UPLC-QTOF-MS based metabolomics unravels the modulatory effect of ginseng water extracts on rats with Qi-deficiency.

Ginseng is commonly used as a nutritional supplement and daily wellness product due to its ability to invigorate qi. As a result, individuals with Qi-deficiency often use ginseng as a health supplement. Ginsenosides and polysaccharides are the primary components of ginseng. However, the therapeutic effects and mechanisms of action of these components in Qi-deficiency remain unclear. This study aimed to determine the modulatory effects and mechanisms of ginseng water extract, ginsenosides, and ginseng polysaccharides in a rat model of Qi-deficiency using metabolomics and network analysis. The rat model of Qi-deficiency was established via swimming fatigue and a restricted diet. Oral administration of different ginseng water extracts for 30 days primarily alleviated oxidative stress and disrupted energy metabolism and immune response dysfunction caused by Qi-deficiency in rats. Ultra-high-performance liquid chromatography combined with quadrupole time-of-flight mass spectrometry (UPLC-QTOF-MS) was used for untargeted serum metabolomic analysis. Based on the analysis results, the active constituents of ginseng significantly reversed the changes in serum biomarkers related to Qi-deficiency in rats, particularly energy, amino acid, and unsaturated fatty acid metabolism. Furthermore, analysis of the metabolite-gene network suggested that the anti-Qi-deficiency effects of the ginseng components were mainly associated with toll-like receptor (TLR) signaling and inflammatory response. Additional verification revealed that treatment with the ginseng components effectively reduced the inflammatory response and activation of the myocardial TLR4/NF-κB pathway induced by Qi-deficiency, especially the ginseng water extracts. Therefore, ginseng could be an effective preventive measure against the progression of Qi-deficiency by regulating metabolic and inflammatory responses.

Integrated ultra-high-performance liquid chromatography coupled with quadrupole-orbitrap mass spectrometry-based components analysis and network pharmacology strategy of Gancao Xiexin Decoction in treating gastric ulcer.

Gancao Xiexin Decoction (GCXXD) is a traditional Chinese decoction that is often used in treating gastric ulcers. However, the substance basis and mechanism of action remain unclear. In this study, in vivo and in vitro components of GCXXD were analyzed by ultra-high-performance liquid chromatography coupled with quadrupole-orbitrap mass spectrometry. The compound Discover platform was used to ultimately enable rapid identification of compounds. Acquire X intelligent data acquisition technology software was innovatively adopted. In the process of collecting drug-containing plasma, all components detected in blank plasma samples were excluded to eliminate the interference and influence of endogenous components in plasma, making the analysis results more accurate and reliable. At the same time, the possibility of selecting precursor parent ions with low concentration levels within the chromatographic peak can be increased, improving the coverage and integrality of the detection of components in vivo. Also, the targeted network pharmacology strategy combined with molecular docking was established to explore the mechanism of GCXXD in treating gastric ulcers. As a result, 113 components were identified, 41 of which could enter the bloodstream and exert therapeutic effects in vivo. The main effective components are glycyrrhizic acid, 6-gingerol, jatrorrhizine, wogonin, palmatine, and liquiritigenin, main targets in vivo were related to ALB, IL6, and VEGF, which play an important role in anti-inflammatory and promoting angiogenesis. In summary, this study adopted a comprehensive analysis strategy to reveal the pharmacodynamic material basis and mechanism of GCXXD against gastric ulcers, providing a scientific basis for its clinical application.

UPLC-Q-TOF/MS based serum and urine metabolomics strategy to analyze the mechanism of nervonic acid in treating Alzheimer's disease.

