employed to identify the chemical components in the ethanol extract of SR. Then, the extraction process was optimized using star point design-response surface methodology. Fingerprints of different batches and processed products were established, and chemical markers were screened through a combination of various artificial neural network models. Finally, network pharmacology and molecular simulation techniques were utilized for verification to determine the quality markers. Results: A total of 35 chemical components in SR were identified, and the optimal extraction process was determined as follows: ultrasonic extraction with 80% methanol at a ratio of 120:1 for 70 minutes, with a soaking time of 30 minutes. Through discriminant analysis using various artificial neural network models, the samples of SR could be classified into two categories based on their growth years: Kuqin (dried roots of older plants) and Ziqin (roots of younger plants). Moreover, the samples within each category could be further clustered according to their origins. The four different processed products of SR could also be distinguished separately. Finally, through the integration of network pharmacology and molecular simulation techniques, it was determined that baicalin, baicalein, wogonin, norwogonin, norwogonin-8-O-glucuronide, skullcapflavone II, hispidulin, 8, 8"-bibaicalein, and oroxylin A-7-O-beta-Dglucuronide could serve as quality markers for SR. Discussion: The primary factors affecting the quality of SR were its growth years. The geographic origin of SR was identified as a secondary factor affecting its quality. Processing also had a significant impact on its quality. The selected quality markers have laid the foundation for the quality control of SR, and this research strategy also provides a research paradigm for improving the quality of TCM. [ABSTRACT FROM AUTHOR]

Paeonia lactiflora Pall. (PLP) is thought to promote blood circulation and remove blood stasis. This study used blood component analysis, network pharmacology, and molecular docking to predict the mechanism of PLP in the treatment of blood stasis syndrome (BSS). PLP was processed into Paeoniae Radix Alba (PRA) and Paeoniae Radix Rubra (PRR). PRA and PRR could significantly reduce whole blood viscosity (WBV) at 1/s shear rates and could increase the erythrocyte aggregation index (EAI), plasma viscosity (PV), and erythrocyte sedimentation rate (ESR) of rats with acute blood stasis. They prolonged the prothrombin time (PT), and PRR prolonged the activated partial thromboplastin time (APTT). PRA and PRR increased the thrombin time (TT) and decreased the fibrinogen (FBG) content. All the results were significant (p < 0.05). Ten components of Paeoniflorin, Albiflorin, Paeonin C, and others were identified in the plasma of rats using ultra-high-performance liquid chromatography–quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF-MS). A protein–protein interaction network (PPI) analysis showed that AKT1, EGFR, SRC, MAPK14, NOS3, and KDR were key targets of PLP in the treatment of BSS, and the molecular docking results further verified this. This study indicated that PLP improves BSS in multiple ways and that the potential pharmacological mechanisms may be related to angiogenesis, vasoconstriction and relaxation, coagulation, and the migration and proliferation of vascular cells. [ABSTRACT FROM AUTHOR]

In this study, the microbial community present during the barley yeast fermentation of stevia leaves and its correlation with antioxidant, anti-obesity, and anti-inflammatory properties, as well as metabolites, were investigated using UPLC-Q-TOF-MS. Stevia was fermented using commercial TSB media (TSB 1, TSB 3, and TSB 5) and sucrose (Sucrose 1, Sucrose 3, and Sucrose 5) for 1, 3, and 5 days, respectively. Stevia ferments showed higher DPPH and ABTS radical scavenging capacity compared to samples incubated with sucrose for 5 days, and all six ferments inhibited nitric oxide production in a concentration-dependent manner in LPS-induced mouse macrophages. Furthermore, UPLC-QTOF-MS analysis identified 23 related substances, including 10 terpenoids (including rubusoside, steviolbioside, and rebadioside derivatives), dulcoside A, and phlomisoside II, which are indicators of stevia, as well as five flavonoids, four phenolic acids, and four fatty acids. We also identified the microbial community during fermentation via the next-generation sequencing of the 16S rRNA gene for bacteria and the internal transcribed spacer (ITS) gene for fungi. The results showed that TSB 1 and Sucrose 1 ferments were dominated by the pathogens Enterococcus hirae (58.93%) and Cronobacter sakazakii (80.92%), while samples fermented for more than 3 days were pathogen-free and dominated by lactic acid bacteria such as Pediococcus stilesii (73.37%). Microbial community analysis using the ITS region showed that Saccharomycopsis fibuligera, classified as a yeast rather than a mold, dominated the stevia fermentation regardless of the fermentation duration. In particular, the microbial community of the fermentation with a sucrose solution was dominated by S. fibuligera by more than 99% throughout the fermentation periods of 1, 3, and 5 days. Finally, to apply the stevia ferments topically to human skin, skin irritation tests were performed on 30 volunteers. The results showed that the highly concentrated extracts (1 mg/mL) of all six stevia ferments were hypoallergenic. Taken together, these findings suggest that barley nuruk fermented from stevia leaves with a sucrose solution offers promise as a natural ingredient for use in functional foods and cosmetics. [ABSTRACT FROM AUTHOR]

Copyright of Journal of Guangdong Pharmaceutical University is the property of Journal of Guangdong Pharmaceutical University and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

Objective: Ephedra, widely used in clinical practice as a medicinal herb, belongs to the genus Ephedra in the family Ephedraceae. However, the presence of numerous Ephedra varieties and variants requires differentiation for accurate identification. Methods: In this study, we employed headspace gas chromatography mass spectrometry (HS-GC-MS), ultra-high performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry (UPLC-Q-TOFMS), and global natural products social molecular networking (GNPS) for chemical component identification. Chemometric analysis was used to analyze the differential components. Metabolic analysis and Kyoto encyclopedia of genes and genomes (KEGG) enrichment were utilized to explore the synthesis pathways of different components. Result: A total of 83 volatile and 79 non-volatile components were identified in Ephedra species. Differential analysis revealed that among the eight Ephedra stems, 18 volatile and 19 non-volatile differential compounds were discovered, whereas Ephedra roots exhibited 21 volatile and 17 non-volatilemarkers. Volatile compounds were enriched in four synthetic pathways, while non-volatile components were enriched in five pathways among the differentiated components. Conclusion: This study is the first to conduct a comparative analysis of chemical components in different Ephedra species and parts. It provides a foundational reference for authenticating Ephedra herbs, evaluating medicinal resources, and comparing quality in future studies. [ABSTRACT FROM AUTHOR]

