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Mexico is considered one of the countries with the greatest diversity of the Salvia genus. A significant percentage of its species are known for their use in traditional medicine, highlighting their use as an analgesic. The objective of this work was to determine the chemical composition of the methanolic extracts of S. cinnabarina, S. lavanduloides and S. longispicata through untargeted metabolomics, as well as the in vivo evaluation of the antinociceptive effect and acute oral toxicity. The chemical profiling was performed using ultra-high performance liquid chromatography coupled with a high-resolution mass spectrometry (UPLC-ESI+/−-MS-QTOF) system and tentative identifications were performed using a compendium of information on compounds previously isolated from Mexican species of the genus. Pharmacological evaluation was carried out using the formalin test and OECD guidelines. The analysis of the spectrometric features of the mass/charge ratios of the three salvias shows that a low percentage of similarity is shared between them. Likewise, the putative identification allowed the annotation of 46 compounds, mainly of diterpene and phenolic nature, with only four compounds shared between the three species. Additionally, the extracts of the three salvias produced a significant antinociceptive effect at a dose of 300 mg/kg administered orally and did not present an acute oral toxicity effect at the maximum dose tested, indicating a parameter of LD50 > 2000 mg/kg. The exploration of the chemical profile of the three salvias by untargeted metabolomics shows that, despite being species with antinociceptive potential, they have different chemical profiles and therefore different active metabolites. [ABSTRACT FROM AUTHOR]

Functional dyspepsia (FD) is a common digestive disease. Jianwei Xiaoshi (JWXS) tablet is composed of Radix Pseudostellariae (TZS), Pericarpium Citri Reticulatae (CP), Rhizoma Dioscoreae (SY), fired Hordei Fructus Germinatus (CMY) and Crataegi Fructus (SZ). It is a commonly used drug in the treatment of FD in China and has good therapeutic effects. However, there is very little research about the substance basis and action mechanism of JWXS tablet. In this research, ultra‐high‐performance liquid chromatography‐mass spectrometry (UPLC‐MS) and network pharmacology were used to explore the substance basis and action mechanism of the JWXS tablet. Finally, 19, 79, 22, 22 and 39 constituents were identified in the extracts of TZS, CP, SY, CMY and SZ, respectively. Based on these findings, a total of 104 ingredients were identified in JWXS tablet and 29 potentially absorbed ingredients were detected in rat plasma. The results of network pharmacology indicated that the inhibition of gastric acid secretion, the regulation of gastrointestinal motility, inflammation and immune response were the key approaches for treating FD with JWXS tablet. The material basis and potential action mechanism of JWXS tablet in treating FD were comprehensively clarified for the first time. This study will improve our understanding of JWXS tablet. [ABSTRACT FROM AUTHOR]

Background/Objective: Senile pruritus (SP) is a prevalent disease that occurs in elderly individuals over the age of 60 and is characterized by the primary symptom of pruritus. The disease's pathogenesis is complex, and clinical practice mainly uses symptomatic treatment drugs. YGZ223 is a traditional Chinese medicine currently in clinical trials for treatment of SP. However, its chemical composition and pharmacological mechanism remain unclear. The purpose of this inquiry is to investigate the workings of YGZ223 in managing SP using network pharmacology, UPLC-MS, and molecular docking. Materials and Method: This investigation employs network pharmacology to anticipate the mode of operation of YGZ223 in alleviating SP, and UPLC-MS is applied to identify the chemical constituents. Molecular docking provides the binding strengths between principal constituents and targets, while animal experiments are performed to validate the antipruritic activity of YGZ223. Results: The compound prescription for SP contains formononetin and erysodienone as effective ingredients. These ingredients have the potential to impact pathways related to cancer, endocrine resistance, and the PI3K/AKT signaling pathway by regulating targets such as AKT1, EGFR, and mTOR. Formononetin and erysodienone have a considerable binding capacity with various targets, the former displaying the strongest binding with AKT1. Animal test results show that the YGZ223 group can significantly reduce the number of tickles in mice compared to the 4-Aminopyridine induced model group, and has a good anti-itch effect. Conclusion: This study demonstrates that YGZ223 has potential anti-SP activity due to multiple constituents, targets, and pathways, and thus lays the groundwork for development of novel therapeutic approaches for SP. [ABSTRACT FROM AUTHOR]

BACKGROUND: The present study focuses on the aroma and secondary metabolites profiling of three Pelargonium graveolens cultivars, baladi (GRB), sondos (GRS) and shish (GRSH), grown in Egypt. Utilizing a multiplex approach combining high resolution‐ultraperformance liquid chromatography (HR‐UPLC)/tandem mass spectrometry (MS/MS) and gas chromatography (GC)‐MS coupled with chemometrics, the study aims to identify and profile various secondary metabolites and aroma compounds in these cultivars. RESULTS: HR‐UPLC/MS/MS analysis led to the annotation of 111 secondary metabolites, including phenolics, flavonoids, terpenes and fatty acids, with several compounds being reported for the first time in geranium. Multivariate data analysis identified vinylanisole, dimethoxy‐flavonol, and eicosadienoic acid as discriminatory metabolites among the cultivars, particularly distinguishing the GRS cultivar in its phenolics profile. In total, 34 aroma compounds were detected using headspace solid‐phase microextraction coupled with GC‐MS, including alcohols, esters, ketones, ethers and monoterpene hydrocarbons. The major metabolites contributing to aroma discrimination among the cultivars were β‐citronellol in GRB, α‐farnesene in GRS and isomenthone in GRSH. CONCLUSION: The study provides a comprehensive profiling of the secondary metabolites and aroma compounds in the three Pelargonium graveolens cultivars. The GRS cultivar was identified as particularly distinct in both its phenolics and aroma profiles, suggesting its potential as a premium variety for cultivation and use. Future studies should focus on isolating and investigating the newly detected metabolites and exploring the biological effects of these compounds in food applications and other uses. © 2024 Society of Chemical Industry. [ABSTRACT FROM AUTHOR]

Abstract Background Schistosomiasis is still one of the most serious parasitic diseases. Evidence showed that the metabolite profile in serum can potentially act as a marker for parasitic disease diagnosis and evaluate disease progression and prognosis. However, the serum metabolome in patients with Schistosoma japonicum infection is not well defined. In this study, we investigated the metabolite profiles of patients with chronic and with advanced S. japonicum infection. Methods The sera of 33 chronic S. japonicum patients, 15 patients with advanced schistosomiasis and 17 healthy volunteers were collected. Samples were extracted for metabolites and analyzed with ultra-performance liquid chromatography-mass spectrometry (UPLC-MS). Results We observed significant differences in metabolite profiles in positive and negative ion modes between patients with advanced and chronic S. japonicum infection. In patients with chronic S. japonicum infection, 199 metabolites were significantly upregulated while 207 metabolites were downregulated in advanced infection. These differential metabolites were mainly concentrated in steroid hormone biosynthesis, cholesterol metabolism and bile secretion pathways. We also found that certain bile acid levels were significantly upregulated in the progression from chronic to advanced S. japonicum infection. In receiver operator characteristic (ROC) analysis, we identified three metabolites with area under the curve (AUC) > 0.8, including glycocholic (GCA), glycochenodeoxycholate (GCDCA) and taurochenodeoxycholic acid (TCDCA) concentrated in cholesterol metabolism, biliary secretion and primary bile acid biosynthesis. Conclusions This study provides evidence that GCA, GCDCA and TCDCA can potentially act as novel metabolite biomarkers to distinguish patients in different stages of S. japonicum infection. This study will contribute to the understanding of the metabolite mechanisms of the transition from chronic to advanced S. japonicum infection, although more studies are needed to validate this potential role and explore the underlying mechanisms. Graphical Abstract

