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Theaflavins (TFs), the primary bioactive components in black tea, are poorly absorbed in the small intestine. However, the biological activity of TFs does not match their low bioavailability, which suggests that the gut microbiota plays a crucial role in their biotransformation and activities. In this study, we aimed to investigate the biotransferred metabolites of TFs produced by the human gut microbiota and these metabolites’ function. We profiled the microbial metabolites of TFs by in vitro anaerobic human gut microbiota fermentation using liquid chromatography tandem mass spectrometry (LC-MS/MS) methods. A total of 17 microbial metabolites were identified, and their corresponding metabolic pathways were proposed. Moreover, full-length 16S rRNA gene sequence analysis revealed that the TFs altered the gut microbiota diversity and increased the relative abundance of specific members of the microbiota involved in the catabolism of the TFs, including Flavonifractor_plautii, Bacteroides_uniformis, Eubacterium_ramulus, etc. Notably, the antioxidant capacity of the TF sample increased after fermentation compared to the initial sample. In conclusion, the results contribute to a more comprehensive understanding of the microbial metabolites and antioxidant capacity of TFs.

There has been no chemical analysis of the fruit of medicinal plant Jatropha podagrica until now. The current study aimed to qualitatively and quantitatively analyze the J. podagrica fruit using a high-resolution LC-MS strategy, i.e., library-comparison ultra-high-performance liquid chromatography-Quadrupole-Orbitrap-tandem mass spectrometry. The strategy putatively identified 46 compounds from fresh fruit. During the putative identification, 10 isomers (e.g., (vitexin vs. isovitexin) were completely distinguished from each other. Thereafter, all 46 compounds were simultaneously quantified using authentic standard comparison method. Finally, they were also subjected to the 2,2′-azino bis (3-ethylbenzothiazolin-6-sulfonic acid radical (ABTS+•)-scavenging assay to characterize their relative antioxidant capacities. Their antioxidant capacities were thus multiplied by chemical contents to calculate their antioxidant contribution values, respectively. Corilagin, gallic acid, ellagic acid, and phillygenin exhibited the highest antioxidant contribution percentages and thereby were suggested as the four top antioxidant contributors. The four are recommended to build up a quality-markers (Q-markers) system of J. podagrica fruits. All these findings can help to develop J. podagrica fruits as a potential resource of natural medicine.

Bacterial neuraminidase (BNA) is a potential target for discovering anti-infective agents. Here, the BNA inhibitory activity of the ethanolic extract of (EEPC) was investigated using integrated experimental and computational approaches. Affinity ultrafiltration-UPLC-Q-Orbitrap-MS prioritised 11 representative constituents as putative BNA-interacting compounds. Five compounds ( ) inhibited BNA with IC values of 4.67-34.09 μM. Bakuchiol ( ) exhibited the strongest activity (IC = 4.67 ± 0.26 μM), and compounds , , and were more active than the positive control, quercetin (IC = 13.63 ± 1.05 μM). Kinetic analysis indicated that bakuchiol ( ) was competitive, whereas compounds showed mixed-type inhibition. Docking and molecular dynamics analyses suggested that bakuchiol ( ) and 3-hydroxybakuchiol ( ) may form relatively stable BNA complexes. absorption, distribution, metabolism, excretion, and toxicity analysis further supported bakuchiol ( ) as a promising lead candidate among the tested compounds.

Ziziphi Spinosae Semen saponins (ZSSS) show sedative–hypnotic activity but have very low bioavailability, potentially due to their conversion into bioactive metabolites by gut microbiota. In this study, the biotransformation of ZSSS by gut microbiota from healthy humans and patients with insomnia in vitro was analyzed. A total of 21 prototype compounds and 49 metabolites were identified using UHPLC-Q-Orbitrap-MS. Deglycosylation, deoxygenation, dehydration, and deacylation were detected in both healthy individuals and insomniacs. However, oxidation and hydrogenation were uniquely observed in insomniacs. ZSSS can enhance beneficial bacteria, such as Veillonella, Dialister, and Bacteroides. ZSSS can promote the synthesis of short-chain fatty acids (SCFAs), especially acetic acid, propionic acid, and butyric acid. Furthermore, it was found that the sedative–hypnotic activity of ZSSS was enhanced after biotransformation, as determined by a sodium pentobarbital-induced sleeping test (SPST), open-field behavior test (OFBT), and molecular docking experiment (MDE). These results collectively offer valuable insight into the mechanism of action of ZSSS.