Fraxinus mandshurica (Oleaceae) is used as a traditional medicinal plant for the treatment of red eyes, menstrual disorders, excessive leucorrhea, chronic bronchitis and psoriasis. To perform chemical characterization of the secondary metabolites of F. mandshurica roots, bark, stems and leaves, 32 samples were collected from eight provinces in this study. A total of 64 chemical components were detected from four different parts of F. mandshurica by ultra‐performance liquid chromatography–quadrupole time‐of‐flight mass spectrometry. Meanwhile, a total of nine secoiridoids were obtained by natural product chemical extraction, isolation and identification methods. Quantitative analysis by high‐performance liquid chromatography–diode array detection–mass spectrometry showed the highest total content of secoiridoids in the bark, which is also consistent with the traditional medicinal parts. The results of methodological validation showed that the correlation coefficient (R2) values were all >0.9993, indicating a good linear range of the standard curve, while the relative standard deviations of precision, reproducibility and stability were <3%, and the spiked recoveries ranged from 98.22 to 102.27%, indicating that the experimental method was reliable and stable. In addition, fingerprinting and a heatmap were established to demonstrate the content trends of F. mandshurica more visually from different origins. Multivariate analysis, including principal component analysis and partial least squares discriminant analysis, was performed to determine the chemical characteristics of different parts of F. mandshurica, and six characteristic secoiridoids that could be used to distinguish different origins were screened. Finally, the inhibition of tyrosinase, α‐glucosidase, acetylcholinesterase and pancreatic lipase activities by the nine characteristic compounds and extracts from different parts were investigated, and the results showed that they all exhibited different degrees of enzyme activity inhibition and thus have potential applications in whitening and blemish removal, hypoglycemia, anti‐Alzheimer's disease and anti‐obesity as a new source of natural enzyme activity inhibitors. This study establishes an identification and evaluation method applicable to phytochemistry of different origins, which is a guideline for quality control, origin evaluation and clinical application of traditional medicinal plants. This is also an unprecedented study on the identification of the chemical composition of different parts of F. mandshurica, characteristic compounds and the inhibition of enzyme activity of extracts from different parts. [ABSTRACT FROM AUTHOR]

Broccoli is commonly consumed as food and as medicine. However, comprehensive metabolic profiling of two broccoli varieties, Romanesco broccoli (RB) and purple broccoli (PB), in relation to their anticholinergic activity has not been fully disclosed. A total of 110 compounds were tentatively identified using UPLC-Q-TOF-MS metabolomics. Distinctively different metabolomic profiles of the two varieties were revealed by principal component analysis (PCA). Furthermore, by volcano diagram analysis, it was found that PB had a significantly higher content of phenolic acids, flavonoids, and glucosinolates, indicating the different beneficial health potentials of PB that demonstrated higher antioxidant and anticholinergic activities. Moreover, Pearson's correlation analysis revealed 18 metabolites, mainly phenolic and sulfur compounds, as the main bioactive. The binding affinity of these biomarkers to the active sites of acetyl- and butyryl-cholinesterase enzymes was further validated using molecular docking studies. Results emphasize the broccoli significance as a functional food and nutraceutical source and highlight its beneficial effects against Alzheimer's disease. [ABSTRACT FROM AUTHOR]

The genus Polygala (Polygalaceae), comprising about 670 species worldwide, has more than 40 species in China. The roots of Polygala tenuifolia Willd., Polygala sibirica L., and Polygala japonica Houtt. are recorded in the Chinese Pharmacopeia. Other closely related plants of the Polygala genus are also widely used in the folk medicine of southern China, such as Polygala fallax Hemsl., Polygala arvensis Willd., and Polygala glomerata Lour. To systematically compare the chemical compositional and elucidate characteristic compounds among the Polygala genus, six Polygala species, namely P. tenuifolia, P. sibirica, P. japonica, P. fallax, P. arvensis and P. glomerata, underwent comprehensive phytochemical studies using the ultra performance liquid chromatography-quadrupole time-of-flight tandem mass Spectrometry (UPLC-Q-TOF-MS/MS) technique, resulting in the identification of 154 compounds, consisting of 62 oligosaccharide esters (40.26 %), 58 saponins (37.66 %), 29 xanthones (18.83 %), and 5 other chemicals (3.25 %). Based on the Masslynx computational tool, a comprehensive comparative phytochemical profiling was achieved and revealed differences in composition among the six Polygala species. P. sibirica exhibited higher levels of specific compounds and was more closely related to P. tenuifolia. Meanwhile, P. japonica showed greater similarity to P. fallax, P. arvensis, and P. glomerata. Oligosaccharide esters and triterpene saponins were more abundant in P. sibirica and P. tenuifolia than in other species. Furthermore, the antioxidant activities (1,1-diphenyl-2-acrylohydrazide [DPPH], 2,2′-Azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) diammonium salt [ABTS], copper ion reducing antioxidant capacity [CUPRAC], and ferric ion-reducing antioxidant power [FRAP]) of the six species were evaluated. Among them, P. tenuifolia demonstrated superior antioxidant potential, with a lower half-maximal inhibitory concentration (IC50) value for scavenging DPPH radicals and excellence in CUPRAC (119.85 ± 16.28 μM/0.01 g) compared to other plants. P. japonica showed higher ABTS (98.94 ± 0.03 μM/0.01 g) and FRAP (42.58 ± 0.08 μM/0.01 g). Total flavonoids showed remarkable antioxidant capabilities among the six medicinal plants. Total saponins and phenolics also contributed to the antioxidant potential of these plants. The systematic data and results obtained may provide methodological support for further evaluating the potential use of folk Polygala plants as new effective materials in various commercial sectors, including food, cosmetic, and pharmaceutical industries.