Objective: Buyang-Huanwu Decoction is often used as an adjuvant therapy for ischemic stroke in clinical practice. At the same time, various laboratories have found that it has the potential to treat ischemic heart failure, lower extremity varicose veins, pulmonary hypertension, pulmonary fibrosis, and hyperlipidemia. Previous studies in our laboratory have found that different concentrations of ethanol were used to separate the polar components of Buyang-Huanwu decoction, and the therapeutic effects of each group on pulmonary fibrosis and hyperlipidemia were different. Therefore, we analyzed and explored Buyang Huanwu decoction and its products. Methods: The isolated components were obtained by treatment with absolute ethanol, 30% (v/v), 50% (v/v), 75% (v/v), and 90% (v/v) ethanol, and the components were analyzed by UPLC-MS. Results: The separation method used in our laboratory could well separate the components of Buyang Huanwu Decoction, and simply enrich carbohydrates, organic acids, phenylpropanoid compounds, lipids, nucleotides, and lignans. Conclusions: The products treated with different concentrations of ethanol have different therapeutic potentials. The high content components of 30% ethanol eluate and 50% ethanol eluate have good therapeutic effects on osteoarthritis and bone loss, while the high content components of the precipitate components and 75% eluate are more likely to be related to glucose and lipid metabolism disorders and cardiovascular diseases. [ABSTRACT FROM AUTHOR]

Background: Schistosomiasis is still one of the most serious parasitic diseases. Evidence showed that the metabolite profile in serum can potentially act as a marker for parasitic disease diagnosis and evaluate disease progression and prognosis. However, the serum metabolome in patients with Schistosoma japonicum infection is not well defined. In this study, we investigated the metabolite profiles of patients with chronic and with advanced S. japonicum infection. Methods: The sera of 33 chronic S. japonicum patients, 15 patients with advanced schistosomiasis and 17 healthy volunteers were collected. Samples were extracted for metabolites and analyzed with ultra-performance liquid chromatography-mass spectrometry (UPLC-MS). Results: We observed significant differences in metabolite profiles in positive and negative ion modes between patients with advanced and chronic S. japonicum infection. In patients with chronic S. japonicum infection, 199 metabolites were significantly upregulated while 207 metabolites were downregulated in advanced infection. These differential metabolites were mainly concentrated in steroid hormone biosynthesis, cholesterol metabolism and bile secretion pathways. We also found that certain bile acid levels were significantly upregulated in the progression from chronic to advanced S. japonicum infection. In receiver operator characteristic (ROC) analysis, we identified three metabolites with area under the curve (AUC) > 0.8, including glycocholic (GCA), glycochenodeoxycholate (GCDCA) and taurochenodeoxycholic acid (TCDCA) concentrated in cholesterol metabolism, biliary secretion and primary bile acid biosynthesis. Conclusions: This study provides evidence that GCA, GCDCA and TCDCA can potentially act as novel metabolite biomarkers to distinguish patients in different stages of S. japonicum infection. This study will contribute to the understanding of the metabolite mechanisms of the transition from chronic to advanced S. japonicum infection, although more studies are needed to validate this potential role and explore the underlying mechanisms. [ABSTRACT FROM AUTHOR]

Black ginseng is the processed product of ginseng, and it has been found that the content and types of rare ginsenosides increased after processing. However, there is limited research on the ginsenoside differences between cultivated and forest ginseng before and after processing and among various plant parts. This study investigated the effects of processing on ginsenosides in different parts of cultivated and forest ginseng. After processing, the contents of Re, Rg1, S-Rg3, Rg5, R-Rh1, Rk1, Rk3, and F4 were significantly increased or decreased, the growth age of forest ginseng was not proportional to the content of ginsenosides, and the differences in ginsenoside content in ginseng from different cultivation methods were relatively small. Chemometric analysis identified processing biomarkers showing varying percentage changes in different parts. Network pharmacology predicted the EGFR/PI3K/Akt/mTOR pathway as a potential key pathway for the anti-cancer effect of black ginseng. [ABSTRACT FROM AUTHOR]

The Runchang‐Tongbian (RCTB) formula is a traditional Chinese medicine (TCM) formula consisting of four herbs, namely Cannabis Fructus (Huomaren), Rehmanniae Radix (Dihuang), Atractylodis Macrocephalae Rhizoma (Baizhu), and Aurantii Fructus (Zhiqiao). It is widely used clinically because of its beneficial effect on constipation. However, its strong bitter taste leads to poor patient compliance. The bitter components of TCM compounds are complex and numerous, and inhibiting the bitter taste of TCM has become a major clinical challenge. Here, we use ultra‐high‐performance liquid chromatography coupled with mass spectrometry (UPLC–MS) and high‐resolution mass spectrometry to identify 59 chemical components in the TCM compound RCTB formula. Next, four bitter taste receptors, TAS2R39, TAS2R14, TAS2R7, and TAS2R5, which are tightly bound to the compounds in RCTB, were screened as molecular docking receptors using the BitterX database. The top‐three‐scoring receptor‐small‐molecule complexes for each of the four receptors were selected for molecular dynamics simulation. Finally, seven bitter components were identified, namely six flavonoids (rhoifolin, naringin, poncirin, diosmin, didymin, and narirutin) and one phenylpropanoid (purpureaside C). Thus, we proposed a new method for identifying the bitter components in TCM compounds, which provides a theoretical reference for bitter taste inhibition in TCM compounds. [ABSTRACT FROM AUTHOR]

Introduction: Glycyrrhiza uralensis Fisch, a traditional Chinese medicinal herb known for its diverse pharmacological effects including heat-clearing, detoxification, phlegm dissolving, and cough relief, has experienced an exponential increase in demand due to its expanding clinical use and development prospects. Currently, large-scale cell culture stands out as one of the most promising biotechnological approaches for producing bioactive compounds from medicinal plants. However, the problem of cell browning represents a significant bottleneck in industrial applications of cell culture. Methods: This study focuses on the Glycyrrhiza uralensis Fisch cells from the Ordos plateau, aiming to elucidate the enzymatic browning process during plant cell culture. Key substrates and genes involved in enzymatic browning were identified by metabolome and transcriptome analysis of normal and browning cells. Results: Metabolome analysis reveals significant changes in the levels of chalcone, isoflavone, imidazole-pyrimidine, purine nucleosides, organic oxides, carboxylic acids and their derivatives, benzene and its derivatives, flavonoids, 2-arylated benzofuran flavonoids, diazanaphthalenes and fatty acyls within browning cells. In particular, chalcones, isoflavones, and flavones compounds account for a higher proportion of these changes. Furthermore, these compounds collectively show enrichment in four metabolic pathways: Isoflavone biosynthesis pathway; Cutin suberine and wax biosynthesis pathway; Aminoacyl-tRNA biosynthesis pathway; Isoquinoline alkaloid biosynthesis pathway; Transcriptome analysis revealed that the MYB transcription factor is a key regulator of flavonoid synthesis during the browning process in cells. In addition, 223 differentially expressed genes were identified, including phenylpropane, shikimic acid, glycolysis, and pentose phosphate pathways. Among these genes, 23 are directly involved in flavonoid biosynthesis; qPCR validation showed that eight genes (GlPK, GlPAL, Gl24CL, Gl1PDT, Gl3CHI, GlC4H, Gl2F3'H, and Gl2CCR) were up-regulated in browning cells compared to normal cells. These findings corroborate the sequencing results and underscore the critical role of these genes in cellular browning. Discussion: Consequently, modulation of their expression offers promising strategies for effective control of cellular browning issues. [ABSTRACT FROM AUTHOR]