Nervonic acid is a natural component of breast milk and is frequently used as a food additive due to its excellent neuroprotective effects. Although it has been reported that nervonic acid may play a role in the recovery of human cognitive impairment, its specific mechanism of action is still unclear. In this study, the results of serum biochemical indexes showed that nervonic acid improved inflammation and reduced amyloid ß peptide (Aß) deposition and tau protein phosphorylation in Alzheimer's disease (AD) rats. Subsequently, we further used a metabolomics approach to investigate the potential mechanism of action of nervonic acid in the treatment of AD. The results of serum and urine metabolomics study showed that the intervention of nervonic acid significantly reversed the metabolic profile disorder in AD rats. A total of 52 metabolites were identified. They mainly involved linoleic acid metabolism, alpha-linolenic acid metabolism, phenylalanine metabolism and arachidonic acid metabolism, and all these metabolic pathways were associated with the emergence of inflammation in vivo. It suggests that the therapeutic effect of nervonic acid on AD is likely to be produced by ameliorating inflammation. The results obtained in this study provide new insights into the mechanism of nervonic acid treatment of AD and lay a foundation for the clinical application of nervonic acid in the treatment of Alzheimer's disease.

An integrated approach based on ultra-performance liquid chromatography-quadrupole time-of-flight mass spectrometry, network pharmacology, and molecular docking to study the key effective compounds and mechanism of action of Platycodi Radix in the treatment of chronic obstructive pulmonary disease.

Platycodi Radix (PR) is a valuable herb that is widely used in the treatment of chronic obstructive pulmonary disease in clinics. However, the mechanism of action for the treatment of chronic obstructive pulmonary disease remains unclear due to the lack of in vivo studies. Our study established a novel integrated strategy based on ultra-performance liquid chromatography coupled with time-of-flight mass spectrometry, network pharmacology, and molecular docking to systematically analyze the tissue distribution and active compounds of PR in vivo and the therapeutic mechanism of chronic obstructive pulmonary disease. First, tissue distribution studies have shown that the lung is the organ with the highest distribution of PR compounds. Subsequently, network pharmacology results showed that the tumor necrosis factor signaling pathway, interleukin-17 signaling pathway, and mitogen-activated protein kinase signaling pathway were the critical mechanisms of PR against chronic obstructive pulmonary disease. Ultimately, molecular docking results showed that the key targets were stably bound to the corresponding active compounds of PR. Our study is of great significance for the screening of the key effective compounds and the study of the mechanism of action in traditional Chinese medicine and provides data to support the further development and utilization of PR.

Therapeutic effect of Eleutherococcus senticosus (Rupr. & Maxim.) Maxim. leaves on ischemic stroke via the microbiota-gut-brain axis.

Eleutherococcus senticosus (Rupr. & Maxim.) Maxim. leaves (ESL) are widely used to treat ischemic stroke (IS); however, the specific mechanism remains unclear. The microbiota-gut-brain axis plays a critical role in IS and has become a potential therapeutic target. This study aimed to reveal and verify the therapeutic effect of ESL on IS through the microbiota-gut-brain axis. Ultra-high-performance liquid chromatography coupled with mass spectrometry-based untargeted/targeted metabolomics combined with 16S rRNA microbiota sequencing strategy were used to investigate the regulatory effect of ESL on the metabolism and intestinal microenvironment after IS. Lactobacillus reuteri and Clostridium butyricum were used to treat rats with IS to verify that elevated levels of probiotics are key factors in the therapeutic effect of ESL. The results showed that IS significantly altered the accumulation of 41 biomarkers, while ESL restored their concentrations back to normal. Moreover, ESL alleviated the dysbiosis of gut microbiota brought on by IS, by reducing the abundance of pathogens and increasing the abundance of probiotics (e.g., Lactobacillus reuteri and Clostridium butyricum); this could reduce post-stroke injury, thereby having a certain protective effect on IS. This study reveals that ESL plays an important role in treating IS through the microbiota-gut-brain axis, maintaining metabolic homeostasis in vivo.

Interaction between major catechins and umami amino acids in green tea based on electronic tongue technology.