In this study, eleven kinds of flavonoids were identified from F. tataricum bran (FTB) by UPLC-Q-TOF-MS, and HPLC-DAD analysis revealed that four compounds, including rutin, quercetin, kaempferol, and nicotiflorin, were the most significant components. Subsequently, natural deep eutectic solvent-based ultrasound-assisted extraction (NADES-UAE) was employed to extract flavonoids from FTB. Among the six kinds of NADES prepared, choline chloride–ethylene glycol (ChCl-EG) was identified as a promising candidate for extracting flavonoids due to its superior extraction performance. The extraction conditions were statistically investigated using response surface methodology conducted by Box-Behnken design (BBD). The optimal operational conditions were as follows: ultrasonic time 268 s, ultrasonic temperature 76 °C, and liquid–solid ratio 43 mL/g, which resulted in a high total flavonoid yield of 40.29 mg/g. Afterwards, the efficient extraction mechanism of NADES-UAE was comprehensively explored through FT-IR spectra, COSMO model, and microstructural analysis. In conclusion, NADES-UAE extraction is considered a green, efficient, and sustainable method for FTB flavonoids. [ABSTRACT FROM AUTHOR]

Uncaria rhynchophylla (Miq.) Jacks (Gouteng in Chinese, UR), a common herbal medicine, is chosen for treating cerebral diseases such as convulsions, hypertension, epilepsy, and eclampsia. However, comprehensive research on the chemical components of UR and its absorbed components has not been revealed. To develop an integrative UP LC-Q-TOF-MS and multivariate data processing approach for determining the chemical constituents of UR and its absorbed constituents in rat serum after oral adminstration. A UP LC-Q-TOF-MS equipped with a Waters UP LCT M HSS T3 was applied for sample seperation. P CA and OP LS-DA were applied to extract differential variables. Based on the self-built databases combined with mass spectrometry cleavage patterns and reference standards, the components structural identification were carried out. In total, 40 compounds, including alkaloids, flavonoids, terpenoids were identified in UR. Amongst them, 26 prototype constituents were found in rat serum, which might be the potential active constituents.The identified constituents absorbed in blood could be the effective constituents. This work provided a solid experimental data for further research on the pharmacological substance basis and demonstrated the practicability of the UP LC-Q-TOF-MS for chemical constituents structural elucidation from herbal medicines. [ABSTRACT FROM AUTHOR]

Copyright of China Condiment is the property of China Condiment and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

Objective/Background: This study aims to explore the Kadsura coccinea extract (KCE)'s effect on lipid accumulation in vitro and its chemical components characterizations, aiming at developing a new alternative plant medicinal resource to fight against non-alcoholic fatty liver disease (NAFLD). Methods: After toxicological evaluation of KCE on HepG2 cells, Oil red O staining model and intracellular TGs quantification kit were used to examine the effects of KCE on lipid accumulation in vitro. The chemical components characterizations and potential active chemical constituents of the bioactive KCE were analyzed using ultra-high-performance liquid chromatography-quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF-MS) technology. Results: Among the chosen non-toxic concentrations of KCE (5, 10, 20 μg/mL), KCE can reduce the number and volume of lipid droplets in the oleic acid induced HepG2 cells in a dose-dependent manner, and the results of TGs quantification were almost consistent with the results of the oil red O staining experiment. These data indicate the KCE has ameliorative effect on lipid accumulation in vitro. In addition, a total of 26 compounds from the KCE were tentatively identified, dibenzocyclooctadiene lignans (DCLs) including Kadsulignan L and Gomisin J could be the main supposed components. Conclusion: These findings support further investigation into Kadsura coccinea containing DCLs as a new alternative medicinal arsenal to battle against NAFLD. [ABSTRACT FROM AUTHOR]

Background: Sanqi Xueshangning Capsules (SXC) is a famous Chinese patent medicine with a good curative effect on various gynecological pain diseases in China. However, its chemical composition and potential active ingredients were clearly unrevealed, which hindered the elaboration of its material basis functional mechanism and clinical application. Materials and Methods: In the study, we developed an integrative ultra-performance liquid chromatography quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF-MS) method coupled with SCIEX OS software for characterizing the chemical composition in SXC. The data collection was conducted using a Waters UPLCTM HSS T3 (2.1 × 100 mm, 1.8 µm) in a binary elution system. The SCIEX OS software coupled with multivariable processing techniques was used to screen absorbed prototypes in serum after oral administration of SXC. The structural identification of the components was performed by MS/MS fragmentation mechanism. Results: A total of 113 components from SXC were tentatively characterized, including 38 saponins, 13 flavonoids, 10 phenylpropanoids, 9 alkaloids, 20 organic acids, and 23 others. Based on the in vitro composition results, 21 absorbed prototypes in rat serum were identified, mainly including alkaloids, flavonoids, phenylpropanoids, and saponins. Conclusion: It was concluded that an integrative UPLC-Q-TOF-MS method coupled with SCIEX OS software could be successfully applied for the components' characterization of SXC in vitro and in vivo, which laid a reliable scientific basis for promoting the discovery of material basis and the improvement of quality control of SXC. [ABSTRACT FROM AUTHOR]

Hyperlipidemia refers to the abnormal levels of triglyceride (TG), total cholesterol (TC), low-density lipoprotein (LDL-C) and high-density lipoprotein (HDL-C) in peripheral blood circulation. It is a predominant risk factor underlying cardiovascular and cerebrovascular diseases, including coronary heart disease and atherosclerosis. Furthermore, it is also one of the most prevalent chronic diseases globally. Liujunzi Decoction is the basic prescription for the treatment of spleen and stomach diseases. It can tonify the spleen and qi, remove dampness, and reduce turbidity. Moreover, it is also clinically used for the treatment of spleen deficiency hyperlipidemia. However, its metabolites and therapeutic effect on spleen deficiency hyperlipidemia have not been comprehensively determined in vitro and in vivo. This study established a rat model of spleen deficiency hyperlipidemia by inducing starvation and satiety disorders, exhaustion swimming, and intragastric administration of the fat emulsion. To identify related metabolite changes and serum lipid composition, UPLC-Q-TOF-MS, PCA, and OPLS-DA lipidological methods were performed. The results demonstrated significant changes in rat's signs during the modeling process, which were consistent with the criteria for the syndrome differentiation of spleen deficiency in traditional Chinese medicine. Furthermore, this study identified 100 potential biomarkers in rat serum, of which 52 were associated with lipid synthesis, such as LPC, PC, PI, PE, PA, Cer, SM, etc. The pathways involved were glycerol phospholipid, sphingomyelin, and glycerol ester metabolisms. After the Liujunzi decoction intervention, 56 potential biomarkers were observed in the high-dose group, alleviating the metabolic spectrum imbalance by reducing metabolite levels. In addition, metabolic pathway disturbances were markedly improved. This study provides references for future studies on Liujunzi decoction and furnishes essential data for assessing the relationships between chemical constituents and pharmacological activities of Liujunzi decoction.