Lycium barbarum has been widely planted in arid and semi-arid areas due to its drought-resistant ability, which is of great economic value as a medicinal and edible homology plant. In this study, the metabolome of the L. barbarum variety "Ningqi 7" under different drought stress conditions was compared and analyzed by the non-targeted UPLC-MS (ultra-high performance liquid chromatography with mass spectrometry) technique. The results showed that drought stress significantly decreased the water content of leaves, increased the activity of antioxidant enzymes in plants, and up-regulated the metabolites and pathways involved in osmoregulation, antioxidant stress, energy metabolism, and signal transduction. Under moderate drought (40–45% FC), L. barbarum accumulated osmoregulatory substances mainly through the up-regulation of the arginine metabolism pathway. At the same time, phenylalanine metabolism and cutin, suberine, and wax biosynthesis were enhanced to improve the antioxidant capacity and reduce water loss. However, in severe drought (10–15% FC), L. barbarum shifted to up-regulate purine metabolism and lysine degradation and redistributed energy and nitrogen resources. In addition, vitamin B6 metabolism was significantly upregulated in both groups of stress levels, playing a key role in antioxidant and growth regulation. These observations delineate the metabolic adaptations of L. barbarum "Ningqi 7" in response to drought stress. [ABSTRACT FROM AUTHOR]

Summary: Shrimp undergo rapid deterioration after death, primarily due to enzyme activity and microbial growth, with freezing serving as its primary preservation method. In this study, shrimp underwent both conventional freezing (CF) and magnetic field‐assisted freezing (MF), and the shrimp meat's metabolites were scrutinised via metabonomic analysis techniques. The results demonstrate that MF treatment effectively preserved umami components like glutamic acid (log2(FC) = 0.37) and inosinic acid (1.02) while inhibiting the accumulation of spoilage‐related metabolites such as inosine (HxR) (−2.51), hypoxanthine (Hx) (−1.43) and uric acid (UA) (−1.24). Moreover, specific compounds, including 3‐methylhistidine, 1,6‐bisphosphate, phosphatidylcholine (PC), phosphatidylethanolamine (PE), HxR, Hx and UA were recognised as potential biomarkers throughout the freezing process. This research offers crucial insights into the intricate molecular mechanisms behind magnetic field‐assisted freezing. [ABSTRACT FROM AUTHOR]

In this study, the aim was to identify and quantify antibiotic residues in pork meat samples of supermarkets and butcher shops of two main cities in northeast Mexico, using Ultra-Performance Liquid Chromatography-Mass Spectrometry (UPLC-MS). The results shown seven antibiotic residues detected in the samples. Ampicillin was the main antibiotic with a higher positive rate (>59%) in supermarkets and butcher shops. Tetracycline and sulfamethazine had a high positive rate (>25%). Finally, the quantification of antibiotics shown a high positive rate of samples that exceed the minimum residues limits (MRL). The high positive rate of antibiotic residues in this study suggests an inadequate management in the food industry and represents a potential risk for the human health in the northeast from Mexico.

Due to high-density farming methods and poor farming environments, freshwater fish often have poor muscle texture and a fishy odor before marketing, which impacts consumer acceptance. Short-term low-salinity seawater treatment of freshwater fish before marketing has been found to improve the quality of the fish, but the mechanisms underlying this phenomenon have not yet been revealed. In this study, metabolomics technique was used based on gas chromatography-mass spectrometry (GC–MS) and ultra-performance liquid chromatography-mass spectrometry (UPLC-MS) to screen different metabolites and predict potential metabolic pathways after treatment with low-salinity seawater. The results showed that 3838 metabolites were presented in all of the carp samples, while 62 and 64 differential metabolites were found in the comparative groups (FW, SW, and CK represented freshwater, seawater and non-transient group, respectively). Additionally, 25 and 26 metabolic pathways were enriched from these groups. Glutaric acid, PC, and creatinine might be potential biomarkers. Seawater aquaculture significantly altered the lipid metabolism, nucleotide metabolism, and amino acid metabolism of carp, enhancing its freshness and having a significant impact on its quality. This study provided insights into the metabolic changes in carp under different rearing conditions and also served as a theoretical basis for salinity treatment before freshwater fish are brought to the market. [ABSTRACT FROM AUTHOR]

Beauveria bassiana is an entomopathogenic fungus that parasitizes and kills insects. The role of volatile organic compounds (VOCs) emitted by B. bassiana acting as semiochemicals during its interaction with lepidopterans is poorly explored. Here, we studied the effect of VOCs from B. bassiana and 3-methylbutanol (as a single compound) on the feeding behavior of L2 larvae of Spodoptera frugiperda in sorghum plants. Additionally, we assessed whether fungal VOCs induce chemical modifications in the plants that affect larval food preferences. Metabolomic profiling of plant tissues was performed by mass spectrometry and bioassays in a dual-choice olfactometer. The results showed that the larval feeding behavior was affected by the B. bassiana strain AI2, showing that the insect response is strain-specific. Furthermore, 80 µg of 3-methylbutanol affected the number of bites. The larval feeding choice was dependent on the background context. Fragment spectra and a matching precursor ion mass of 165.882 m/z enabled the putative identification of 4-coumaric acid in sorghum leaves exposed to fungal VOCs, which may be associated with larval deterrent responses. These results provide valuable insights into the bipartite interaction of B. bassiana with lepidopterans through VOC emission, with the plant as a mediator of the interaction. [ABSTRACT FROM AUTHOR]

In this study, a rapid, simple and sensitive UPLC-MS/MS method was established for the quantification of granisetron in human plasma for the prevention of vomiting after radiotherapy and chemotherapy. The precipitated proteins were extracted and gradient eluted on a ZORBAX Eclipse Plus C18 column (2.1×50mm, 1.8μm) to achieve ideal chromatographic separation. Multiple reaction mode (MRM) was performed using a Turboion Spray API5500 mass spectrometer equipped with Electron Spray Ionization (ESI). For method validation, good linearity was observed for each analyte of interest in the validation concentration range of 0.05 to 20.0ng/mL. The CV% of inter-batch and intrabatch precision were in the range of -3.6% to 4.7% and the precision of both inter-batch and intra-batch was ≤15.0%. In addition, the method had the advantage of a low matrix effect. In human plasma, all analytes remained stable for 2 hours when kept at room temperature; samples were stable within the autosampler (5°C) for 141 h after preparation and after four freeze-thaw cycles at -20°C and -70°C for 48 days. The UPLC-MS method that had been validated was later utilized for the pharmacokinetic investigation of granisetron hydrochloride tablets in orally administered doses to healthy Chinese volunteers, both before and after meals. [ABSTRACT FROM AUTHOR]

Objective To explore the potential mechanism of Babao Dan on primary liver cancer based on network pharmacology. Methods First, the diethylnitrosamine-induced hepatocellular carcinoma rat (HCC) model was used to observe the effects of Babao Dan. Then, the effective components in Babao Dan were detected by UPLC-MS, and the potential target sites of these effective components were predicted in the Swiss Target Prediction databases, etc. The corresponding target sites for HCC were screened using GeneCards, OMIM and Therapeutic Target Database, and the common target sites between Babao Dan and HCC were obtained after getting the intersection. The protein-protein interaction network was drawn by Cytoscape software and the STRING database, and the key molecules regulating HCC by Babao Dan were screened out. The effective target sites were subjected to GO analysis in the DAVID database and enrichment analysis in the Pathway’s KEGG. Finally, the clinical relevance of key molecules to liver cancer patients was verified by the TCGA database. Results Babao Dan could slow down the tumor development. 851 chemical components were detected in BaBao Dan by UPLC-MS, 9 major active components and 285 target sites were identified. 637 hepatocellular carcinoma-related targets were screened out, and 16 targets of Babao Dan regulating HCC were identified. GO enrichment analysis showed 802 biological processes, 11 cell compositions, and 43 molecular functions, while KEGG pathway enrichment analysis identified a total of 90 pathways. Correlation analysis of TCGA identified three key molecules associated with the survival of liver cancer patients. Conclusion In the primary rat liver cancer model, Babao Dan was found to significantly prolong the survival of cancer-induced rats and reduce tumor burden. The initial prediction of the mechanism by which Babao Dan regulating liver cancer was made through UPLC-MS analysis and network pharmacology methods, indicating that Babao Dan has the characteristics of multi-component, multi-pathway, and multi-target regulation of primary liver cancer, which could provide a reference for further relevant experimental research. [ABSTRACT FROM AUTHOR]