Umami amino acids inhibit the bitter and astringent taste presentation of catechins, which is essential for the taste regulation of green tea. In this study, the concentration-intensity trends and taste threshold properties of major catechin monomers were investigated using an electronic tongue. The taste and chemical structure interactions between the ester-type catechins and theanine, glutamic acid (Glu), and aspartic acid (Asp) were further analyzed by in vitro simulation and analysis of their reciprocal chemical structures. The results showed that the bitterness and astringency of the major catechin monomers increased with increasing concentration, and their bitterness thresholds and their electron tongue response values were higher than those of the astringent values, while the bitterness and astringency of the ester-type catechins were higher than those of the nonester type. The three amino acids inhibited the bitterness intensity of ester catechins (epigallocatechin gallate, epicatechin gallate, and gallocatechin gallate) at different concentrations, and the effects on the astringency intensity of ester catechins were complicated. Ester catechins significantly enhanced the umami intensity of theanine, Glu, and Asp at different concentrations. Their reciprocal chemical structures showed that hydrogen bonding was the main interaction force between the three ester-type catechins and the umami amino acids, with theanine and Glu interacting more strongly with ester-type catechins than Asp, and Glu having a lower binding energy to ester-type catechins, which bonded more easily.

In-depth investigation of the mechanisms of Schisandra chinensis polysaccharide mitigating Alzheimer's disease rat via gut microbiota and feces metabolomics.

Schisandra chinensis (S. chinensis) is an herbal medicine used for the treatment of Alzheimer's disease (AD). The purified polysaccharide fraction, namely SCP2, was previously isolated from S. chinensis crude polysaccharide (SCP) and its structure and in vitro activity were investigated. However, the in vivo activity of SCP2 and its potential mechanism for the treatment of AD have yet to be determined. This study used a combination of microbiomics and metabolomics to comprehensively explore the microbiota and metabolic changes in AD rats under SCP2 intervention, with the aim of elucidating the potential mechanisms of SCP2 in the treatment of AD. SCP2 showed significant therapeutic effects in AD rats, as evidenced by improved learning and memory capacity, reduced neuroinflammation, and restoration of the integrity of the intestinal barrier. Fecal metabolomic and microbiomic analyses revealed that SCP2 significantly modulated 19 endogenous metabolites and reversed gut microbiota disorders in AD rats. Moreover, SCP2 significantly increased the content of short-chain fatty acid (SCFAs) in the AD rats. Correlation analysis showed a significant correlation between gut microbes, metabolites and the content of SCFAs. Collectively, these findings will provide the basis for further development of SCP2.

An integrated study on the comprehensive mechanism of Schisandra chinensis polysaccharides mitigating Alzheimer's disease in rats using a UPLC-Q-TOF-MS based serum and urine metabolomics strategy.

As a well-known traditional Chinese medicine and functional food, Schisandra chinensis (S. chinensis) has been proved to possess excellent neuroprotective effects, and particularly the role of the polysaccharide fraction in neuroprotection has been increasingly emphasized. The aim of this study was to investigate the therapeutic effects and potential mechanism of action of the homogeneous polysaccharide SCP2, isolated and purified from S. chinensis polysaccharide (SCP), on Alzheimer's disease (AD) rats based on a holistic metabolomics approach in serum and urine. The results of the pharmacodynamics study showed that SCP2 significantly improved Aß25-35-induced cognitive dysfunction, improved oxidative damage and reduced Aß deposition in the hippocampus. The holistic metabolomics results of serum and urine showed that the intervention with SCP2 significantly reversed the metabolic profile disorder in AD rats. A total of 40 metabolites (21 serum metabolites and 19 urine metabolites) were identified, which were mainly involved in linoleic acid metabolism, alpha-linolenic acid metabolism and arachidonic acid metabolism. The results obtained in this study will provide new insights into the mechanisms of SCP2 in the treatment of AD and provide a basis for the subsequent structure-activity studies of SCP2.

Application of an integrated loach-plant-substrate-microbes non-aerated saturated vertical flow constructed wetlands: Mechanisms of pollutants removal and greenhouse gases reduction.

This study established an integrated loach-plant-substrate-microbes non-aerated saturated vertical flow constructed wetlands (VFCWs) to enhance pollutants removal efficiencies and reduce greenhouse gas emissions simultaneously. The results of the VFCWs experiment indicated that the removal efficiencies of chemical oxygen demand, total phosphorous, and total nitrogen in loach systems were significantly higher than those of non-loach systems, achieving 59.16%, 35.98%, and 40.96%, respectively. The CH4 and N2O emission fluxes were also significantly reduced in the integrated system, resulting in lower global warming potential (GWP) and GWP per unit of pollutants removal. Loaches promoted the transportation of oxygen, facilitated the re-contact and utilization of sediments, reduced CH4 emission, and enhanced nitrogen conversion and phosphorus accumulation. Increased bioavailable carbon and nitrate-nitrogen in the integrated system improved the abundance of denitrifying bacteria, which supported complete denitrification, reducing N2O emissions with high pollutant removal.