Rosa rugosa is a deciduous shrub belonging to Rosa L. in Rosaceae. It has a high ornamental value and commercial value, but its single color limits the development and utilization of rose and its application in landscape architecture. In order to explore the coloring substances of three different varieties of roses, ‘Rosa rugosa × Rosa sertata’, ‘Rosa Crimson Glory’ and ‘Rosa alba’, this study used ultra-high performance liquid chromatography-quadrupole-time-of-flight mass spectrometry (UPLC-Q-TOF-MS) to detect the types and contents of flavonoids in petals. The KEGG database was used to enrich the differential metabolites, screen out the key metabolites, and analyze the correlation with the phenotypic value of flower color. The results were as follows: (1) A total of 58 metabolites were detected in the petals of three different color rose varieties, of which only one anthocyanin was cyanidin-3-O-glucoside, accounting for 30.45%. (2) K-means clustering analysis showed that a total of 12 key metabolites were annotated to the KEGG metabolic pathway. Among them, pinocembrin and myricetin were the main substances that determined the red color of ‘Rosa rugosa × Rosa sertata’ and ‘Rosa Crimson Glory’, and eriodictyol, luteolin and kaempferol were the main substances that determined the white color of ‘Rosa alba’. In conclusion, this study can provide a theoretical basis for the breeding of roses with specific colors and promote the application of roses in landscaping.

[Abstract: Objective: To identify the main components in the extracts of different parts of Juandan Baihe (Lilium lancifolium) by ultra-high performance liquid chromatography quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF-MS) technology and investigate their hypoglycemic activities. Methods: The MS fragmentation pathways of the main types of compounds in Juandan Baihe (Lilium lancifolium) were studied, and the main components in the extracts were systematically identified using MS fragmentation pathways combined with MS mining technology. Based on the hyperglycemia male mouse model [specific pathogen free (SPF)-grade Kunming mice] induced by streptozotocin (intragastric administration of 80 mg/kg for 3 d), the hypoglycemic effects of extracts of Juandan Baihe (Lilium lancifolium) roots, stems, corms, leaves, and flowers were evaluated by measuring the changes of blood glucose, daily water consumption, daily food intake, and body weight. Results: The MS fragmentation pathways of regalosides, dioscins, phenylpropanoids, flavonoids, and chlorogenic acids in Juandan Baihe (Lilium lancifolium) were clarified, and a mining method for compounds in this plant was constructed. A total of 58 compounds, including 6 chlorogenic acids, 14 regalosides, 13 phenylpropanoids, 5 flavonoids, and 20 dioscins, were identified from the roots, stems, corms, leaves, and flowers of Juandan Baihe (Lilium lancifolium). Among them, 30 compounds were reported for the first time from this plant. The root and corm extracts demonstrated significant hypoglycemic activities by reducing blood glucose levels from 23.76 ± 1.21 and 24.29 ± 1.35 mmol/L to 17.21 ± 1.23 and 18.78 ± 1.49 mmol/L, respectively (P < 0.05). The roots and corms extracts could also attenuate the symptoms of polydipsia (P < 0.01), polyphagia (P < 0.05), and weight loss caused by diabetes. Conclusion: This study clarifies that the roots of Juandan Baihe (Lilium lancifolium) are rich in regalosides and dioscins for the first time, and have significant hypoglycemic activities, providing the foundation for the comprehensive utilization of this plant and the development of hypoglycemic drugs.

Lonicera japonica Thunb. and Lonicera hypoglauca are famous Chinese medicines used for hyperglycemia; however, the specific compounds that contributed to the hypoglycemic activity and mechanism are still unknown. In this study, the antidiabetic activity of L. japonica buds and L. hypoglauca buds, roots, stems, and leaves extracts was primarily evaluated, and the L. japonica buds and L. hypoglauca buds, roots, and stems extracts displayed significant hypoglycemic activity, especially for the buds of L. hypoglauca. A total of 72 high-level compounds, including 9 iridoid glycosides, 12 flavonoids, 34 organic acids, and 17 saponins, were identified by ultra-performance liquid chromatography/quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF-MS) combined with the fragmentation pathways of standards from different parts of L. japonica and L. hypoglauca extracts. Among them, 19 metabolites, including 13 saponins, were reported for the first time from both medicines. Seven high-content compounds identified from L. hypoglauca buds extract were further evaluated for hypoglycemic activity. The result indicated that neochlorogenic acid, chlorogenic acid, isochlorogenic acid A, isochlorogenic acid B, and isochlorogenic acid C displayed significant antidiabetic activity, especially for isochlorogenic acid A and isochlorogenic acid C, which demonstrated that the five chlorogenic-acid-type compounds were the active ingredients of hypoglycemic activity for L. japonica and L. hypoglauca. The potential mechanism of hypoglycemic activity for isochlorogenic acid A and isochlorogenic acid C was inhibiting the intestinal α-glucosidase activity to block the supply of glucose. This study was the first to clarify the hypoglycemic active ingredients and potential mechanism of L. japonica and L. hypoglauca, providing new insights for the comprehensive utilization of both resources and the development of hypoglycemic drugs.

Scrophulariae Radix (SR), the dried root of Scrophularia ningpoensis Hemsl (S. ningpoensis), has been extensively used as traditional Chinese medicine for thousands of years. However, since the mid-20th century, the traditional processing technology of S. ningpoensis has been interrupted. Therefore, ultra-high performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry technology, together with a Global Natural Product Social Molecular Networking (GNPS) method, was applied to comprehensively analyze the characteristic changes and mutual transformation of chemical constituents in the differently processed roots of S. ningpoensis, as well as to scientifically elucidate the processing mechanism of differently processed SR. As a result, a total of 149 components were identified. Notably, with the help of the GNPS data platform and MS2 fragment ions, the possible structures of four new compounds (47, 48, 50, and 73) were deduced in differently processed SR samples, in which 47, 48, and 50 are iridoid glycosides, and 73 is a phenylpropanoid glycoside. Five cyclopeptides (78, 86, 97, 99, and 104) derived from leucine (isoleucine) were identified in SR for the first time. The heatmaps analysis results indicated that leucine or isoleucine may be converted to cyclopeptides under the prolonged high-temperature conditions. Moreover, it is found that short-time steaming can effectively prevent the degradation of glycosides by inactivating enzymes. This study provides a new and efficient technical strategy for systematically identifying the chemical components, rapidly discovering the components, and preliminarily clarifying the processing mechanism of S. ningpoensis, as well as also providing a scientific basis for the improvement of the quality standards and field processing of S. ningpoensis.

