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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]

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]

Introduction: Menispermi Rhizoma (MR), the dried rhizome of Menispermum dauricum DC. (Menispermaceae), has been used to treat sore throat, enteritis, dysentery, and rheumatic arthralgia. Despite extensive research on its pharmacological effects, the chemical components in vitro and in vivo have not been thoroughly studied. Objective: To establish an efficient method for rapid classification and identification of alkaloids in MR and its preparations, as well as metabolites in vivo after oral administration of MR. Methods: Rapid identification of alkaloids and absorbed components of MR was performed using ultra‐performance liquid chromatography quadrupole time‐of‐flight mass spectrometry (UPLC‐Q‐TOF‐MS) coupled with UNIFI software. Moreover, the characteristic fragmentations and neutral losses of different types of alkaloids in MR were summarised to realise the rapid classification of alkaloids. Results: A total of 55 components were unambiguously or tentatively identified in MR. Among them, 37 and 31 components were found in MR capsules and tablets, respectively. Meanwhile, 109 compounds were tentatively identified in rat plasma, urine and faeces, including 55 prototypes and 54 metabolites. Hydrogenation, hydroxylation, methylation, glucuronic acid and sulphate conjugations were the dominating metabolic fates of alkaloids. Conclusion: The data post‐processing strategy established could greatly enhance the structural identification efficiency. The results obtained might lay the foundation for further interpretation of clinical effects, mechanism of action and quality control of MR. A strategy integrating ultra‐performance liquid chromatography quadrupole time‐of‐flight mass spectrometry with UNIFI software was used to identify components in vivo and in vitro of Menispermi Rhizoma (MR). A total of 55 components were unambiguously or tentatively identified in MR. Among them, 37 and 31 components were found in MR capsules and tablets, respectively. Meanwhile, 109 compounds were tentatively identified in plasma, urine and faeces, including 55 prototypes and 54 metabolites. Hydrogenation, hydroxylation, methylation, glucuronidation and sulfation were the dominating metabolic fates. [ABSTRACT FROM AUTHOR]

Danggui Shaoyao San (DSS), a herbal formula, has been widely used for decades in China to treat senile dementia and dysmenorrhea. Here, an integrative high‐throughput UPLC‐Q‐TOF‐MS/MS method coupled with a multivariable data processing approach was established for rapidly screening and identifying chemical constituents and potential bioactive compounds from DSS. Through the comparison with mass fragment ions, relevant literature, and in‐house reference material database coupled with MS cleavage mechanism, 150 chemical constituents, mainly including triterpenoids, flavonoids, phathalides, and organic acids, were tentatively characterized. Most of them were identified for the first time. Then, principal component analysis was used to evaluate the differences in chemical profiles between groups, whereas the variable importance of the projection (VIP) spectrum (VIP > 1) and the trend plot of orthogonal partial least squares discriminant analysis were applied to intuitively screen the candidate variables present only in the dosed group. Consequently, by comparison with all the characterized components in vitro, 23 potential bioactive compounds were successfully identified, comprising 5 triterpenoids, 4 phathalides, 4 flavonoids, 4 organic acids, 3 lactones, and 3 other compounds, which were present in various medicinal materials, reflecting a synergistic mechanism. This work developed a rapid, reliable, and robust approach for comprehensive characterization of the chemical components and potential bioactive compounds of DSS, providing solid data for further research on pharmacodynamic substances and pharmacological mechanisms of DSS. [ABSTRACT FROM AUTHOR]

