Sign in to use this feature.

Years

Between: -

Subjects

remove_circle_outline
remove_circle_outline
remove_circle_outline
remove_circle_outline
remove_circle_outline
remove_circle_outline
remove_circle_outline

Journals

Article Types

Countries / Regions

Search Results (87)

Search Parameters:
Keywords = UPLC-Orbitrap-MS

Order results
Result details
Results per page
Select all
Export citation of selected articles as:
26 pages, 4324 KB  
Article
Study on Comprehensive Quality Control of Herba Hyssopi Based on Chemical Components and Pharmacological Mechanism Action
by Zhenxia Zhao, Jiangning Peng, Yingfeng Du, Xinyi Yang, Lilan Fan, Cong Li, Amatjan Ayupbek, Hui Li and Yongli Liu
Molecules 2026, 31(2), 205; https://doi.org/10.3390/molecules31020205 - 6 Jan 2026
Viewed by 2489
Abstract
Herba Hyssopi is a key remedy in Uighur medicine for asthma and cough, frequently used as the monarch or minister herb in prescriptions. However, the lack of effective quality assessment methods complicates the detection of adulteration with common substitutes. In this study, UPLC-LTQ-Orbitrap-MS, [...] Read more.
Herba Hyssopi is a key remedy in Uighur medicine for asthma and cough, frequently used as the monarch or minister herb in prescriptions. However, the lack of effective quality assessment methods complicates the detection of adulteration with common substitutes. In this study, UPLC-LTQ-Orbitrap-MS, network pharmacology, molecular docking, and cell experiments were employed to establish scientific and effective quality control methods to differentiate Hyssopus cuspidatus Boiss from its common adulterants. The results showed that a total of 41 chemical constituents were identified from Herba Hyssopi. Network pharmacology analysis revealed 133 potential target genes associated with its therapeutic actions, among which EGFR, MMP9, TNF, PTGS2, MAPK3, ESR1, and TP53 emerged as key targets. Cellular experiments further demonstrated that diosmin, linarin, and rosmarinic acid significantly suppressed nitric oxide (NO) generation and the release of pro-inflammatory cytokines. Based on these findings, a validated HPLC method was established for the simultaneous quantification of these three bioactive markers, providing a reliable tool for the quality assessment and authentication of Herba Hyssopi. This study offers a scientific basis for improving the standardization and quality control of Herba Hyssopi in traditional medicine applications. Full article
Show Figures

Figure 1

30 pages, 5792 KB  
Article
Comprehensive Chemical Composition Evaluation of Ziziphus jujuba var. spinosa Germplasm Resources and Selection of Elite Cultivars for Seed, Pulp, and Leaf Utilization
by Xiaochen Song, Yongqing Zhang and Longfei Zhang
Molecules 2025, 30(22), 4470; https://doi.org/10.3390/molecules30224470 - 19 Nov 2025
Viewed by 1123
Abstract
Background: Ziziphus jujuba Mill. var. spinosa (Bunge) Hu ex H. F. Chow. (ZS) is a valuable plant with diverse economic applications, as all its organs contain bioactive secondary metabolites. The seeds, known as Suanzaoren in traditional Chinese medicine, are utilized as both [...] Read more.
Background: Ziziphus jujuba Mill. var. spinosa (Bunge) Hu ex H. F. Chow. (ZS) is a valuable plant with diverse economic applications, as all its organs contain bioactive secondary metabolites. The seeds, known as Suanzaoren in traditional Chinese medicine, are utilized as both a medicinal and edible resource, while the fruit pulp and leaves serve as significant raw materials in the food industry. Increasing market demand for Suanzaoren has led to expanded cultivation, though current production practices emphasize seed utilization, resulting in the underutilization of pulp and leaf tissues. In agricultural systems, developing elite varieties is an effective strategy for enhancing crop yield and quality. Breeding initiatives should establish specific objectives aligned with particular end uses, such as seed, pulp, or leaf production. Germplasm serves as the foundational material for breeding programs, so its selection must correspond to intended applications. Evaluating existing germplasm resources based on chemical composition profiles will provide a basis for developing improved ZS varieties. Objective: This study aimed to systematically compare the characteristic chemical composition in the seeds, pulp, and leaves of ZS. By quantifying key chemical components—such as flavonoid glycosides and saponins in seeds, organic acids and phenolic compounds in pulp, and flavonol glycosides and phenolic acids in leaves—we evaluated the quality of ZS germplasm resources. The resulting compositional profiles provide a concrete basis for selecting and breeding elite cultivars tailored to specific end uses, including seed, pulp, or leaf production. Methods: Chemical characterization was performed using ultra-high-performance liquid chromatography coupled with hybrid quadrupole-orbitrap mass spectrometry (UPLC-Q-Exactive Orbitrap MS/MS). Quantitative analysis of chemical composition was conducted using high-performance liquid chromatography with evaporative light scattering detection (HPLC-ELSD). Multivariate statistical analyses—including principal component analysis (PCA), orthogonal partial least squares discriminant analysis (OPLS-DA), and entropy-weighted technique for order preference by similarity to an ideal solution (entropy-weighted TOPSIS)(EWT)—were employed for comprehensive data evaluation. Results: A comprehensive phytochemical analysis of Ziziphi spinosae (ZS) was conducted, identifying 144 distinct compounds across the seeds, pulp, and leaves. Of these, 114 were found in the seeds, 84 in the leaves, and 79 in the pulp. The seeds were particularly rich in flavonoid glycosides, such as spinosin and 6‴-feruloylspinosin, as well as saponins like jujuboside A and B. The pulp was dominated by organic acids, including citric acid, and phenolic compounds, while the leaves were abundant in flavonol glycosides, including rutin, and phenolic acids such as isochlorogenic acid B. Based on the chemical composition profiles, the ZS germplasms were evaluated for specific applications. ZS24, ZS22, and ZS3 were identified as the most suitable for seed production, ZS3, ZS6, and ZS9 for pulp utilization, and ZS20, ZS3, and ZS18 for leaf-based applications. With respect to the integrated utilization of multiple plant parts (roots, stems, and leaves), ZS6, ZS3, and ZS24 demonstrated the highest potential. Conclusions: The identification of superior germplasm resources provides strategic direction for the breeding of elite ZS cultivars. These findings will enable the comprehensive utilization of ZS plant resources and support the high-quality development of related industries. Full article
Show Figures