Moringa oleifera leaves (MOLs) have gained significant attention due to their nutritional and biological activity. Therefore, this study aimed to examine its flavor characteristics and underlying compositions. In this study, we used ultra-performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF-MS), gas chromatography-mass spectrometry (GC-MS), electronic nose, electronic tongue, and molecular docking to comprehensively investigate the chemical properties and flavor profiles of MOLs. UPLC-Q-TOF-MS and GC-MS were instrumental in identifying the 20 non-volatile and 19 volatile constituents of MOLs, respectively. The electronic nose and electronic tongue systems provided an objective evaluation of the sweet, bitter, and spicy attributes and flavor characteristics of MOLs. Concurrently, molecular docking was employed to elucidate the material basis of flavor profiles. It revealed that glucosinolates and flavonoids are probably the key components for the bitter taste of MOLs. The sweet taste may be attributed to glucosinolates and flavonoids. The spicy scent appears to be linked to the presence of glucosinolates and alkaloids. The integration of these techniques confers a thorough understanding of the chemical composition and sensory properties of MOLs. These findings have significant implications for innovative applications in the food industry as well as pharmaceuticals and agriculture sectors; furthermore, they contribute towards enhancing the perception of Moringa oleifera as a valuable natural resource.

Rosa rugosa is a deciduous shrub belonging to Rosa L. in Rosaceae. It has a high ornamental value and commercial value, but its single color limits the development and utilization of rose and its application in landscape architecture. In order to explore the coloring substances of three different varieties of roses, ‘Rosa rugosa × Rosa sertata’, ‘Rosa Crimson Glory’ and ‘Rosa alba’, this study used ultra-high performance liquid chromatography-quadrupole-time-of-flight mass spectrometry (UPLC-Q-TOF-MS) to detect the types and contents of flavonoids in petals. The KEGG database was used to enrich the differential metabolites, screen out the key metabolites, and analyze the correlation with the phenotypic value of flower color. The results were as follows: (1) A total of 58 metabolites were detected in the petals of three different color rose varieties, of which only one anthocyanin was cyanidin-3-O-glucoside, accounting for 30.45%. (2) K-means clustering analysis showed that a total of 12 key metabolites were annotated to the KEGG metabolic pathway. Among them, pinocembrin and myricetin were the main substances that determined the red color of ‘Rosa rugosa × Rosa sertata’ and ‘Rosa Crimson Glory’, and eriodictyol, luteolin and kaempferol were the main substances that determined the white color of ‘Rosa alba’. In conclusion, this study can provide a theoretical basis for the breeding of roses with specific colors and promote the application of roses in landscaping. [ABSTRACT FROM AUTHOR]

Metabolomics is a relatively novel omics tool to provide potential biomarkers for early diagnosis of the diseases and to insight the pathophysiology not having discussed ever before. In the present study, an ultra-performance liquid chromatography-quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF-MS) was employed to the plasma samples of Group T1: Patients with ectopic pregnancy diagnosed using ultrasound, and followed-up with beta-hCG level (n = 40), Group T2: Patients with ectopic pregnancy diagnosed using ultrasound, underwent surgical treatment and confirmed using histopathology (n = 40), Group P: Healthy pregnant women (n = 40) in the first prenatal visit of pregnancy, Group C: Healthy volunteers (n = 40) scheduling a routine gynecological examination. Metabolite extraction was performed using 3 kDa pores - Amicon® Ultra 0.5 mL Centrifugal Filters. A gradient elution program (mobile phase composition was water and acetonitrile consisting of 0.1% formic acid) was applied using a C18 column (Agilent Zorbax 1.8 μM, 100 x 2.1 mm). Total analysis time was 25 min when the flow rate was 0.2 mL/min. The raw data was processed through XCMS – R program language edition where the optimum parameters detected using Isotopologue Parameter Optimization (IPO). The potential metabolites were identified using MetaboAnalyst 5.0 and finally 27 metabolites were evaluated to be proposed as potential biomarkers to be used for the diagnosis of ectopic pregnancy. [ABSTRACT FROM AUTHOR]

Bulbil germination is crucial to the survival of Chinese yam plants, the preservation of germplasm resources and the worldwide supply of food and natural medicine. There are still some unknowns regarding bulbil biochemical variations associated with germination. The metabolic changes during the germination of Chinese yam (Dioscorea polystachya Turczaninow) bulbils were studied using ultrahigh-performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF-MS) at eight--time points covering all four phases of germination. It was determined that 27 metabolites, including organic acids, amino acids, sugars, lipid metabolites, phenolics and steroids, were responsible for the variation in the Chinese yam bulbil groups. A metabolomics pathway was proposed based on the identified metabolites. The main processes affected during germination were those related to carbohydrate metabolism, the TCA cycle, lipid metabolism, nitrogen metabolism, lipid metabolism and polyphenol metabolism. It is one of the earliest reports on the metabolite identification and profiling of Chinese yam bulbils at different germination stages. [ABSTRACT FROM AUTHOR]

Tenghuang Jiangu Wan (THJGW) is a commonly utilized treatment for osteoarthritis (OA), yet its pharmacodynamic material basis and molecular mechanism remain inadequately understood. This study systematically characterized the in vitro and in vivo chemical components of THJGW using ultra-performance liquid chromatography-quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF-MS). The pharmacodynamic material basis of THJGW in the treatment of OA was explored through a target network pharmacology approach and molecular docking technology. Cellular experiments were subsequently employed to validate the molecular mechanisms. Consequently, a total of 134 components from THJGW were identified in vitro, comprising 45 flavonoids, 10 iridoid glycosides, 39 phenylethanoid glycosides, 9 phenylpropanoids, 11 organic acids, 4 phenolics, and 16 other compounds. Additionally, 38 prototype absorbed components in serum were characterized for the purpose of network construction. 11 key components and 10 core targets (VEGFA, STAT3, RELA/NF-κB p65, PIK3R1, PIK3CA, MMP9, MMP1, IL-6, HDAC1, and FGF2) were determined by the target network pharmacology. Through Gene Ontology (GO) enrichment and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway analysis, it was found that these intersection targets are associated with various signaling pathways such as pathways in cancer, lipid and atherosclerosis, and prostate cancer. Notably, the lipid and atherosclerosis pathway was closely linked to OA. The molecular docking results demonstrated strong binding affinities of the three core targets: IL-6, STAT3, and RELA/NF-κB p65. These results suggest that these targets may play a significant role for THJGW in treating OA. In vitro experiments showed that THJGW had notable protective effects on LPS-induced RAW264.7 macrophages by reducing levels of TNF-α and IL-6, and inhibiting phosphorylation expression of STAT3 and NF-κB p65 proteins related to the lipid and atherosclerosis pathway. This study provides insight into the pharmacodynamic material basis and mechanism of action for THJGW in the treatment of OA, which provide scientific evidence for the scientific application and improvement of quality standards for THJGW.