Introduction: Pharmacological studies indicate that Astragalus (AR) has various bioactivities, including anticancer, antiaging, anti‐inflammatory, antiviral, and antioxidant activities. Flavonoids, saponins, amino acids, and polysaccharides are the main active components in AR. However, its complex chemical compositions bring certain difficulties to the analysis of this traditional Chinese medicine (TCM). Therefore, there is an urgent need to establish a method for rapid classification and identification of the chemical constituents in AR. Objective: To establish a method for rapid classification and identification of the main components of flavonoids, saponins, and amino acids in AR. Methods: The samples were analysed with ultra‐high‐performance liquid chromatography time‐of‐flight quadrupole mass spectrometry (UPLC‐Q‐TOF‐MS) and data post‐processing techniques. Firstly, fragmentation information was obtained in the positive and negative ion modes. Then, to realize the rapid classification and identification of AR components, the characteristic fragmentations (CFs) and neutral losses (NLs) were compared with information described in the literature. Results: A total of 45 chemical constituents were successfully screened out, including 22 flavonoids, 13 saponins, and 10 amino acids. Conclusion: The established method realised the efficient classification and identification of flavonoids, saponins, and amino acid compounds in AR, which provided a basis for further study on AR. The study based on UPLC‐Q‐TOF‐MS combined with data post‐processing technology established a method for rapid classification and identification of the main components in Astragalus. Forty‐five chemical constituents were successfully screened out, including 22 flavonoids, 13 saponins, and 10 amino acids. The established method realized the efficient classification and identification of flavonoids, saponins, and amino acid compounds in Astragalus, which provided a basis for further study on Astragalus. [ABSTRACT FROM AUTHOR]

Introduction: Achyranthes bidentata Blume (AB) has been used for a long time and is recorded in the Chinese Pharmacopoeia 2020 edition. It is commonly confused with Achyranthes aspera Linn (AA), Cyathula officinalis Kuan (CO) and Cyathula capitata (Wall.) Moq. (CC), belonging to the Achyranthes and Cyathula genera of the Amaranthaceae family. It is of great significance to recognize and distinguish chemical components of AB, AA, CO and CC. Objective: The purpose of this study was to develop an analytical method for in‐depth characterization and comparison of saponins in AB, AA, CO and CC. Methods: The extracts of AB, AA, CO and CC were analyzed by an RP × RP (C18 × Phenyl‐Hexyl) 2D LC system, eluted by acidic × ion pair mobile phases and detected by high resolution mass spectrometry. Fragmentation patterns of saponins were elucidated and proposed according to reference compounds or literature reports. Results: As a result, 839 saponins consisting of 81, 415, 99 and 392 components corresponding to AB, AA, CO and CC, respectively, were characterized, including 594 potentially new saponins. Meanwhile, 29 kinds of aglycones were elucidated, among which 25 were new ones. Besides, 14, 91, 37 and 174 characteristic potential quality markers with MS intensities exceeding 10,000 were found in AB, AA, CO and CC, respectively. Conclusion: This comprehensive study not only expands our knowledge of the types of saponins in Achyranthes and Cyathula, but also reveals the differences among four kinds of analogous herbs (AB, AA, CO and CC), which facilitates the quality control of these herbal medicines in the future. The purpose of this study was to develop an analytical method for in‐depth characterization and comparison of saponins from four species in Achyranthes and Cyathula genera. Eight hundred thirty‐nine saponins were characterized, including 594 potential new saponins. This comprehensive study not only enriched the types of saponins in Achyranthes and Cyathula genera but also revealed the differences among four kinds of analogous herbs, which facilitates the quality control of these herbal medicines in future. [ABSTRACT FROM AUTHOR]

Sophorae tonkinensis Radix et Rhizoma (S. tonkinensis) has been recorded as a 'poisonous' Chinese herbal medicine in Chinese Pharmacopoeia 2020. The clinical reaction reports of S. tonkinensis indicated its neurotoxicity; however, there still exists dispute about its toxic substances. At present, no report is available on the blood and brain prototype research of S. tonkinensis. Most studies focused on alkaloids and less on other compounds. Moreover, the constituents absorbed into the blood and brain have been rarely investigated so far. This study established a rapid and efficient qualitative analysis method using UPLC‐Q‐TOF‐MSE to characterize the ingredients of S. tonkinensis and those entering into the rat's body after oral administration. A total of 91 compounds were identified in S. tonkinensis, of which 28 were confirmed by the standards. In addition, 30 and 19 prototypes were also first identified in the rat's blood and brain, respectively. It was found that most flavonoids, except alkaloids, were detected in the rat's body and distributed in the cerebrospinal fluid, suggesting that flavonoids may be one of the important toxic or effective substances of S. tonkinensis. This finding provides new clues and data for clarifying the toxicity or efficacy of this medicinal plant. [ABSTRACT FROM AUTHOR]