A multidimensional strategy to rapidly identify the chemical constituents in Shengxian Decoction by using ultra-performance liquid chromatography coupled with ion mobility spectrometry quadrupole time-of-flight mass spectrometry.

As a well-known traditional Chinese medicine formula, the chemical constituents of Shengxian Decoction still remain unclear due to its complexity. In this study, a multidimensional strategy based on ultra-performance liquid chromatography coupled with ion mobility spectrometry quadrupole time-of-flight mass spectrometry and informatics UNIFI platform was applied to achieve rapid and comprehensive identification of the complex composition of Shengxian Decoction. Data-independent acquisition, fast data-directed analysis, and high-definition MSE were used to obtain more and cleaner mass spectrum information. As a result, a total of 120 compounds including 74 saponins, 17 flavonoids, 7 cinnamic acid derivatives, 8 triterpenoids, and 14 others were identified or tentatively characterized by high-resolution molecular mass, fragment ions, and collision cross-section values. Furthermore, high-definition MSE was used to identify six pairs of co-eluting isomers that could not be detected from conventional data-independent acquisition and fast data-directed analysis. This research strategy has a certain potential for the analysis of other compound formulae and lays the foundation for the study of traditional Chinese medicine efficacy.

The impact of Rhodiola rosea on biomarkers of diabetes, inflammation, and microbiota in a leptin receptor-knockout mouse model.

Type 2 diabetes is the most prevalent endocrine disease in the world, and recently the gut microbiota have become a potential target for its management. Recent studies have illustrated that this disease may predispose individuals to certain microbiome compositions, and treatments like metformin have been shown to change gut microbiota and their associated metabolic pathways. However, given the limitations and side effects associated with pharmaceuticals currently being used for therapy of diabetes, there is a significant need for alternative treatments. In this study, we investigated the effects of a root extract from Rhodiola rosea in a Leptin receptor knockout (db/db) mouse model of type 2 diabetes. Our previous work showed that Rhodiola rosea had anti-inflammatory and gut microbiome-modulating properties, while extending lifespan in several animal models. In this study, treatment with Rhodiola rosea improved fasting blood glucose levels, altered the response to exogenous insulin, and decreased circulating lipopolysaccharide and hepatic C-reactive protein transcript levels. We hypothesize that these changes may in part reflect the modulation of the microbiota, resulting in improved gut barrier integrity and decreasing the translocation of inflammatory biomolecules into the bloodstream. These findings indicate that Rhodiola rosea is an attractive candidate for further research in the management of type 2 diabetes.

Metabolomics analysis reveals the renal protective effect of Panax ginseng C. A. Mey in type 1 diabetic rats.

The dry root and rhizome of Panax ginseng C. A. Mey has garnered much interest owing to its medicinal properties against diabetes and cardiovascular diseases. In this study, an ultra-high performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry (UHPLC-Q-TOF-MS)-based metabolomics approach was used to illustrate the therapeutic mechanisms of ginseng extract on the serum and urinary metabolic profiles in streptozotocin-induced type 1 diabetes mellitus (T1DM) rats. Pharmacological and renal parameters in response to the administration of ginseng were also evaluated. In total, 16 serum endogenous metabolites and 14 urine endogenous metabolites, including pyruvic acid, indoleacetic acid, and phenylacetylglycine, were identified as potential biomarkers for diabetes. Pathway enrichment and network analysis revealed that the biomarkers modulated by ginseng were primarily involved in phenylalanine and pyruvate metabolism, as well as in arginine biosynthesis. Moreover, the levels of several renal injury-related biomarkers in T1DM rats were significantly restored following treatment with ginseng. The administration of the extract helped maintain tissue structure integrity and ameliorated renal injury. The findings suggest that the regulatory effect of ginseng extract on T1DM involves metabolic management of diabetic rats, which subsequently attenuates T1DM-induced early renal dysfunction.