Background: This study aimed to investigate the effects of the combination of Epimedii Folium (EF) and Ligustri Lucidi Fructus (LLF) on regulating apoptosis and autophagy in senile osteoporosis (SOP) rats. Methods: Firstly, we identified the components in the decoction and drug-containing serum of EL (EF&LLF) by Ultra performance liquid chromatography-quadrupole-time of flight-mass spectrometry (UPLC-Q-TOF-MS). Secondly, SOP rats were treated with EF, LLF, EL and caltrate to evaluate the advantages of EL. Finally, H2O2-, chloroquine-, and MHY1485-induced osteoblasts were treated with different doses of EL to reveal the molecular mechanism of EL. We detected bone microstructure, oxidative stress levels, ALP activity and the expressions of Bax, Bcl-2, caspase3, P53, Beclin-1, p-PI3K, PI3K, p-Akt, Akt, p-mTOR, mTOR, and LC3 in vivo and in vitro. Results: 36 compounds in EL decoction and 23 in EL-containing serum were identified, including flavonoids, iridoid terpenoids, phenylethanoid glycosides, polyols and triterpenoids. EL could inhibit apoptosis activity and increase ALP activity. In SOP rats and chloroquine-inhibited osteoblasts, EL could improve bone tissue microstructure and osteoblasts functions by upregulating Bcl-2, Beclin1, and LC3-II/LC3-I, while downregulating p53 in all treatment groups. In H2O2-induced osteoblasts, EL could upregulate the protein and mRNA expressions of Bcl-2 while downregulate LC3-II/LC3-I, p53 and Beclin1. Besides, EL was able to down-regulate PI3K/AKT/mTOR pathway which activated in SOP rats and MHY1485-induced osteoblasts. Conclusions: These findings demonstrate that EL with bone protective effects on SOP rats by regulating autophagy and apoptosis via PI3K/Akt/mTOR signaling pathway, which might be an alternative medicine for the treatment of SOP.

Objective: In this study, ultra performance liquid chromatography-high resolution quadrupole time of flight mass spectrometer (UPLC-Q-TOF/MS) was established to determine β-sitosterol, brassicasterol, and campesterol in camellia oleifera seed oil. Methods: Using 6-ketocholestanol as the internal standard and performing sample extraction by heating it for 30 min and refluxing it with 50 mL ethanol. After centrifugation and layering, three sterols were separated by Xbridge BEH C18 (100 mm × 4.6 mm, 2.5 μm) Chromatographic column elution. Finally, ionized by atmospheric pressure chemical ionization source and analyzed by positive ion mode. Results: The internal standard curves of the three sterols showed an observable linear relationship in the range of 0.1~10.0 mg/L, while the correlation coefficient R2 was both greater than 0.999 2. The average recoveries at 0.5, 1.0, 2.0, and 10.0 times of background value were in the range of 84.5%~99.5%. The relative standard deviation (RSDs) was ranged from 3.92% to 7.44%. Moreover, the limits of detection were 1.0 mg/kg and the limits of quantitation were 3.0 mg/kg, respectively. Conclusion: The method was simple in operation, low in solvent consumption, and toxicity. It had good recoveries and reproducibility that could be applied for the accurate determination of three sterols in camellia oleifera seed oil.

Previous studies have indicated that there may be differences among the varieties of lemon flavonoids, but the details have not yet been made clear, which limits the comprehensive use of different cultivated lemon varieties. In this study, ultra-performance liquid chromatography–quadrupole–time-of-flight–mass spectrometry (UPLC–Q–TOF–MS) and ultraviolet–visible spectroscopy (UV–Vis) were used to investigate the types and contents of flavonoids in the flesh of the main cultivated variety (Eureka) and five common lemon varieties, as well as their in vitro antioxidant activity. A total of 21 compounds were identified, five of which were common compounds. Among them, Verna, Lisbon, and Bearss each have characteristic components that can serve as potential criteria for variety identification. Each of the six varieties of lemon has strong antioxidant activity. The antioxidant activity of different lemon varieties is related to flavonoids. Therefore, Eureka and the other five varieties of lemon are good natural antioxidants, and the cultivation and industrial production of lemons should consider the needs and selection of suitable varieties.

Objective To explore the potential active components and anti-inflammation mechanism of a Chinese herb from Dong ethnic minority, Madeng'ai (MDA). Methods UPLC-Q-TOF-MS was taken to analyze and identify the major components of MDA. The potential active targets of MDA were retrieved in the Swiss Target Prediction database, and the disease-related targets were searched in the Omim, Disgene and Genecards databases. The common targets of active components and inflammation were obtained for the potential targets of MDA in the treatment against inflammation. The "drug-disease-target" network and protein-protein interaction (PPI) network were separately constructed by Cytoscape 3.9.1 and String database. Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analyses of the overlapping targets were performed through David database. Finally, RT-qPCR and Western blotting were conducted to determine the mRNA levels of several inflammation-related factors and the possible signaling pathways in RAW264.7 cells after LPS treatment. Results There were 29 compounds identified by UPLC-Q-TOF/MS, and the top 5 were tormentic acid, ellagic acid, procyanidin C1, epicatechin and procyanidin B1. There were 104 core targets of MDA docking inflammation through database retrieval and after duplicate removal, and TNF-α, IL-6, AKT1 and ALB might be the core targets. A total of 761 GO items were enriched, including 600 items concerning biological processes, 52 items on cell components, and 109 items involving molecular functions. KEGG analysis screened out 160 signal pathways, mainly focusing on NF-κB, MAPK, PI3K-AKT and so forth signaling pathways. Compared with the normal control group, the mRNA levels of TNF-α, IL-6, IL-1β and CCL2 were increased significantly in the model group (LPS treatment group)(P < 0.05), and the phosphorylation levels of p38, ERK and JNK were obviously up-regulated (P < 0.05). While, MDA treatment notably declined the mRNA levels of TNF-α, IL-6, IL-1β and CCL2 (P < 0.05), and down-regulated the phosphorylation levels of p38, ERK and JNK when compared with the model group (P < 0.05). Conclusion Our study forecasts that the water extract of MDA, a Chinese traditional herb from Dong minority, has the potential active ingredients in treatment of inflammation, and shows anti-inflammatory effects through multiple pathways, such as MAPK pathway.