The allergic reaction (AR) of Chinese herbal injection (CHI) has become one of the most noticeable focuses of public health in China. However, it still remains a considerable controversy as to whether low‐molecular‐weight components in CHI have potential sensitization. In this study, the relationship between AR and low‐molecular‐weight component profile of Shenmai injection was explored by an interdisciplinary technology integrating real‐world evidence and ultra‐performance liquid chromatography–quadrupole time‐of‐flight mass spectroscopy (UPLC–Q‐TOF‐MS). The AR information of hospitalized patients was obtained by comprehensively analyzing real‐world evidence from January 2015 to June 2019 at two Chinese hospitals. The UPLC–Q‐TOF‐MS was exploited to systematically investigate the low‐molecular‐weight component profile with 50–1500 m/z mass range, and 3725 MS1 peaks were detected. The optimized partial least squares discriminant analysis model was established to map the influence of low‐molecular‐weight components on AR. The results of this study showed that high levels of organic acids administered intravenously might be a potential risk factor for inducing AR. By using this method, Shenmai injection with high AR risk could be recognized precisely with 100% accuracy before clinical use. [ABSTRACT FROM AUTHOR]

A method combining ultra‐high‐performance liquid chromatograph/quadrupole time‐of‐flight mass spectrometry (UPLC–Q‐TOF–MS) and chemometrics was established to evaluate the differences in chemical composition between Aconiti Lateralis Radix (Fuzi in Chinese) before and after combination with Glycyrrhizae Radix et Rhizoma (Gancao in Chinese). UPLC–Q‐TOF–MS was used to characterize the chemical components before and after the combination of Fuzi with Gancao, and genetic algorithm selection variables were applied to extract important variables. Partial least square discriminant analysis was used to verify the reliability of the variables obtained by genetic algorithm selection in differentiating Fuzi and combinations with Gancao, and nine potential chemical markers were obtained. The changes in content of chemical markers in Fuzi before and after combination were visualized using a heat map and hierarchical cluster analysis. Based on the chemical markers, characteristic profiling of UPLC–Q‐TOF–MS data was developed, then unsupervised principal components analysis and a supervised counter‐propagation artificial neural network were used to validate the characteristic profiling approach and showed that it performed well in differentiating between Fuzi and combinations with Gancao. [ABSTRACT FROM AUTHOR]

The objective of this study was to explore the effects and underlying intervention mechanisms of Angelica water extract (AWE) on abnormal uterine bleeding (AUB) based on serum metabolomics. Firstly, the concentration of main active substances in AWE was determined and the chemical components were identified by UPLC‐Q‐Exactive Orbitrap‐MS/MS. A drug‐induced abortion model was established by mifepristone and misoprostol. After administration AWE (2.16 g/kg) for 7 days, the coagulation function, serum hormone levels, H&E staining, and immunohistochemistry observation of uterus were detected. In addition, serum metabolites profiles were performed on ultra‐performance liquid chromatography–quadrupole–time‐of‐flight mass spectrometry (UPLC‐Q‐TOF‐MS). The contents of ferulic acid, senkyunolide A, and ligustilide in AWE were 0.7276, 0.0868, and 1.9908 mg/g, respectively. Twenty‐six compounds were identified in AWE. It was found that AWE was effective in regulation of coagulation function and promoting endometrial recovery. Meanwhile, the levels of E2, Pg, and HCG and the expression of ERα, Erβ, and PR were down‐regulated in AUB model and up‐regulated by the treatment of AWE. Twenty‐one potential biomarkers were eventually identified by multivariate statistical analysis. Study indicated that glycerophospholipid, sphingolipid, amino acids, retinol metabolism and primary bile acid biosynthesis were the main related metabolic pathways involved for the treatment of AUB by AWE. The results showed that AWE has potential therapeutic effect on AUB by altering the metabolic aberrations. [ABSTRACT FROM AUTHOR]