Multiresidue screening of pesticides in Panax Ginseng C. A. Meyer by ultra-high-performance liquid chromatography with quadrupole time-of-flight mass spectrometry.

In this study, an efficient screening method based on a modified quick, easy, cheap, effective, rugged, and safe extraction method combined with ultra-high-performance liquid chromatography coupled to tandem quadrupole time-of-flight mass spectrometry was established for the determination of 90 pesticides residues in Panax Ginseng. The accuracy of the method was then verified by analyzing the false positive rate and the screening detection limit in Ginseng. The results revealed that the screening detection limit of 33 of 90 pesticide residues were 0.01 mg·kg-1 , 22 species were 0.05 mg·kg-1 , 11 species were 0.10 mg·kg-1 , 8 species were 0.20 mg·kg-1 , and another 16 species were greater than 0.20 mg·kg-1 . A total of 73 pesticides were ultimately suitable to be practically applied for rapid analysis of pesticide residues in Ginseng. Finally, the established method was used to analyze the pesticide residues in 35 Ginseng samples available on the market. And the residual of dimethomorph, azoxystrobin, tebuconazole, and pyraclostrobin was relatively severe in Ginseng samples. This work expanded the range of pesticides detected and provided a rapid, effective method for pesticides screening in Ginseng.

Incompatible effects of Panax ginseng and Veratrum nigrum on estrogen decline in rats using metabolomics and gut microbiota.

Panax ginseng (PG) and Veratrum nigrum (VN) are the most representative incompatibility herb pair in traditional Chinese medicine (TCM). This theory is derived from long-term clinical practice and has been applied for thousands of years. However, its mechanism has not yet been clearly investigated. The purpose of this work is to examine the incompatible effects of PG and VN on estrogen decline in rats to better understand the adverse effects of inappropriate herbal combinations using metabolomics and gut microbiota. The ovariectomized rats were administered with PG, VN and their combination decoction decoction intragastrically. After the combination of PG and VN, the improvement of depression-like behavior, neurotransmitter of brain, serum estrogen levels on ovariectomized rats was decreased; the regulation of PG on eight metabolic biomarkers and four intestinal bacteria was reduced by metabolomic and gut microbiota analysis. In addition, the correlation analysis revealed that the above four gut flora showed a relative trend with the significant metabolites of Pantothenic acid, 4, 6-Dihydroxyquinoline, Chenodeoxycholic acid and Caprylic acid. They were involved in tryptophan metabolism, pantothenic acid and coenzyme A biosynthesis, fatty acid biosynthesis and primary bile acid biosynthesis. These results provide further insight into the pathway by which PG and VN combine to reduce the therapeutic effects of estrogen decline. It is helpful to comprehend the incompatible mechanisms of PG and VN.

An integrated strategy using LC-MS/MS combined with in vivo microdialysis for the simultaneous determination of lignans of Schisandra chinensis (Turcz.) Baill. Fructus and endogenous neurotransmitters: application in pharmacokinetic and pharmacodynamic studies.

Schisandra chinensis (Turcz.) Baill Fructus (SCF) is the ripe fruit of Schisandra chinensis (Turcz.) Baill, and is often used as a neuroprotective drink. Modern pharmacological studies have shown that lignans are the main bioactive components responsible for neuroprotection and have potential in the treatment of Alzheimer's disease (AD). However, the mechanism of action of SCF in the treatment of AD from the pharmacokinetics-pharmacodynamics (PK-PD) perspective remains not well established. The purpose of this study is to investigate and compare the pharmacokinetic differences of lignans in normal and AD rats, as well as to investigate their effects on neurotransmitters and their role in the treatment of AD. To achieve this goal, an integrated strategy using LC-MS/MS combined with in vivo microdialysis for the simultaneous determination of lignans of SCF and endogenous neurotransmitters has been developed and validated. The results show that the pharmacokinetic behaviors of ten lignans in the AD group were significantly different from those in the normal group. The AD group had better absorption and slower elimination than the normal group. In addition, the pharmacodynamic results of the Morris water maze (MWM) test, biochemical tests, histopathological examination, as well as immunohistochemistry analysis showed that lignans could improve the learning and memory of AD rats. The oral administration of SCF could restore the levels of the neurotransmitter parameters; seven neurotransmitters showed clockwise or counterclockwise changes with the four lignans in the hippocampal region. Taken together, the PK and PD studies based on in vivo microdialysis sampling might offer novel insights into the mechanisms of action of SCF against AD.