In this study, ultra performance liquid chromatography-qiadrupole time-of-flight mass spectrometry was used to analyze the chemical components of the extract of Scutellariae radix, from which 26 flavonoids and flacomols were identified. The main active components including baicalin, scutellarin, wogonoside and wogonin were selected by network pharmacology oriented by drug and disease. The yields of these components were used as the evaluation indexes for extraction process optimization. The influence of process parameters on the indexes was investigated through definitive screening design, so as to establish the design space for the extraction of Scutellariae radix. The recommended operating space was as follows: the time and liquid-solid ratio of the first extraction was 35-45 min and 16-18 mg/L, respectively; for the second extraction, the ethanol volume fraction was 35%-45%, the temperature was 78-82 °C, the extraction time was 45 min and the liquid-solid ratio was 14-16 mg/L. The extraction process was proved to be stable and reliable. This study has improved the correlation between process research and drug clinical practice, which provided ideas for actual quality improvement and process development. [ABSTRACT FROM AUTHOR]

Mexico is considered one of the countries with the greatest diversity of the Salvia genus. A significant percentage of its species are known for their use in traditional medicine, highlighting their use as an analgesic. The objective of this work was to determine the chemical composition of the methanolic extracts of S. cinnabarina, S. lavanduloides and S. longispicata through untargeted metabolomics, as well as the in vivo evaluation of the antinociceptive effect and acute oral toxicity. The chemical profiling was performed using ultra-high performance liquid chromatography coupled with a high-resolution mass spectrometry (UPLC-ESI+/−-MS-QTOF) system and tentative identifications were performed using a compendium of information on compounds previously isolated from Mexican species of the genus. Pharmacological evaluation was carried out using the formalin test and OECD guidelines. The analysis of the spectrometric features of the mass/charge ratios of the three salvias shows that a low percentage of similarity is shared between them. Likewise, the putative identification allowed the annotation of 46 compounds, mainly of diterpene and phenolic nature, with only four compounds shared between the three species. Additionally, the extracts of the three salvias produced a significant antinociceptive effect at a dose of 300 mg/kg administered orally and did not present an acute oral toxicity effect at the maximum dose tested, indicating a parameter of LD50 > 2000 mg/kg. The exploration of the chemical profile of the three salvias by untargeted metabolomics shows that, despite being species with antinociceptive potential, they have different chemical profiles and therefore different active metabolites.

The abuse of herbicides has emerged as a great threat to food security. Herein, a low-background interference detection method based on UPLC-MS was developed for the simultaneous determination of glufosinate, glyphosate, and its metabolite aminomethylphosphonic acid (AMPA) in foods. Initially, this study proposed a simple and rapid pretreatment method, utilizing water extraction and PRiME HLB purification to isolate glyphosate, glufosinate, and AMPA from food samples. After the optimization of pretreatment conditions, the processed samples are then analyzed directly by ultra-performance liquid chromatography–tandem mass spectrometry (UPLC-MS) without pre-column derivatization. The method can effectively reduce interference from by-products of pre-column derivatization and background substrates of food sample, showing low matrix effects (ME) ranging from − 24.83 to 32.10%. Subsequently, the method has been validated by 13 kinds of food samples. The recoveries of the three herbicides in the food samples range from 84.2 to 115.6%. The limit of detection (LOD) is lower to 0.073 mg/kg, 0.017 mg/kg, and 0.037 mg/kg, respectively. Moreover, the method shows an excellent reproducibility with relative standard deviations (RSD) within 16.9%. Thus, the method can provide high trueness, reproducibility, sensitivity, and interference-free detection to ensure human health safety. Low-background interference detection of glyphosate, glufosinate and AMPA in foods based on UPLC-MS without derivatization [ABSTRACT FROM AUTHOR]

A novel and simple strategy was proposed for the screening of secondary metabolites in Ginkgo biloba leaves. The information dependent acquisition (IDA) mass spectrometry mode was introduced for ginkgolides and flavonoids detection innovatively. The strategy consists of a one-step extraction and a simple ultra-performance liquid chromatography (UPLC) tandem with an IDA mode mass spectrometry (UPLC-(IDA)MS) process. The specificity of the target compounds was achieved with the retention difference, combining high resolution of MS1 as well as MS2 results. The extraction efficiency of three extractants was compared. With only one extraction step, secondary metabolites in Ginkgo biloba leaves, including four ginkgolides, six flavonoids, and four biflavonoids, were identified. The co-elution of ginkgolide A and ginkgolide B as well as bilobalide and ginkgolide C was eliminated with the optimized UPLC program. A quantification algorithm was proposed for ginkgolides. The strategy was applied to monitor the evolution of secondary metabolites in the extract solution successfully. The developed strategy is a powerful tool to facilitate the screening of secondary metabolites in Ginkgo biloba leaves and its related products. [ABSTRACT FROM AUTHOR]

Moutan Cortex (MC) has been used in treating inflammation-associated diseases and conditions in China and other Southeast Asian countries. However, the active components of its anti-inflammatory effect are still unclear. The study aimed to screen and identify potential cyclooxygenase-2 (COX-2) inhibitors in MC extract. The effect of MC on COX-2 was determined in vitro by COX-2 inhibitory assays, followed by bio-affinity ultrafiltration in combination with ultra-performance liquid chromatography-mass spectrometry (BAUF-UPLC-MS). To verify the reliability of the constructed approach, celecoxib was applied as the positive control, in contrast to adenosine which served as the negative control in this study. The bioactivity of the MC components was validated in vitro by COX-2 inhibitor assay and RAW264.7 cells. Their in vivo anti-inflammatory activity was also evaluated using LPS-induced zebrafish inflammation models. Finally, molecular docking was hired to further explore the internal interactions between the components and COX-2 residues. The MC extract showed an evident COX-2-inhibitory effect in a concentration-dependent manner. A total of 11 potential COX-2 inhibitors were eventually identified in MC extract. The COX-2 inhibitory activity of five components, namely, gallic acid (GA), methyl gallate (MG), galloylpaeoniflorin (GP), 1,2,3,6-Tetra-O-galloyl-ß-D-glucose (TGG), and 1,2,3,4,6-Penta-O-galloyl-ß-D-glucopyranose (PGG), were validated through both in vitro assays and experiments using zebrafish models. Besides, the molecular docking analysis revealed that the potential inhibitors in MC could effectively inhibit COX-2 by interacting with specific residues, similar to the mechanism of action exhibited by celecoxib. In conclusion, BAUF-UPLC-MS combining the molecular docking is an efficient approach to discover enzyme inhibitors from traditional herbs and understand the mechanism of action. [ABSTRACT FROM AUTHOR]