Because traditional Chinese medicine (TCM) is a complex mixture of multiple components, the application of methodologies for evaluating single‐component Western medicine in TCM studies may have certain limitations. Appropriate strategies that recognize the integrality of TCM and connect to TCM theories remain to be developed. Yang–Xin–Ding–Ji (YXDJ) capsule is originally from a classical TCM formula used for the treatment of arrhythmia. In this study, we used UPLC‐Q–TOF–MS detection method, coupled with the metabolic research and network pharmacology analysis, to study the scientific connotation of the YXDJ capsule. A total of 33 absorbed constituents and 23 metabolites were identified or tentatively characterized in dosed plasma and urine, and the possible metabolic pathways were mainly methylation, oxidation, sulfation, glucuronidation, and deglucosylation. We optimized the conventional process ways of network pharmacology by collecting targets based on absorbed constituents into the blood. The constituents‐target disease and Kyoto Encyclopedia of Genes pathway analysis revealed that 24 absorbed constituents, 32 target genes, and 10 key pathways were probably related to the efficacy of the YXDJ capsule against arrhythmia. The results provided a scientific basis for understanding the bioactive compounds and the pharmacological mechanism of the YXDJ capsule. [ABSTRACT FROM AUTHOR]

Milk fat triacylglycerols (TAGs) analysis is considered to be a challenging task; considerable numbers of fatty acyl moieties form one of the most complicated natural fats, with potentially thousands of molecular species of TAGs. Herein, TAGs fingerprinting of raw and processed bovine and buffalo milk was carried out using ultra‐performance liquid chromatography‐mass spectrometry. Firstly, milk samples were subjected to pasteurisation, homogenisation and freeze‐drying, and the TAGs profile was then analysed. Palmitic, oleic, myristic and stearic were the predominant fatty acids detected. The results revealed that the TAG profile was not significantly influenced by the applied technological treatments. Bovine milk TAGs exhibited 28–54 total acyl carbons, with 0–5 double bonds at 80 different retention times. However, buffalo milk TAGs possessed 26–54 total acyl carbon number containing 0–4 double bonds at 84 different retention times. The findings of this study could offer valuable knowledge to the field of dairy technology. [ABSTRACT FROM AUTHOR]

Introduction: Epimedium koreanum Nakai (EKN), is a well‐known Chinese herbal medicine for the treatment of osteoporosis, immunosuppression, tumours and cardiovascular diseases. Comprehensive component identification is essential for elucidation of its pharmacological mechanism and quality control. However, its complex chemical composition has caused certain difficulties in the analysis of this traditional Chinese medicine (TCM). Therefore, there is an urgent need to establish a method for rapid classification and identification of EKN chemical components. Objective: To establish a method for rapid classification and identification of the main components of flavonoids, organic acids and alkaloids in EKN. Methods: The samples were analysed by ultra‐high‐performance liquid chromatography quadrupole time‐of‐flight mass spectrometry (UPLC‐Q‐TOF‐MS) and data post‐processing techniques. The UPLC system used a BEH C18 column to separate the total extract of EKN. The mobile phase consisted of 0.1% formic acid in water and acetonitrile, and the EKN extract was analysed by gradient elution at a flow rate of 0.4 mL/min. In both the positive and negative ion modes, the fragment information was obtained and compared with those of the characteristic fragmentations and neutral losses described in the literature to quickly identify the target compounds. Results: Finally, we successfully screened out 51 chemical components, including 40 flavonoids, nine organic acids, and two alkaloids. Conclusion: The established method not only comprehensively analysed the chemical compositions of EKN, solved the difficult problems of analysis and identification of the complex chemical compositions of the TCM, but also further promoted the development of the application of chemical compositions of TCM. This experiment used UPLC‐Q‐TOF/MS combined with data post‐processing technology to quickly classify and identify the chemical components in Epimedium Koreanum Nakai. As a result, 51 chemical components were identified, including 40 flavonoids, 9 organic acids and 2 alkaloids. The established method not only comprehensively analyzed the chemical compositions of EKN, solved the difficult problems of analysis and identification of the complex chemical compositions of TCM, but also further promoted the development of the application of chemical compositions of TCM. [ABSTRACT FROM AUTHOR]