Dendrobine is the main sesquiterpene alkaloid of Dendrobium nobile Lindl, which exhibits potent neuroprotective activity. However, its metabolism and disposition are little known. In this study, we investigated the metabolic characteristics of dendrobine in vitro and in rats. The metabolic stability and temporal profile of metabolites formation of dendrobine were assayed in human/rat liver microsomal and S9 fractions. Dendrobine metabolites were separated and identified mainly by UPLC-Q/Orbitrap MS. After oral administration of dendrobine (50 mg/kg) to rats, the accumulative excretion rate of dendrobine in feces, urine, and bile was 0.27%, 0.52%, and 0.031%, respectively, and low systematic exposure of dendrobine (AUC 0–∞ = 629.2 ± 56.4 ng·h/mL) was observed. We demonstrated that the elimination of dendrobine was very rapid in liver microsomal incubation (the in vitro elimination t 1/2 in rat and human liver microsomes was 1.35 and 5.61 min, respectively). Dendrobine underwent rapid and extensive metabolism; cytochrome P450, especially CYP3A4, CYP2B6, and CYP2C19, were mainly responsible for its metabolism. Aldehyde dehydrogenase, alcohol dehydrogenase and aldehyde oxidase were involved in the formation of carboxylic acid metabolites. By the aid of in-source fragmentation screening, hydrogen/deuterium exchange experiment, post-acquisition processing software, and available reference standards, 50 metabolites were identified and characterized in liver microsomal incubation and in rats. The major metabolic pathways of dendrobine were N -demethylation, N -oxidation, and dehydrogenation, followed by hydroxylation and glucuronidation. Collectively, the metabolic fate of dendrobine elucidated in this study not only yields benefits for its subsequent metabolism study but also facilitates to better understanding the mode of action of dendrobine and evaluating the pharmacologic efficiency of the high exposure metabolites.

Beauveria bassiana , a representative entomopathogenic fungus, is increasingly being utilized as an eco-friendly pest management alternative to chemical insecticides. This fungus produces a range of insecticidal secondary metabolites that act as antimicrobial and immunosuppressive agents. However, detailed qualitative and quantitative analysis related to these compounds remains scarce, we developed a method for the rapid analysis of these metabolites. Eight secondary metabolites (bassianin, bassianolide, beauvericin, beauveriolide I, enniatin A, A1, and B, and tenellin) were efficiently extracted when B. bassiana -infected Tenebrio molitor larvae were ground in 70% EtOH extraction solvent and subsequently subjected to ultrasonic treatment for 30 min. The eight metabolites were rapidly and simultaneously analyzed using ultra-performance liquid chromatography-quadrupole-Orbitrap mass spectrometry (UPLC-Q-Orbitrap MS). Bassianolide (20.6–51.1 µg/g) and beauvericin (63.6–109.8 µg/g) were identified as the main metabolites in B. basssiana -infected larvae, indicating that they are likely major toxins of B. bassiana . Validation of the method exhibited recovery rates in the range of 80–115% and precision in the range of 0.1–8.0%, indicating no significant interference from compounds in the matrix. We developed a method to rapidly analyze eight insecticidal metabolites using UPLC-Q-Orbitrap MS. This can be extensively utilized for detecting and producing insecticidal fungal secondary metabolites.

Wushicha Granule, an over-the-counter-drug (OTC) prescription, consists of 19 traditional Chinese herbals medicines (CHMs), such as Chaihu, Hongcha, Chuanxiong, Houpo, and Gancao. The five however have not been effectively characterized by the quality-markers (Q-markers) system in current Pharmacopoeia. The study therefore established a novel database-aided ultra-high performance liquid chromatography-quadrupole-orbitrap mass spectrometry (UHPLC-Q-orbitrap MS/MS) strategy. The strategy has putatively identified 52 compounds from Wushicha Granule, mainly including flavonoids, saponins, alkaloid, lignins, and lactones. Especially, saponin “glycyrrhetinic acid” in the Granule was specifically identified as 18β-configuration (rather than 18α-configuration). Meanwhile, two pairs of isomers were fully discriminated, including vitexin vs isovitexin and daidzein vs 7,4'-dihydroxyflavone. 8β-Glycyrrhetinic acid, together with saponin saikosaponin A, alkaloid caffeine, lactone S -senkyunolide A, and lignin magnolol, were further studied using quantum chemical calculation, UV–vis spectra, and anti -counterfeiting validation experiment. In the validation experiment, they have successfully recognized 6 counterfeit Wushicha Granules, by means of a LC–MS equipped extraction software. Based on these results, 8β-glycyrrhetinic acid is recommended to replace the old Q-marker “glycyrrhetinic acid”; while saikosaponin A, caffeine, S- senkyunolide A, and magnolol are recommended as new Q-markers. These recommendations can not only recognize the counterfeits regarding Chaihu, Hongcha, Chuanxiong, Houpo, and Gancao, but also prevent the possible safety-incident. All these will greatly improve the efficiency and specificity of current Pharmacopoeia.