Rising awareness about the ecological burden of agricultural by-products and their potential industrial and medicinal applications spurred the research of waste valorization. Egypt is a chief producer of jasmine oils. However, jasmine-dense foliage is an agricultural waste that merits exploitation. Herein, Jasminum grandiflorum leaves were profiled using UPLC-MS, revealing a promising phytochemical composition rich in secoiridoids. A good safety profile was confirmed in vitro on cancerous and normal cell lines and in vivo (LD50>4000mg/kg). The radioprotective effect of 3500 mg/kg jasmine leaves extract against irradiation-induced lung injury was demonstrated. Biochemical analysis indicated that jasmine extract decreased malondialdehyde level and enhanced the endogenous antioxidants GSH-Px, SOD and CAT levels. Jasmine alleviated the inflammatory response by downregulating the expression of COX-2 and iNOS and reducing the inflammatory mediators, TNF-α, IL-6, NO, and PGE2. Jasmine leaves offer interesting application prospects that add economic and industrial value to agricultural waste. [ABSTRACT FROM AUTHOR]

The leaves of Psidium guajava L. are an agro-industrial by-product with an outstanding content of polyphenolic compounds; however, there are many factors which can affect the phytochemical profile when valuing this type of plant material, such as temperatures and extraction times involving in the extraction methods applied. In this context, this study analyzed the impact of different extraction methods (Soxhlet, maceration and ultrasound-assisted extraction) on the phytochemical profile (FTIR and UPLC-MS) and the antioxidant activity (ABTS, FRAP and Folin–Ciocalteu) of guava leaf extracts. A yield of phenolic compounds per gram of guava leaf was obtained within the range of 16 to 45 mg/g; on the other hand, the I C 50 values determined with the ABTS assay ranged between 78 ± 4 to 152 ± 12 µg/mL. The methanolic extract obtained by Soxhlet was the one with the best reducing power, both in the FRAP assay and in the Folin–Ciocalteu assay. Finally, bioactive compounds such as quercetin, kaempferol and avicularin were identified in the guava leaf extract. It was concluded that the purification of polyphenolics compounds improves the antioxidant capacity, and that the extraction method greatly influences the phytochemical profile and activity of the extracts. [ABSTRACT FROM AUTHOR]

High‐resolution mass spectrometry and ion mobility spectrometry provide additional confidence in biological marker discovery and elucidation by adding additional peak capacity through physiochemical separation orthogonal to chromatography. Sophisticated analytical techniques have proved valuable in the identification of human skin surface chemicals used by vector mosquitoes to find their human host. Polydimethylsiloxane (PDMS) was used as a non‐invasive passive wearable sampler to concentrate skin surface non‐volatile and semi‐volatile compounds prior to solvent desorption directly in an LC vial, thereby simplifying the link between extraction and analysis. Ultra‐performance liquid chromatography with ion mobility spectrometry coupled with high‐resolution mass spectrometry (UPLC‐IMS‐HRMS) was used for compound separation and detection. A comparison of the skin chemical profiles between the ankle and wrist skin surface region sampled over a 5‐day period for a human volunteer was done. Twenty‐three biomarkers were tentatively identified with the aid of a collision cross‐section (CCS) prediction tool, seven associated with the ankle skin surface region and 16 closely associated with the wrist skin surface. Ten amino acids were detected and unequivocally identified on the human skin surface for the first time. Furthermore, 22 previously unreported skin surface compounds were tentatively identified on the human skin surface using accurate mass, CCS values and fragmentation patterns. Method limits of detection for the passive skin sampling method ranged from 8.7 (sulfadimethoxine) to 95 ng (taurine). This approach enabled the detection and identification of as‐yet unknown human skin surface compounds and provided corresponding CCS values. [ABSTRACT FROM AUTHOR]

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Introduction: Numerous species of the Euphorbiaceae family, including Euphorbia maculata, Euphorbia humifusa, and Acalypha australis, have been used to manage bleeding disorders. However, few investigations have demonstrated their hemostatic potential, and their procoagulant compounds remain elusive. Objective: This study aimed to determine the most active procoagulant extracts from the three species' crude extract (CE) and fractions in order to screen out the active compounds and to analyze their possible mechanisms of action. Methods: An integrative approach, comprising prothrombin time and activated partial thromboplastin time evaluations and urokinase‐type plasminogen activator (uPA) inhibitory assessment, followed by bio‐affinity ultrafiltration paired with UPLC/QTOF‐MS targeting uPA and docking simulations, was used. Results: The extracts with highest procoagulant activity were the CE for both E. maculata (EMCE) and E. humifusa (EHCE) and the n‐butanol fraction (NB) for A. australis (AANB). The most promising ligands, namely, isoquercetin, orientin, rutin, and brevifolin carboxylic acid, were selected from these lead extracts. All of these compounds exhibited pronounced specific binding values to the uPA target and showed tight intercalation with the crucial side chains forming the uPA active pocket, which may explain their mode of action. The activity validation substantiated their hemostatic effectivity in inhibiting uPA as they had better inhibition constant (Ki) values than the reference drug tranexamic acid. Conclusion: Collectively, the integrative strategy applied to these three species allowed the elucidation of the mechanisms underlying their therapeutic effects on bleeding disorders, resulting in the fast detection of four potential hemostatic compounds and their mode of action. The four most promising ligands (isoquercetin, orientin, rutin, and brevifolin carboxylic acid) against uPA target were firstly selected in the active fractions extracted from E. maculata (EMCE), E. humifusa (EHCE), and A. australis (AANB), and their activity validation substantiates their hemostatic effectivity in mediating uPA as they expressed great constant inhibition (Ki) compared to the reference drug. [ABSTRACT FROM AUTHOR]

A comprehensive study of fruits and leaves extracts of Citrus medica var. sarcodactylis Swingle and Limonia acidissima L. family Rutaceae was accomplished to investigate their antiviral activity along with their zinc oxide nanoparticles formulation (ZnONPs) against the avian influenza H5N1 virus. A thorough comparative phytochemical investigation of C. medica and L.acidissima leaves and fruits was performed using UPLC-QTOF–MS-MS. Antiviral effects further aided by molecular docking proved the highly significant potential of using C. medica and L.acidissima extracts as medicinal agents. Antiviral potency is ascendingly arranged as L. acidissima leaves (LAL) > L. acidissima fruits (LAF) > C. medica leaves (CML) at 160 μg. Nano formulation of LAF has the most splendid antiviral upshot. The metabolomic profiling of CMF and LAL revealed the detection of 48 & 74 chromatographic peaks respectively. Docking simulation against five essential proteins in survival and replication of the influenza virus revealed that flavonoid di-glycosides (hesperidin, kaempferol-3-O-rutinoside, and kaempferol-7-neohesperidoside) have shown great affinity toward the five investigated proteins and achieved docking scores which approached or even exceeded that achieved by the native ligands. Hesperidin has demonstrated the best binding affinity toward neuraminidase (NA), haemagglutinin (HA), and polymerase protein PB2 (−10.675, −8.131, and −10.046 kcal/mol respectively. We propose using prepared crude methanol extracts of both plants as an antiviral agent.

Renal calculi (RC) represent a prevalent disease of the urinary system characterized by a high incidence rate. The traditional clinical diagnosis of RC emphasizes imaging and stone composition analysis. However, the significance of metabolic status in RC diagnosis and prevention remains unclear. This study aimed to investigate serum metabolites in RC patients to identify those associated with RC and to develop a metabolite-based diagnostic model. We employed nontargeted metabolomics utilizing ultra-performance liquid chromatography‒mass spectrometry (UPLC‒MS) to compare serum metabolites between RC patients and healthy controls. Our findings demonstrated significant disparities in serum metabolites, particularly in fatty acids and glycerophospholipids, between the two groups. Notably, the glycerophospholipid (GP) metabolic pathway in RC patients was significantly disrupted. Logistic regression models using differentially abundant metabolites revealed that elevated levels of 2-butyl-4-methyl phenol and reduced levels of phosphatidylethanolamine (P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) had the most substantial effect on RC risk. Overall, our study indicates that RC induces notable alterations in serum metabolites and that the diagnostic model based on these metabolites effectively distinguishes RC. This research offers promising insights and directions for further diagnostic and mechanistic studies on RC.