Background: The current knowledge about potential risk factors for atopic dermatitis (AD) is primarily based on the structure and function of the stratum corneum, which is characterized by osmotic defects and abnormal antibacterial function. There are no studies on the difference between facial lipids in infants with AD and healthy infants. Aims: We sought to explore significantly different lipid markers for infants with AD presenting with lesions and healthy infants aged 0‐2 years to guide treatment strategies. Methods: Twenty‐eight patient infants with AD and 32 healthy infants were recruited. Each infant received its surface skin lipids (SSL) on the right cheek. The components of skin lipids were measured by ultra‐performance liquid chromatography‐quadrupoletime‐of‐flight mass spectrometry (UPLC‐Q‐TOF‐MS) to explore significantly different lipid markers by analyzing the detection results using orthogonal partial least squares analysis(OPLS‐DA). Results: There were clear distinctions in the components of SSL between the two groups. Twenty‐nine significantly different lipid markers (P ≤.05) were found. Conclusion: This study confirmed that there were significant differences in the components of the SSL between AD infants with lesions and healthy infants, but also found lipid types, lipid contents, and lipid structures as AD‐related risks. [ABSTRACT FROM AUTHOR]

Introduction: Alismatis Rhizoma (AR) has been widely used to treat various diseases. Its complex chemical composition has caused certain difficulties in the analysis of this traditional Chinese medicine. Therefore, it is necessary to establish a method for the rapid classification and identification of the chemical constituents of AR. Objective: This article describes a method for the rapid classification and identification of major triterpenoids in AR. Methodology: The samples were analysed by ultra‐performance liquid chromatography quadrupole time‐of‐flight mass spectrometry (UPLC‐Q‐TOF‐MS). The assay was performed on a Waters ACQUITY UPLC BEH C18 column (100 mm × 2.1 mm, 1.7 μm) with 0.1% formic acid in water (A), and acetonitrile (B) as mobile phase by gradient elution at a flow rate of 0.3 mL/min. In the positive ion mode, the fragment information was obtained and compared with the characteristic fragments and neutral losses described in the literature. Then, the rapid classification and identification of the chemical components from AR were achieved. Results: Finally, 25 triterpene compounds of AR were identified. Conclusions: The method established in this study achieved the rapid classification and identification of chemical components in AR, which promotes the development of research methods to study the constituents of traditional Chinese medicine. According to the UPLC‐Q‐TOF‐MS combined with data post‐processing, we summarized the mass fragmentation rules of the chemical constituents of the triterpenoids of AR. Finally, twenty‐five triterpene compounds of AR were identified. The method established in this study achieved the rapid classification and identification of chemical components in AR. [ABSTRACT FROM AUTHOR]

Summary: Purpose: To analyze and compare differences in facial skin surface lipids (SSL) between 18‐ to 25‐year‐old males and females. Methods: Ultra‐performance liquid chromatography quadrupole time of flight mass spectrometry (UPLC‐Q‐TOF‐MS) technology was used to measure the facial SSL composition of 18‐ to 25‐year‐old males and females. Measurement results were combined with the orthogonal projections to latent structures discriminant analysis (OPLS‐DA) model for analysis and comparisons, and differences in lipids with significance were selected. Results: There were significant differences in facial SSL composition between 18‐ to 25‐year‐old males and females. Under selected conditions, 37 types of lipids with significant differences were obtained (P ≤ .05). All of them had higher content in females, and primarily included ceramides (Cers), glucosylceramide (GlcCer), phosphatidylserine (PS), phosphatidylcholine (PC), and others. Conclusions: There are significant differences in facial SSL between 18‐ to 25‐year‐old males and females. [ABSTRACT FROM AUTHOR]