Sayeok-tang (SYT) is a traditional herbal formula comprising three medicinal herbs: Glycyrrhiza uralensis, Zingiber officinale, and Aconitum carmichaeli. Several studies have employed liquid chromatography-mass spectrometry (LC-MS) to qualitatively analyze the components and metabolites of SYT in vitro and in vivo; however, studies on quantitative analysis of SYT, which is important for quality control, are absent or limited to only a few components. In this study, ultrahigh-performance liquid chromatography coupled with quadrupole (UPLC-Q)-Orbitrap-MS was used to screen the phytochemicals of SYT, revealing a total of 42 compounds. Among them, 24 compounds were simultaneously quantified within 20 min via UPLC-TQ-MS/MS in the multiple reaction monitoring mode. The developed analytical method was validated for its linearity (r2 ≥ 0.9992), precision (0.36–2.96%), accuracy (−6.52–4.64%), and recovery (94.39–119.07%) for all analytes, exhibiting acceptable results. The validated method was applied in the analysis of SYT extracts, and the 24 compounds were quantified in the range of 0.004–6.882 mg/g (CV ≤ 3.746%). Among them, liquiritin apioside (6.870–6.933 mg/g), glycyrrhizic acid (5.418–5.540 mg/g), and liquiritin (1.303–1.331 mg/g) from G. uralensis were identified as the relatively abundant compounds. The presented validated analytical method is highly promising for the comprehensive quality control of SYT, offering fast, highly sensitive, and reliable analysis.

Jieyu Anshen Granule is a traditional Chinese medicine prescription used for depression and primarily comprises five herbal medicines: Zhizi, Chaihu, Zhigancao, Danggui, and Yuanzhi. This study established a traditional Chinese herbal medicine‐specific library using emerging ultra‐high‐performance liquid chromatography‐quadrupole‐orbitrap‐tandem mass spectrometry analysis. Through library comparison, the study has fulfilled isomers distinction. As a result, 47 compounds were simultaneously and putatively identified from Jieyu Anshen Granule, including 12 unexpected compounds and 35 expected compounds. The unexpected compounds comprised cyclocommunol, 5‐hydroxyflavone, tangeretin, 3,5,6,7,8,3’,4’‐heptemethoxyflavone, calycosin‐7‐O‐β‐D‐glucoside, 7,4’‐dihydroxyflavone, naringenin‐7‐O‐β‐D‐glucoside, matrine, betaine, jervine, alantolactone, and hypericin. Among the 35 expected compounds, saikosaponin A, saikosaponin D, glycyrrhizic acid, geniposide, ligustilide, and polygalaxanthone III were further investigated using a quantum chemistry approach. Based on these, an effective quality assessment strategy is proposed for the Pharmacopeia, involving the simultaneous analysis of glycyrrhizic acid, geniposide, ligustilide, polygalaxanthone III, saikosaponins A and D through ultra‐high‐performance liquid chromatography‐quadrupole‐orbitrap‐tandem mass spectrometry analysis. This strategy enables the detection of adulteration in relation to Zhizi, Chaihu, Zhigancao, Danggui, and Yuanzhi in Jieyu Anshen Granule. The findings of unexpected compounds will deepen the understanding of chemistry in Jieyu Anshen Granule. Traditional Chinese medicine prescription Jieyu Anshen Granule is analyzed using UHPLC−Q‐Exactive Orbitrap‐MS/MS. Forty‐seven compounds are identified and 12 compounds are found in the Granule for the first time. Five compounds are proposed as Pharmacopeia quality‐markers.

American ginseng, Panax quinquefolius L., is an important medicinal plant with multiple pharmacological effects and high nutritional value. American ginseng from different geographical origins varies in quality and price. However, there was no approach for discriminating American ginseng from different geographical origins to date. In this study, a metabolomic method based on the UPLC–Orbitrap fusion platform was established to comprehensively determine and analyze metabolites of American ginseng from America and Canada, Heilongjiang, Jilin, Liaoning, and Shandong provinces in China. A total of 382 metabolites were detected, including 230 saponins, 30 amino acids and derivatives, 27 organic acids and derivatives, 25 lipids, 17 carbohydrates and derivatives, 10 phenols, 8 nucleotides, and derivatives, as well as 35 other metabolites. Metabolite differences between North America and Asia producing areas were more obvious than within Asia. Twenty metabolites, contributed most to the differentiation of producing areas, were identified as potential markers with prediction accuracy higher than 91%. The results provide new insights into the metabolite composition of American ginseng from different origins, which will help discriminate origins and promote quality control of American ginseng. Metabolite differences between North America and Asia producing areas were more obvious than within Asia. Twenty metabolites, contributed most to the differentiation of producing areas, were identified as potential markers with prediction accuracy higher than 91%. The results provide new insights into the metabolite composition of American ginseng from different origins, which will help discriminate origins and promote quality control of American ginseng.