Based on urine metabolomics to study the mechanism of Qi-deficiency affecting type 2 diabetes rats using ultra-high-performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry.

Qi-deficiency also called energy deficiency, which approximates to the term of sub-health in contemporary medical theory. Diabetes is similar to the symptoms of "xiaoke" in traditional Chinese medicine (TCM) which is linked with Qi-deficiency. However, the mechanism of Qi-deficiency on type 2 diabetes (T2D) has not been completely elucidated. In this study, a model on Qi-deficiency T2D rat was established by using diet with high fat and high sugar and small-dose STZ induction combined with exhaustive swimming, and the model was evaluated by pathological section, hematological index and serum biochemical parameters. Applying urine metabolomics based on ultra-high-performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry to explore the underlying molecular mechanism of Qi-deficiency on T2D and 32 urinary metabolites were identified as prospective biomarkers for Qi-deficiency T2D rats. Metabolic pathway analysis indicated that synthesis and degradation of ketone bodies, starch and sucrose metabolism, phenylalanine metabolism, arachidonic acid metabolism, butanoate metabolism and TCA cycle, etc., were closely related to potential mechanisms of Qi-deficiency on T2D. The metabolomics results can provide reliable data support for complex TCM syndrome diagnosis.

Pharmacokinetic and metabolomics approach based on UHPLC-MS to evaluate therapeutic effect of lignans from S. Chinensis in alzheimer's disease.

Lignans from Schisandra chinensis (Turcz.) Baill (LFS) has been proved to improve impaired cognitive ability thereby show potential in treating Alzheimer's disease (AD). In this study, UHPLC-Q-TOF-MS and UHPLC-QQQ-MS were adopted cooperatively to establish a method synchronously detecting 10 kinds of LFS monomers in rat plasma samples. And this method was further applied for pharmacokinetic study to compare the metabolism of LFS in normal and AD rats. The results indicated that AD rats showed an observably better absorption of LFS compared to normal rats. Based on time-varying plasma concentration of LFS, metabolomics was used to establish a plasma concentration-time-endogenous metabolite connection. In total 54 time-varying endogenous metabolites were screened and most of which were closely associated with AD. And LFS exerted a concentration dependent regulating effect to most of these metabolites. Through biomarker related pathways and biological function analysis, LFS might treat AD through neuroprotection, antioxidant damage and regulating the metabolism of unsaturated fatty acids. This is the first study connecting LFS absorbtion and endogenous metabolite changes with the time lapse. The pharmacokinetics and metabolic profile differences between normal and AD rats were firstly investigated as well. This study provides a novel perspective in exploring the effect and mechanism of LFS in treating AD.

Mass spectrometry-based serum lipidomics strategy to explore the mechanism of Eleutherococcus senticosus (Rupr. & Maxim.) Maxim. leaves in the treatment of ischemic stroke.