Abstract: Xian‐Ling‐Gu‐Bao capsule (XLGB), a well‐known traditional Chinese medicine prescription, has been used for the prevention and treatment of osteoporosis. The safety and efficacy of XLGB have been confirmed based on the principle of evidence‐based medicine. XLGB is usually administered orally, after which its multiple components are brought into contact with intestinal microflora in the alimentary tract and biotransformed. However, investigations on the comprehensive metabolic profile of XLGB are absent. In this study, 12 representative compounds bearing different typical structures (including iridoid glycosides, prenylated flavonol glycosides, prenylated flavonoids, triterpenoid saponins, steroidal saponins, coumarins and monoterpene phenols) were selected and then investigated for their biotransformation in rat intestinal microflora. In addition, the metabolic profile of XLGB in rat intestinal microflora was investigated by ultra‐performance liquid chromatography coupled with quadrupole time‐of‐flight tandem mass spectrometry. As a result, a total of 87 biotransformation components were identified from incubated solutions of 12 representative compounds and XLGB, which underwent 16 metabolic reactions (including deglycosylation, glycosylation, dehydrogenation, hydrogenation, oxidation, epoxidation, hydroxylation, dehydration, hydration, hydrolysis, methylation, isomerization, cyclization, pyrolysis reaction, amino acid conjugation and nucleophilic addition reaction with NH3). This demonstrated that the deglycosylation reaction by cleavage of the sugar moieties is the main metabolic pathway of a variety of glycosides, including prenylated flavonol glycosides, coumarin glycosides, iridoid glycosides and saponins. In addition, compared with the biotransformation of 12 representative compounds, a different biotransformed fate was observed in the XLGB incubated samples of rat intestinal microflora. It is worth noting that the amino acid conjugation was first discovered in the metabolism of prenylated flavonol glycosides in rat intestinal microflora. [ABSTRACT FROM AUTHOR]

Pulsatilla chinensis (Bunge) Regel is commonly used in Asia, and anemoside B4 (AB4) is its major saponin, with diverse pharmaceutical effects. Previous studies showed that intestinal flora plays an important role in the metabolism of herbs administered orally. In this study, the metabolic profile of AB4 with microflora in rat small and large intestines in vitro was investigated. Gut microflora was collected from different intestinal segments and anaerobically incubated with AB4 at 37°C for 24, 48, 72 and 96 h, respectively. A total of 10 metabolites were detected and identified by ultra- performance liquid chromatography/quadrupole time-of-flight mass spectrometry, involving the products of oxygenation and deglycosylation reactions. Gut microflora in the large intestine generated more comprehensive metabolic pathways, which appears to be attributable to the wider range of bacterial types and numbers of bacteria. Human cancer cell lines SMMC-7721, Hela and MCF-7 were treated with metabolite pools by MTT assay, together with M6 as the greatest deglycosylation product. As a result, M6 exhibited a reduction in cell viability of SMMC-7721 with an IC50 value of 22.28 ± 1.26 μg/mL. The present study provided scientific evidence for AB4 metabolism in small and large intestines, which is helpful to reveal the active forms of AB4 in vivo. [ABSTRACT FROM AUTHOR]

Prim -O-glucosylcimifugin (PGCN) and cimifugin (CN) are major constituents of Radix Saposhnikoviae that have antipyretic, analgesic and anti-inflammatory pharmacological activities. However, there were few reports with respect to the metabolism of PGCN and CN in vitro. In this paper, we describe a strategy using ultra-performance liquid chromatography quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF-MS) for fast analysis of the metabolic profile of PGCN and CN in human liver microsomes. In total, five phase I metabolites of PGCN, seven phase I metabolites and two phase II metabolites of CN were identified in the incubation of human liver microsomes. The results revealed that the main phase I metabolic pathways of PGCN were hydroxylation and hydrolysis reactions. The phase I metabolic pathways of CN were found to be hydroxylation, demethylation and dehydrogenation. Meanwhile, the results indicated that O-glucuronidation was the major metabolic pathway of CN in phase II metabolism. The specific UDP-glucuronosyltransferase (UGT) enzymes responsible for CN glucuronidation metabolites were identified using recombinant UGT enzymes. The results indicated that UGT1A1, UGT1A9, UGT2B4 and UGT2B7 might play major roles in the glucuronidation of CN. Overall, this study may be useful for the investigation of metabolic mechanism of PGCN and CN, and it can provide reference and evidence for further pharmacodynamic experiments. Copyright © 2016 John Wiley & Sons, Ltd. [ABSTRACT FROM AUTHOR]