Aconitum pendulum, a member of the Aconitum genus within the Ranunculaceae family, is known for its remarkable anti-inflammatory, anti-tumor, and analgesic properties. However, the application of Aconitum pendulum in traditional medicine is often restricted by its inherent toxicity, necessitating specific processing methods to ensure safe usage. Tibetan medicine utilizes distinctive processing techniques such as the barley wine, Hezitang, and zanba frying systems to render the herb safe for medicinal use. Despite the known pharmacological importance, scant research exists on how these processing methods affect the phytochemical profile of Aconitum pendulum, indicating a necessity for comparative analysis of the resulting concoctions. In this study, we employed 1H nuclear magnetic resonance (1H NMR) spectroscopy and ultra-performance liquid chromatography coupled with quadrupole time of flight mass spectrometry (UPLC-Q-TOF-MS) to explore the metabolomic variations among different processed products of Aconitum pendulum. Multivariate data analysis techniques, including pattern recognition, allowed us to investigate the intricacies of the compound profiles. To discover signature chemical markers that can differentiate the various processed products, we conducted paired t-tests and generated heat maps highlighting the detected differences. Our integrated analysis of the 1H NMR and UPLC-Q-TOF-MS data revealed distinct chemical signatures unique to each method of Aconitum pendulum processing. By employing chemometric analysis with variable importance in projection (VIP) scores greater than 1.0, and coupled with the statistical rigor of paired t-tests (P

Febrile seizures (FS) are the most common type of seizures for children. As a commonly used representative cold formula for resuscitation, Zixue Powder (ZP) has shown great efficacy for the treatment of FS in clinic, while its active ingredients and underlying mechanism remain largely unclear. This study aimed to preliminarily elucidate the material basis of ZP and the potential mechanism for the treatment of FS through ultra-performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF-MS), network pharmacology, and molecular docking. UPLC-Q-TOF-MS was firstly applied to characterize the ingredients in ZP, followed by network pharmacology to explore the potential bioactive ingredients and pathways of ZP against FS. Furthermore, molecular docking technique was employed to verify the binding affinity between the screened active ingredients and targets. As a result, 75 ingredients were identified, containing flavonoids, chromogenic ketones, triterpenes and their saponins, organic acids, etc. Through the current study, we focused on 13 potential active ingredients and 14 key potential anti-FS targets of ZP, such as IL6, STAT3, TNF, and MMP9. Gene Ontology and Kyoto Encyclopedia of Genes and Genomes enrichment analysis showed that inflammatory response, EGFR tyrosine kinase inhibitor resistance, AGE-RAGE signaling pathway in diabetic complications, and neuroactive ligand-receptor interaction were the main anti-FS signaling pathways. Licochalcones A and B, 26-deoxycimicifugoside, and hederagenin were screened as the main potential active ingredients by molecular docking. In conclusion, this study provides an effective in-depth investigation of the chemical composition, potential bioactive components, and possible anti-FS mechanism of ZP, which lays the foundation for pharmacodynamic studies and clinical applications of ZP.

Radix Ginseng Rubra (RGR), a well-known edible-medicinal herb, has been widely used to attenuate heart failure (HF). However, the active ingredients and mechanism of RGR for attenuating HF have not been illuminated. Thus, the metabolic profile in vivo of RGR was investigated by ultra-performance liquid chromatography quadrupole time-of-flight tandem mass spectrometry and further the compounds identified in serum and heart were employed to search for the potential active compounds and targets via network pharmacology and molecular docking. 41 chemical compounds were identified in RGR aqueous extract. 10 prototypes and 8 metabolites were identified or tentatively characterized in vivo. Additionally, two compounds with 51 corresponding targets had been speculated to improve HF, and the role of ginsenoside Rh4 (P8) in RGR for attenuating HF by interfering with MAP2K1 and SRC targets was verified by molecular docking. Therefore, the potential active ingredients and targets were expected to be the basis of RGR therapy for HF.

Object: This research intended to probe the antibacterial effect and pharmacodynamic substances of Tea-Seed Oil (TSO) through the use of ultraperformance liquid chromatography-quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF/MS) analysis, network analysis, and molecular docking. Methods: The major chemical components in the methanol-extracted fractions of TSO were subjected to UPLC-Q-TOF-MS. Network pharmacology and molecular docking techniques were integrated to investigate the core components, targets, and potential mechanisms of action through which the TSO exert their antibacterial properties. To evaluate the inhibitory effects, the minimum inhibitory concentration and diameter of the bacteriostatic circle were calculated for the potential active ingredients and their equal ratios of combinatorial components (ERCC) against Escherichia coli, Staphylococcus aureus, Pseudomonas aeruginosa, and Candida albicans. Moreover, the quantification of the active constituents within TSO was achieved through the utilization of high-performance liquid chromatography (HPLC). Results: The methanol-extracted fractions contained a total of 47 chemical components, predominantly consisting of unsaturated fatty acids and phenolic compounds. The network pharmacology analysis and molecular docking analysis revealed that various components, including gallocatechin, gallic acid, epigallocatechin, theophylline, chlorogenic acid, puerarin, and phlorizin, have the ability to interact with critical core targets such as serine/threonine protein kinase 1 (AKT1), epidermal growth factor receptor (EGFR), a monoclonal antibody to mitogen-activated protein kinase 14 (MAPK14), HSP90AA1, and estrogen receptor 1 (ESR1). Furthermore, these components can modulate the phosphatidylinositol-3-kinase protein kinase B (PI3K-AKT), estrogen, MAPK and interleukin 17 (IL-17) signaling pathways, hereby exerting antibacterial effects. In vitro validation trials have found that seven components, namely gallocatechin, gallic acid, epigallocatechin, theophylline, chlorogenic acid, puerarin, and phloretin, displayed substantial inhibitory effects on E. coli, S. aureus, P. aeruginosa, and C. albicans, and are typically present in tea oil, with a total content ranging from 15.87~24.91 µg·g-1. Conclusion: The outcomes of this investigation possess the possibility to expand our knowledge base concerning the utilization of TSO, furnish a theoretical framework for the exploration of antibacterial drugs and cosmetics derived from inherently occurring TSO, and establish a robust groundwork for the advancement and implementations of TOS products within clinical settings. [ABSTRACT FROM AUTHOR]