ABSTRACT Cutibacterium are part of the human skin microbiota and are opportunistic microorganisms that become pathogenic in immunodeficient states. These lipophilic bacteria willingly inhabit areas of the skin where sebaceous glands are abundant; hence, there is a need to thoroughly understand their metabolism. Lipids are no longer considered only structural elements but also serve as signaling molecules and may have antigenic properties. Lipidomics remains a major research challenge, mainly due to the diverse physicochemical properties of lipids. Therefore, this study aimed to perform a large comparative lipidomic analysis of eight representatives of the Cutibacterium genus, including four phylotypes of C. acnes and two strains of C. granulosum, C. avidum, and C. namnetense. Lipidomic analysis was performed by liquid chromatography‒mass spectrometry (LC-MS) in both positive and negative ion modes, allowing the detection of the widest range of metabolites. Fatty acid analysis by gas chromatography‒mass spectrometry (GC-MS) corroborated the lipidomic data. As a result, 128 lipids were identified, among which it was possible to select marker compounds, some of which were characteristic even of individual C. acnes phylotypes. These include phosphatidylcholine PC 30:0, sphingomyelins (SM 33:1, SM 35:1), and phosphatidylglycerol with an alkyl ether substituent PG O-32:0. Moreover, cardiolipins and fatty acid amides were identified in Cutibacterium spp. for the first time. This comparative characterization of the cutibacterial lipidome with the search for specific molecular markers reveals its diagnostic potential for clinical microbiology.IMPORTANCECutibacterium (previously Propionibacterium) represents an important part of the human skin microbiota, and its role in clinical microbiology is growing due to opportunistic infections. Lipidomics, apart from protein profiling, has the potential to prove to be a useful tool for defining the cellular fingerprint, allowing for precise differentiation of microorganisms. In this work, we presented a comparative analysis of lipids found in eight strains of the genus Cutibacterium, including a few C. acnes phylotypes. Our results are one of the first large-scale comprehensive studies regarding the bacterial lipidome, which also enabled the selection of C. acnes phylotype-specific lipid markers. The increased role of lipids not only as structural components but also as diagnostic markers or potential antigens has led to new lipid markers that can be used as diagnostic tools for clinical microbiology. We believe that the findings in our paper will appeal to a wide range of researchers.

Objective： To establish a detecting method for mandipropamid residues in cucumber by UPLC-MS coupled with the positive ions mods of MRM. Methods： The cucumber samples were was extracted by ultrasonic acetonitrile and then were purified by dispersed solid phase extraction (QuEChERS). Cucumber solution diluted with ultrapure water, and filtered by 0.22 μm water phase. Then 0.1% formic acid water (A) and acetonitrile (B) were used as mobile phase for isocratic elution. Results： The results showed that a good linearity was obtained for the standard curve of the method, its correlation was high, R2=0.999 8. Its detection limit was 0.003 mg/kg, and its limit of quantification was 0.009 mg/kg. Meanwhile, its recovery rate was between 89.6%~96.0% at the three levels of 10, 50 and 100 mg/mL. Conclusion： The method is simple, sensitive and reproducible. This method is suitable for qualitative and quantitative analysis of mandipropamid in cucumber, and it is a suitable method for rapid determination of mandipropamid in cucumber.

AbstractContext Panax ginseng C. A. Meyer (Araliaceae) is a tonic herb used in ancient Asia.Objective This study investigated the antifatigue effect of P. ginseng on chronic fatigue rats.Materials and methods Sprague-Dawley rats were divided into control, model and EEP (ethanol extraction of P. ginseng roots) (50, 100 and 200 mg/kg) groups (n = 8). The rats were subcutaneously handled with loaded swimming once daily for 26 days, except for the control group. The animals were intragastrically treated with EEP from the 15th day. On day 30, serum, liver and muscles were collected, and the PI3K/Akt/mTOR signalling pathway was evaluated.Results The swimming times to exhaust of the rats with EEP were significantly longer than that without it. EEP spared the amount of muscle glycogen, hepatic glycogen and blood sugar under the chronic state. In addition, EEP significantly (p

Black ginseng is the processed product of ginseng, and it has been found that the content and types of rare ginsenosides increased after processing. However, there is limited research on the ginsenoside differences between cultivated and forest ginseng before and after processing and among various plant parts. This study investigated the effects of processing on ginsenosides in different parts of cultivated and forest ginseng. After processing, the contents of Re, Rg1, S-Rg3, Rg5, R-Rh1, Rk1, Rk3, and F4 were significantly increased or decreased, the growth age of forest ginseng was not proportional to the content of ginsenosides, and the differences in ginsenoside content in ginseng from different cultivation methods were relatively small. Chemometric analysis identified processing biomarkers showing varying percentage changes in different parts. Network pharmacology predicted the EGFR/PI3K/Akt/mTOR pathway as a potential key pathway for the anti-cancer effect of black ginseng.

Lycium barbarum has been widely planted in arid and semi-arid areas due to its drought-resistant ability, which is of great economic value as a medicinal and edible homology plant. In this study, the metabolome of the L. barbarum variety “Ningqi 7” under different drought stress conditions was compared and analyzed by the non-targeted UPLC-MS (ultra-high performance liquid chromatography with mass spectrometry) technique. The results showed that drought stress significantly decreased the water content of leaves, increased the activity of antioxidant enzymes in plants, and up-regulated the metabolites and pathways involved in osmoregulation, antioxidant stress, energy metabolism, and signal transduction. Under moderate drought (40–45% FC), L. barbarum accumulated osmoregulatory substances mainly through the up-regulation of the arginine metabolism pathway. At the same time, phenylalanine metabolism and cutin, suberine, and wax biosynthesis were enhanced to improve the antioxidant capacity and reduce water loss. However, in severe drought (10–15% FC), L. barbarum shifted to up-regulate purine metabolism and lysine degradation and redistributed energy and nitrogen resources. In addition, vitamin B6 metabolism was significantly upregulated in both groups of stress levels, playing a key role in antioxidant and growth regulation. These observations delineate the metabolic adaptations of L. barbarum “Ningqi 7” in response to drought stress.

Our previously reported, first validated, UPLC-MS/MS-based simultaneous analysis of five human milk B-vitamins revealed severe matrix effects. High levels of endogenous lactose fouled the electrospray ionization source affecting the analysis. We evaluated solid-phase extraction (SPE), liquid-solid extraction (LSE), protein precipitation (PPT), and liquid chromatography effluent diversion for lactose-removal. SPE failed to separate lactose from vitamins; LSE using 2-propanol reduced lactose and vitamin recoveries. PPT-solvent, milk volume, and reconstitution solvent influenced flavin adenine dinucleotide, pyridoxal and nicotinamide recoveries. Using an optimized LC-gradient enabled chromatographic separation of lactose from vitamins and its removal using a post-column switch-valve. Only 40 µL milk was subjected to methanol-PPT and non-polar matrix removal by methyl tert-butyl ether. B-vitamin recoveries were established (81.9-118.6%; CV ≤ 11.9%; precision: 4.9-13.7%) with greatly reduced matrix effects, and improved process efficiency, and recovery.