Eleutherococcus senticosus (Rupr. & Maxim.) Maxim. leaves (ESL) were reported to have neuroprotective function and are also used to treat cranial and cerebral traumas as a traditional Chinese medicine and food herbage plant. However, there has been no previous study on ESL treatment for stroke at the level of lipid disorders. To clarify the mechanism of ESL in treating ischemic stroke, this study was carried out from 3 aspects, namely, the regulation of lipid disorders, protection of the nervous system, as well as anti-inflammatory and antioxidant actions. This study established a lipidomics research strategy that was developed by UPLC-Q-TOF/MS analysis. The quantification of neurotransmitters in the serum and brain tissue of rats was performed using UPLC-TQ/MS. Also, we quantified the oxidative stress and inflammatory reaction by measuring the contents of SOD, MDA, TNF-α, IL-6, and IL-10 via the ELISA kits for serum and brain tissue. According to UPLC-Q-TOF/MS-based lipidomics analysis, 27 lipidomics biomarkers were identified in this study, including PC, PE, SM, and TG, which were distributed in various lipid metabolic pathways, including glycerophospholipid, linoleic acid, alpha-linolenic acid, glycerolipid, sphingolipid, and arachidonic acid metabolism pathways. By reversing the changes in the lipid content caused by the disease, ESL has a therapeutic effect on ischemic stroke. Furthermore, quantitative results of neurotransmitters indicated that they can be regulated by ESL. Finally, the results of ELISA showed that ESL can treat ischemic stroke to a certain extent by reducing the oxidative and inflammatory damage. Therefore, ESL may play a therapeutic role in the treatment of ischemic stroke in different ways. This research preliminarily revealed the mechanism of ESL in the treatment of ischemic stroke and provided support for the further application of ESL.

A strategy to comprehensively and quickly identify the chemical constituents in Platycodi Radix by ultra-performance liquid chromatography coupled with traveling wave ion mobility quadrupole time-of-flight mass spectrometry.

Quick identification of the complex composition of traditional Chinese medicine only through liquid-mass spectrometry technology is difficult. Especially the identification of isomers and co-eluting compounds is even more difficult. In this study, an approach of multidimensional data modes based on ultra-performance liquid chromatography coupled with traveling wave ion mobility quadrupole time-of-flight mass spectrometry was proposed to quickly and comprehensively identify the compounds in Platycodi Radix. First, data-independent acquisition, high-definition acquisition, and tandem mass spectrometry acquisition modes were used to acquire integrated multidimensional mass spectral data. Second, summarize the diagnostic ions of compounds according to the fragmentation pathway of references. Third, unknown compounds and isomers were identified via the UNIFI™ software with an in-house library. Finally, a total of 87 compounds were identified, seven compounds were explicitly identified by comparing the retention time and fragment ions with the references. Fourteen compounds were first detected in the Platycodi Radix, four of them tentatively were identified by comparing with previous literature, eight compounds were observed and reported for the first time by comparing typical fragmentation pathway with the known standard substances in this paper. This research strategy has a certain potential for the analysis of complex components of other traditional Chinese medicine.

A rapid protocol to distinguish between Citri Exocarpium Rubrum and Citri Reticulatae Pericarpium based on the characteristic fingerprint and UHPLC-Q-TOF MS methods.

Citri Exocarpium Rubrum (CER) and Citri Reticulatae Pericarpium (CRP) are used as common functional foods and traditional Chinese medicine (TCM). As different parts of the same fruit, CER and CRP have different effects in clinical applications. However, they are commonly confused due to the similarity of the chemical compounds and a lack of scientific method to distinguish them in the finished product. In this study, an ultra-high performance liquid chromatography-diode array detector (UHPLC-DAD) technique and an ultra-high performance liquid chromatography-quadrupole time-of-flight mass spectrometry (UHPLC-Q-TOF MS) method were employed to generate the characteristic fingerprint under the optimum analytical conditions. Principal component analysis (PCA) and orthogonal partial least squares discrimination analysis (OPLS-DA) were applied to represent different chemical markers for CER and CRP. 44 potential markers including 15 polymethoxylated flavanones (PMFs), 5 flavone-C-glycosides, 6 flavanone-O-glycosides, 3 flavonoid-O-glycosides, 8 organic acids, 5 limonoids and 2 alkaloids were successfully identified by using UNIFI software. The heat map showed that there were significant differences in the CER and CRP samples. Furthermore, 12 potential markers were screened out by characteristic fingerprint and UHPLC-Q-TOF MS methods and were analyzed by quantitative analysis of multicomponents by a single marker (QAMS) method. Finally, a prediction model based on the discovered chemical markers was established for discrimination between CER and CRP. Using these markers can significantly distinguish the unknown processed products of CER and CRP. In conclusion, an effective way to quickly and easily distinguish CER and CRP was successfully established based on the characteristic fingerprint and UHPLC-Q-TOF MS. It could also be a new strategy for analysis of different processed products of the same plant source.