In our previous studies, caudatin-2,6-dideoxy-3- O-methy- β-d- cymaropyranoside (CDMC) was for the first time isolated from Cynanchum auriculatum Royle ex Wightand and was reported to possess a wide range of biological activities. However, the routes and metabolites of CDMC produced by intestinal bacteria are not well understood. In this study, ultra-performance liquid chromatography/quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF-MS) technique combined with MetabolynxTMsoftware was applied to analyze metabolites of CDMC by human intestinal bacteria. The incubated samples collected for 48 h in an anaerobic incubator and extracted with ethyl acetate were analyzed by UPLC-Q-TOF-MS within 12 min. Eight metabolites were identified based on MS and MS/MS data. The results indicated that hydrolysis, hydrogenation, demethylation and hydroxylation were the major metabolic pathways of CDMC in vitro. Seven strains of bacteria including Bacillus sp. 46, Enterococcus sp. 30 and sp. 45, Escherichia sp. 49A, sp. 64, sp. 68 and sp. 75 were further identified using 16S rRNA gene sequencing owing to their relatively strong metabolic capacity toward CDMC. The present study provides important information about metabolic routes of CDMC and the roles of different intestinal bacteria in the metabolism of CDMC. Moreover, those metabolites might influence the biological effect of CDMC in vivo, which affects the clinical effects of this medicinal plant. Copyright © 2015 John Wiley & Sons, Ltd. [ABSTRACT FROM AUTHOR]

In this study, a rapid and sensitive method by ultra-performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry, and MetabolynxTM software with mass defect filter technique was developed for screening and identification of the metabolites in rat plasma after oral administration of Shen-Song-Yang-Xin capsule (SSYX). A total of 92 SSYX-related xenobiotics were identified or characterized, including 45 prototypes and 47 metabolites. The results indicated that the absorbed constituents and metabolites mainly came from benzocyclooctadiene lignans, tanshinones, isoquinoline alkaloids and triterpenic acids, while phase I reactions (e.g. hydrogenation, hydroxylation, demethylation) and phase II reaction (glucuronidation) were the main metabolic pathways of these ingredients in SSYX. This is the first study on metabolic profiling of SSYX in rat plasma after oral administration. Furthermore, these findings provide useful information on the potential bioactive compounds, and enhance our understanding of the action mechanism of SSYX. Copyright © 2015 John Wiley & Sons, Ltd. [ABSTRACT FROM AUTHOR]

The two morphologically similar microalgae NMBluh014 and NMBluh-X belong to two different strains of Nannochloropsis oceanica. They possess obviously different feeding effects on bivalves, but are indistinguishable by 18S rRNA and morphological features. In this work, lipidomic analysis followed by principal component analysis and orthogonal projections to latent structures discriminant analysis provided a clear distinction between these strains. Metabolites that definitively contribute to the classification were selected as potential biomarkers. The most important difference in polar lipids were sulfoquinovosyldiacylglycerol (containing 18:1/16:0 and 18:3/16:0) and monogalactosyldiacylglycerol (containing 18:3/16:3 and 20:5/14:0), which were detected only in NMBluh-X. Additionally, an exhaustive qualitative and quantitative profiling of the neutral lipid triacylglycerol ( TAG) in the two strains was carried out. The predominant species of TAG containing 16:1/16:1/16:1 acyl groups was detected only in NMBluh-X with a content of ~93.67 ± 11.85 nmol · mg−1 dry algae at the onset of stationary phase. Meanwhile, TAG containing 16:0/16:0/16:0 was the main TAG in NMBluh014 with a content of 40.25 ± 3.92 nmol · mg−1. These results provided the most straightforward evidence for differentiating the two species. The metabolomic profiling indicated that NMBluh-X underwent significant chemical and physiological changes during the growth process, whereas NMBluh014 did not show such noticeable time-dependent metabolite change. This study is the first using Ultra Performance Liquid Chromatography coupled with Electrospray ionization-Quadrupole-Time of Flight Mass Spectrometry (UPLC-Q-TOF-MS) for lipidomic profiling with multivariate statistical analysis to explore lipidomic differences of plesiomorphous microalgae. Our results demonstrate that lipidomic profiling is a valid chemotaxonomic tool in the study of microalgal systematics. [ABSTRACT FROM AUTHOR]