This study utilized a colorimeter to determine the color values of 23 beauty tea (BT) samples, the color and the taste characteristics were also quantitatively described through ultraviolet–visible (UV–Vis) spectroscopy and taste equivalent quantification. Furthermore, metabolomic analysis was conducted by using ultra-high-performance liquid chromatography-mass spectrometry (UPLC-MS). Correlation analysis was employed to preliminarily identify the compounds that contribute to the color and taste of BT infusion. Finally, the contributing compounds were further determined through verification experiment. The results showed that within a certain range, as the color of BT infusion deepened, the taste became stronger, more bitter and astringent, while on the contrary, it became sweeter and mellower. Theaflavins, kaempferol, astragalin, and 5-p-coumaroylquinic acid influenced both the color and taste of the BT infusion. Gallic acid was also determined as a contributor to the color. This study provides new insights into research on tea quality in infusion color and taste aspects.

Introduction: Alcoholic liver disease (ALD) was the second leading cause of liver injury. Penthorum chinense Pursh (GHC) is an important Miao ethnic drug of traditional Chinese medicine for the treatment of liver disease, but the pathogenesis is not clear.Aim of the study: To analysis the intestinal microflora and metabolic pathway of GHC on ALD mice.Methods: An HPLC-QTOF-MS method was used to identified the components from GHC extract, firstly. 60 mice were divided into six groups including blank group, model group, positive group and GHC groups (0.29, 0.87 and 2.61 g/kg). ALD mice was treated with GHC for 12 days. ALT, AST, TC and TG in serum were determined, liver index and pathological analysis were achieved. 16S rRNA gene sequencing was used to detect the intestinal microbial diversity. Finally, UPLC-QTOF-MS was used to analysis the metabolic pathways.Results: 38 ingredients were identified in GHC extract. Compared with the model group, liver index of the positive group and GHC (2.61 g/kg) group was significantly reduced. Compared with the model group, contents of ALT, AST, TC and TG of GHC groups reduced in a dose-dependent manner. Intestinal microbial diversity analysis indicated that Chao1, Observed species, Pielou_e, and Shannon indexes in GHC group (2.61 g/kg) were lower than those in model group. Principal coordinate analysis indicated that the intestinal microbial composition between blank group and model group, the model group and GHC (2.61 g/kg) group changed significantly. Compared with the model group, proportion of Firmicutes decreased, and the proportion of Bacteroidetes increased significantly in GHC group, which were 50.84% and 40.15%. The more prominent bacteria in the GHC group were odoribacteraceae, turicibacter, deferribacteraceae, and the intestinal beneficial symbiotic bacteria mucispirillum. Metabolic analysis indicated that, compared with blank group, 90 metabolites in model group changed significantly, and 68 metabolites were significantly callback in GHC group.Discussion: GHC has a therapeutic effect on ALD by regulating intestinal flora imbalance and metabolic pathways including Glycine, serine and threonine metabolism, Glutathione metabolism, Arginine and proline metabolism, Alanine, aspartate and glutamate metabolism, Butanoate metabolism and primary bile acid biosynthesis.

The Artemisia argyi Lévl. et Van. (A. argyi) from Qichun County, Hubei Province, China, also known as Qiai, is the most important crop in the region. The quality of Qiai can be influenced by the cultivar, which is highly associated with its metabolite components. In this study, 63 batches of Qiai samples from four cultivars, Xiangai (XA), Wujian (WJ), Qijian (QJ), and Baiai (BA), were investigated using untargeted ultra-performance liquid chromatography–mass spectrometry (UPLC-MS) and chemometrics. In total, 44 metabolites were tentatively identified by combining ultra-performance liquid chromatography time-of-flight mass spectrometry (UPLC-Q-TOF/MS) data with the UNIFI platform and its embedded Traditional Medicine Library. Combining principal component analysis (PCA), partial least squares discriminant analysis (PLS-DA), and orthogonal partial least squares discriminant analysis (OPLS-DA), twelve chemical markers were found to distinguish the four cultivars, showing a high degree of cultivar variability. Five of these compounds were quantified by ultra-performance liquid chromatography triple-quadrupole mass spectrometry (UPLC-TQ-MS/MS) to obtain more accurate content information. This comprehensive study constitutes a valuable reference for distinguishing the four Qiai cultivars, as well as other cultivars, and has implications for Qiai breeding.

[177Lu]Lu-PSMAI&T is widely used for the radioligand therapy of metastatic castration-resistant prostate cancer (mCRPC). Since this kind of therapy has gained a large momentum in recent years, an upscaled production process yielding multiple patient doses in one batch has been developed. During upscaling, the established production method as well as the HPLC quality control were challenged. A major finding was a correlation between the specific activity and the formation of a pre-peak, presumably caused by radiolysis. Hence, nonradioactive reference standards were irradiated with an X-ray source and the formed pre-peak was subsequently identified as a deiodination product by UPLC-MS. To confirm the occurrence of the same deiodinated side product in the routine batch, a customized deiodinated precursor was radiolabeled and analyzed with the same HPLC setup, revealing an identical retention time to the pre-peak in the formerly synthesized routine batches. Additionally, further cyclization products of [177Lu]Lu-PSMAI&T were identified as major contributors to radiochemical impurities. The comparison of two HPLC methods showed the likelihood of the overestimation of the radiochemical purity during the synthesis of [177Lu]Lu-PSMAI&T. Finally, a prospective cost reduction through an optimization of the production process was shown. [ABSTRACT FROM AUTHOR]

Panax ginseng C. A. Meyer (Araliaceae) is a tonic herb used in ancient Asia. This study investigated the antifatigue effect of P. ginseng on chronic fatigue rats. Sprague-Dawley rats were divided into control, model and EEP (ethanol extraction of P. ginseng roots) (50, 100 and 200 mg/kg) groups (n = 8). The rats were subcutaneously handled with loaded swimming once daily for 26 days, except for the control group. The animals were intragastrically treated with EEP from the 15th day. On day 30, serum, liver and muscles were collected, and the PI3K/Akt/mTOR signalling pathway was evaluated. The swimming times to exhaust of the rats with EEP were significantly longer than that without it. EEP spared the amount of muscle glycogen, hepatic glycogen and blood sugar under the chronic state. In addition, EEP significantly (p < 0.05) decreased serum triglycerides (1.24 ± 0.17, 1.29 ± 0.04 and 1.20 ± 0.21 vs. 1.58 ± 0.13 mmol/L) and total cholesterol (1.64 ± 0.36, 1.70 ± 0.15 and 1.41 ± 0.19 vs. 2.22 ± 0.19 mmol/L) compared to the model group. Regarding the regulation of energy, EEP had a positive impact on promoting ATPase activities and relative protein expression of the PI3K/Akt/mTOR pathway. Our results suggested that EEP effectively relieved chronic fatigue, providing evidence that P. ginseng could be a potential dietary supplement to accelerate recovery from fatigue. [ABSTRACT FROM AUTHOR]

Through liquid chromatography tandem mass spectrometry (UPLC-MS), a quantitative analysis method for sodium pentachlorophenol in feed was established to analyze the residual amount of sodium pentachlorophenol in feed. After the sample is pulverized, it is placed in a centrifuge tube, then 5% triethylamine-acetonitrile-aqueous solution is added for ultrasonic extraction. The extract was purified by MAX, eluted with 4% formic acid-methanol solution, and then blown with nitrogen to about 1 mL. Mix well with water to 2 mL, and the solution was taken for determination. The C18 (100 mm x 2.1 mm, 1.8 µm) chromatography column was used for separation. UPLC-MS/MS was used for determination, and the external standard method was used for quantification. The method showed a good linear relationship within the concentration of 0.5~20.0 µg/L (R²=0.999 1). The detection limit of the method was 1 µg/kg, the limit of quantification was 2 µg/kg. When the spiked concentration was within 1~20 µg/L, the average recoveries ranged from 72.4% to 109.6%, and the relative standard deviation (RSD) was 3.37%~6.24% (n = 6). The method is easy to operate, featuring good experimental repeatability, high accuracy and stability. It is suitable for the determination of sodium pentachlorophenol in feed. [ABSTRACT FROM AUTHOR]