In this study, eleven kinds of flavonoids were identified from F. tataricum bran (FTB) by UPLC-Q-TOF-MS, and HPLC-DAD analysis revealed that four compounds, including rutin, quercetin, kaempferol, and nicotiflorin, were the most significant components. Subsequently, natural deep eutectic solvent-based ultrasound-assisted extraction (NADES-UAE) was employed to extract flavonoids from FTB. Among the six kinds of NADES prepared, choline chloride–ethylene glycol (ChCl-EG) was identified as a promising candidate for extracting flavonoids due to its superior extraction performance. The extraction conditions were statistically investigated using response surface methodology conducted by Box-Behnken design (BBD). The optimal operational conditions were as follows: ultrasonic time 268 s, ultrasonic temperature 76 °C, and liquid–solid ratio 43 mL/g, which resulted in a high total flavonoid yield of 40.29 mg/g. Afterwards, the efficient extraction mechanism of NADES-UAE was comprehensively explored through FT-IR spectra, COSMO model, and microstructural analysis. In conclusion, NADES-UAE extraction is considered a green, efficient, and sustainable method for FTB flavonoids.

In this study, we analyzed the chemical compositions of Alangium platanifolium (Sieb. et Zucc.) Harms (AP) using ultraperformance liquid chromatography-quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF-MS) non-targeted plant metabolomics integration MolNetEnhancer strategy. A total of 75 compounds, including flavonoids, alkaloids, terpenes, C21 steroids, among others, were identified by comparing accurate mass-to-charge ratios, MS2 cleavage fragments, retention times, and MolNetenhancer-integrated analytical data, and the cleavage rules of the characteristic compounds were analyzed. A total of 125 potential cervical cancer (CC) therapeutic targets were obtained through Gene Expression Omnibus (GEO) data mining, differential analysis, and database screening. Hub targets were obtained by constructing protein-protein interaction (PPI) networks and CytoNCA topology analysis, including SRC, STAT3, TP53, PIK3R1, MAPK3, and PIK3CA. According to Gene ontology (GO) analysis, AP was primarily against CC by influencing gland development, oxidative stress processes, serine/threonine kinase, and tyrosine kinase activity. Enrichment analysis of the Kyoto Encyclopedia of Genes and Genomes (KEGG) indicated that the PI3K/AKT and MAPK signaling pathways play a crucial role in AP treatment for CC. The compound-target-pathway (C-T-P) network revealed that quercetin, methylprednisolone, and caudatin may play key roles in the treatment of CC. The results of molecular docking revealed that the core compound could bind significantly to the core target. In this study, the compounds in AP were systematically analyzed qualitatively, and the core components, core targets, and mechanisms of action of AP in the treatment of CC were screened through a combination of network pharmacology tools. Providing a scientific reference for the therapeutic material basis and quality control of AP.

Inflammatory bowel disease is a relapsing inflammatory disease seriously endanger human health. Wedelolactone (WED) is a major active ingredient from Eclipta prostrata (L.) L. and has shown anti-inflammatory effects. However, the mechanism of WED in treating inflammatory colitis remains unknown. We aimed to investigate the mechanisms of WED in treating ulcerative colitis through lipidomic study. Sixty male C57BL/6 mice were exposed to DSS to induce acute colitis. Disease progression was judged by the disease activity index (DAI) and pathological changes of colon tissue. An ultra-performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF-MS) method was performed for colon and plasma lipidomics analyses. Differential metabolites in the three groups were distinguished by univariate and multivariate analysis. WED exerted anti-inflammatory effects representing by body weight and DAI score. Three metabolites were identified in plasma and 20 in colon. According to pathway analysis, the effects of WED on colitis were associated with seven pathways. The glycerophospholipid metabolism and ether lipid metabolism were the primary pathways. The findings provide important insight of the mechanism of WED in treating DSS induced colitis through lipidomic perspective.

Plastic packaging waste, such as polyethylene terephthalate (PET) has increased significantly in recent decades, arousing a considerable and serious public concern regarding the environment, economy, and policy. Plastic recycling is a useful tool to mitigate this issue. Here, a feasible study was performed to investigate the potential of a novel method for identifying virgin and recycled PET. Ultra-performance liquid chromatography-quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF-MS) was combined with various chemometrics, as a simple and reliable method that achieved a high discrimination rate for 105 batches of virgin PET (v-PET) and recycled PET (r-PET) based on 202 non-volatile organic compounds (NVOCs). Making use of orthogonal partial least-squares discrimination analysis (OPLS-DA) together with non-parametric tests, 26 marker compounds (i.e. 12 intentionally added substances (IAS) and 14 non-intentionally added substances (NIAS) as well as 31 marker compounds (i.e. 11 IAS and 20 NIAS) obtained from positive and combination of positive and negative ionization modes of UPLC-Q-TOF-MS, respectively, were successfully identified. Moreover, 100% accuracy was obtained using a decision tree (DT). Cross-discrimination based on misclassified samples using various chemometrics allowed the prediction accuracy to be improved and to identify a large sample set, thus greatly enhancing the application scope of this method. The possible origins of these detected compounds can be the plastic itself, as well as contamination from food, medicine, pesticides, industry-related substances, and degradation and polymerization products. As many of these compounds are toxic, especially those pesticide related, this indicates an urgent requirement for closed loop recycling. Overall, this analytical method provides a quick, accurate, and robust way to distinguish virgin from recycled PET and thus addresses the issue of potential virgin PET adulteration thereby detecting fraud in the area of PET recycling. [ABSTRACT FROM AUTHOR]