BACKGROUND The mung bean ( Vigna radiata) is a key food crop in much of Asia and contains plentiful biological activities to prevent human disease. Mung bean sprouts have more plentiful metabolites and activities after germination. RESULTS The metabolite profile of polyphenols in the germination process was described using the methods of ultra-high-performance liquid chromatography coupled with time-of-flight mass spectrometry and partial least squares discriminant analysis. Sprouts from different periods were clearly discriminated from each other. Eight flavonoids - vitexin, isovitexin, rutin, kaempferol 3- O-rutinoside, isoquercitrin, genistein, daidzein and isorhamnetin - and two phenolic acids - shikimic acid and caffeic acid - were thought to be chemical markers of the sprouts. The method of high-performance liquid chromatography with diode array detection was established to quantitatively analyze the eight chemical markers of flavonoids, and provides good linearity, repeatability, intra- and inter-day precision, accuracy and recovery. The main metabolic and transformation pathways of the polyphenols in the germination process were discussed. CONCLUSION The proposed method is sensitive, rapid and robust. Understanding the complete profile of polyphenol metabolites in the germination process may be useful for better utilizing mung beans sprouts as the raw materials of functional food, health products and cosmetics. © 2013 Society of Chemical Industry [ABSTRACT FROM AUTHOR]

ABSTRACT We elucidated the structure and metabolite profile of eleutheroside B, a component derived from the extract of Acanthopanax senticosus Harms, after oral administration of the extract in rats. Samples of rat plasma were collected and analyzed by selective high-resolution liquid chromatography/quadrupole time-of-flight mass spectrometry (UPLC/Q-TOF MS) automated data analysis method. A total of 11 metabolites were detected: four were identified, and three of those four are reported for the first time here. The three new plasma metabolites were identified on the basis of mass fragmentation patterns and literature reports. The major in vivo metabolic processes associated with eleutheroside B in A. senticosus include demethylation, acetylation, oxidation and glucuronidation after deglycosylation. A fairly comprehensive metabolic pathway was proposed for eleutheroside B. Our results provide a meaningful basis for drug discovery, design and clinical applications related to A. senticosus in traditional Chinese medicine. Copyright © 2012 John Wiley & Sons, Ltd. [ABSTRACT FROM AUTHOR]

Patrinia villosa (Thunb.) Juss. (PVJ) is described as pungent, bitter and slightly cold in Chinese medicine, and is associated with the large intestine, stomach and liver meridians. The preliminary experiments of our research team proved that PVJ total flavonoids have excellent inhibitory effects on liver cancer cells. The present experiment uses the UPLC–Q‐TOF–MS technology and serum pharmacochemistry methods to analyze the chemical components in vitro and in vivo of PVJ antiliver tumors. A total of 14 chemical components were identified in the total flavonoids extract of PVJ, and it is mainly composed of flavonoids, flavonones, flavonols and phenolic acids. At the same time, seven prototypical components and seven metabolic components were detected in the drug‐containing plasma. Hydrocaffeate and scutellarein are the phase I metabolites of caffeic acid and scutellarin, respectively. Sulfated apigenin, sulfated luteolin, sulfated kaempferol and methylated kaempferol are the II phase metabolites of apigenin, luteolin, kaempferol, respectively. The experiment provides a reference for the research and development of antitumor drug candidates, and provides a basis for revealing the bioactive components of PVJ and the antitumor mechanism. [ABSTRACT FROM AUTHOR]