Objective To establish the method of thin layer chromatography (TLC) for identification and quantitative determination of Shipi Xiaoshui gel plaster. Methods TLC was adopted to qualitatively identify astragalus radix, plantaginis semen, curcumae rhizome, cinnamomi ramulus, polyporus umbellatus and akebia quinata. UPLC-MS was used to determine the content of astragaloside Ⅳ. Results TLC spots were clear and well-separated; RSDs of precision, reproducibility and stability tests were all lower than 3%, the linear range of astragaloside Ⅳ was 2.75-33 μg/ml (r=0.999 9, n=6), and the average recovery was 100.49% (RSD=1.98%, n=6). Conclusion The established method in this study is accurate, reliable and specific, which could be used for the quality control of Shipi Xiaoshui gel plaster. [ABSTRACT FROM AUTHOR]

Rheumatoid arthritis (RA) is a systemic autoimmune disease dominated by chronic inflammatory lesions of peripheral synovial joints. Growing evidence suggests that abnormal lipid metabolism levels contribute to the progression of RA. Although several metabolomics studies have shown abnormality in the RA lipidome, the relationship between the overall lipid metabolites and RA has not been systematically evaluated. In this study, an untargeted lipidomics method based on ultra performance liquid chromatography‐mass spectrometry (UPLC–MS) was used to analyze the serum and urine lipidomes of adjuvant‐induced arthritis rats to study the characteristics of lipid metabolism changes in the rats and search lipid markers for diagnosing RA. By combining with orthogonal partial least squares discriminant analysis, a total of 52 potential lipid markers were identified, mainly involved in sphingolipid metabolism, glycerophospholipid metabolism, sterol lipid metabolism, glycerolipid metabolism and fatty acid metabolism, which provided crucial insight into lipid metabolism disturbances in RA. Further receiver operating characteristic analysis revealed that the areas under the curve of PC(22:4/16:0), PI(18:1/16:0) and LacCer(d18:1/12:0) from serum and 25‐hydroxycholesterol from urine were 0.94, 1.00, 1.00 and 1.00, respectively, indicating the high predictive ability of this method for RA. In this study, our results indicated that a combination of serum and urine analysis can provide a more comprehensive and reliable assessment of RA, and a UPLC–MS‐based lipidomics strategy is a powerful tool to search for potential lipid markers associated with RA and explore the pathogenesis of RA. [ABSTRACT FROM AUTHOR]

Copyright of Food & Machinery is the property of Food & Machinery 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.)

The oxidation of dietary linoleic acid (LA) produces oxidized LA metabolites (OXLAMs) known to regulate multiple signaling pathways in vivo. Recently, we reported that feeding OXLAMs to mice resulted in liver inflammation and apoptosis. However, it is not known whether this is due to a direct effect of OXLAMs accumulating in the liver, or to their degradation into bioactive shorter chain molecules (e.g. aldehydes) that can provoke inflammation and related cascades. To address this question, mice were fed a low or high LA diet low in OXLAMs, or a low LA diet supplemented with OXLAMs from heated corn oil (high OXLAM diet). Unesterified oxidized fatty acids (i.e. oxylipins), including OXLAMs, were measured in liver after 8 weeks of dietary intervention using ultra-high pressure liquid chromatography coupled to tandem mass-spectrometry. The high OXLAM diet did not alter liver oxylipin concentrations compared to the low LA diet low in OXLAMs. Significant increases in several omega-6 derived oxylipins and reductions in omega-3 derived oxylipins were observed in the high LA dietary group compared to the low LA group. Our findings suggest that dietary OXLAMs do not accumulate in liver, and likely exert pro-inflammatory and pro-apoptotic effects via downstream secondary metabolites.

Choline and related metabolites are key factors in many metabolic processes, and insufficient supply can adversely affect reproduction and fetal development. Choline status is mainly regulated by intake, and human milk is the only choline source for exclusively breastfed infants. Further, maternal status, genotype, and phenotype, as well as infant outcomes, have been related to milk choline concentrations. In order to enable the rapid assessment of choline intake for exclusively breastfed infants and to further investigate the associations between milk choline and maternal and infant status and other outcomes, we have developed a simplified method for the simultaneous analysis of human milk choline, glycerophosphocholine, phosphocholine, and the less abundant related metabolites betaine, carnitine, creatinine, dimethylglycine (DMG), methionine, and trimethylamine N-oxide (TMAO) using ultraperformance liquid chromatography-tandem mass spectrometry (UPLC-MS/MS). These analytes have milk concentrations ranging over 3 orders of magnitude. Unlike other recently described LC-based methods, our approach does not require an ion-pairing reagent or high concentrations of solvent modifiers for successful analyte separation and thus avoid signal loss and potential permanent contamination. Milk samples (10 μl) were diluted (1:80) in water : methanol (1:4, v:v) and filtered prior to analysis with an optimized gradient of 0.1% propionic acidaq and acetonitrile, allowing efficient separation and removal of contaminants. Recovery rates ranged from 108.0 to 130.9% (inter-day variation: 3.3-9.6%), and matrix effects (MEs) from 54.1 to 114.3%. MEs were greater for carnitine, creatinine, and TMAO at lower dilution (1:40, p < 0.035 for all), indicating concentration-dependent ion suppression. Milk from Brazilian women (2-8, 28-50, and 88-119 days postpartum, n total = 53) revealed increasing concentration throughout lactation for glycerophosphocholine, DMG, and methionine, while carnitine decreased. Choline and phosphocholine were negatively correlated consistently at all three collection time intervals. The method is suitable for rapid analysis of human milk water-soluble forms of choline as well as previously not captured related metabolites with minimal sample volumes and preparation.

Beauveria bassiana is an entomopathogenic fungus that parasitizes and kills insects. The role of volatile organic compounds (VOCs) emitted by B. bassiana acting as semiochemicals during its interaction with lepidopterans is poorly explored. Here, we studied the effect of VOCs from B. bassiana and 3-methylbutanol (as a single compound) on the feeding behavior of L2 larvae of Spodoptera frugiperda in sorghum plants. Additionally, we assessed whether fungal VOCs induce chemical modifications in the plants that affect larval food preferences. Metabolomic profiling of plant tissues was performed by mass spectrometry and bioassays in a dual-choice olfactometer. The results showed that the larval feeding behavior was affected by the B. bassiana strain AI2, showing that the insect response is strain-specific. Furthermore, 80 µg of 3-methylbutanol affected the number of bites. The larval feeding choice was dependent on the background context. Fragment spectra and a matching precursor ion mass of 165.882 m/z enabled the putative identification of 4-coumaric acid in sorghum leaves exposed to fungal VOCs, which may be associated with larval deterrent responses. These results provide valuable insights into the bipartite interaction of B. bassiana with lepidopterans through VOC emission, with the plant as a mediator of the interaction.

El presente trabajo, describe el desarrollo de una estrategia metodológica para acelerar y simplificar la detección e identificación de los compuestos producidos en cuatro medios de cultivo diferentes, por 14 bacterias del phylum Firmicutes simbiontes del octocoral Pseudopterogorgia elisabethae de la Isla de Providencia, Caribe Sur-Occidental. El proceso involucró la miniaturización de los cultivos bacterianos, la extracción en fase sólida de los productos usando la resina DiaionTM HP-20, el análisis por UPLC-MS de los mismos y finalmente la generación de una librería que permitió descartar los componentes o productos de descomposición de los medios de cultivo, además de detectar 46 compuestos producidos por el total de las bacterias y la posterior identificación de 10 de ellos, haciendo uso de la base de datos Antibase 2007TM como herramienta de derreplicación de las sustancias detectadas.