Figure 1

25 pages, 16990 KB  
Article
Integrative Transcriptomic and Metabolomic Analysis Reveals That Acanthopanax senticosus Fruit Ameliorates Cisplatin-Induced Acute Kidney Injury by Suppressing the NF-κB/PI3K-AKT Pathway via UGT1A1 Regulation
by Liu Han, Zebo Tang, Xiangyu Ma, Qiuyue Zhang, Yu Han, Qi Wang, Jinlong Liu, Xuefeng Bian, Liancong Gao, Mengran Xu and Xin Sun
Int. J. Mol. Sci. 2025, 26(22), 11131; https://doi.org/10.3390/ijms262211131 - 18 Nov 2025
Viewed by 1045
Abstract
The chemical composition of the ethanol extract of Acanthopanax senticosus fruit (ASFEE) was systematically characterized using UPLC-MS/MS (Q Exactive Orbitrap), leading to the identification of 45 compounds. Through integrated network pharmacology and molecular docking analyses, the binding affinities between key bioactive constituents—such as [...] Read more.
The chemical composition of the ethanol extract of Acanthopanax senticosus fruit (ASFEE) was systematically characterized using UPLC-MS/MS (Q Exactive Orbitrap), leading to the identification of 45 compounds. Through integrated network pharmacology and molecular docking analyses, the binding affinities between key bioactive constituents—such as eleutheroside E (EE) and quercetin—and core therapeutic targets were predicted and validated. A total of 125 overlapping targets were identified between ASFEE and acute kidney injury (AKI), with significant enrichment observed in critical signaling pathways, including NF-κB, IL-17, and PI3K-Akt. To evaluate the protective effects of ASFEE, both in vitro (HK-2 cells) and in vivo (murine) models of cisplatin (DDP)-induced AKI were employed. Parameters assessed included cell viability, apoptosis, reactive oxygen species (ROS) production, activation of the NF-κB signaling pathway, kidney function, histopathological alterations, and levels of inflammatory cytokines. ASFEE treatment markedly enhanced HK-2 cell viability and reduced cellular apoptosis and ROS generation. In the murine model, DDP administration resulted in significantly elevated serum creatinine (Scr) and blood urea nitrogen (BUN) levels. Both low- and high-dose ASFEE treatments significantly attenuated these increases, improved overall kidney function, and alleviated kidney tubular damage. Furthermore, ASFEE reduced serum levels of pro-inflammatory cytokines, including IL-1β, IL-6, and TNF-α. Multi-omics integration analysis enabled the identification of differentially expressed genes and metabolites. ASFEE was found to reverse 4689 DDP-induced gene expression changes and 323 metabolic disturbances, with the uridine diphosphate glucuronosyltransferase (UGT)-mediated ascorbic acid metabolism pathway emerging as the central regulatory axis. Key candidate genes and proteins were further validated via real-time quantitative polymerase chain reaction (RT-qPCR) and Western blotting. DDP significantly upregulated the expression of inflammatory markers and associated signaling molecules in kidney tissues, while concurrently downregulating UGT family genes and the UGT1A1 protein involved in uronic acid metabolism. Notably, ASFEE treatment effectively counteracted these alterations, confirming its role in enhancing UGT1A1-mediated metabolic processes and suppressing the NF-κB/PI3K-Akt/IL-17 signaling cascade. These mechanisms contribute to improved antioxidant capacity, mitigation of inflammatory responses, and restoration of metabolic homeostasis, thereby conferring protection against DDP-induced AKI. ASFEE exerts a protective effect on AKI caused by DDP by enhancing antioxidant capacity, inhibiting inflammation and restoring metabolic homeostasis, providing an experimental basis for its subsequent development and application. Full article
(This article belongs to the Section Molecular Pharmacology)
Show Figures

Graphical abstract

15 pages, 2816 KB  
Article
Construction and Comparison of UPLC-QE-Orbitrap-MS and UPLC-MS/MS Methods for the Detection of Diazepam Residues in Complex Aquatic Matrices
by Yuanhao Yang, Yi Li, Qiangbing Tian, Juanning Yang, Yiming Xu, Wen Su, Fei Wang, Siyao Qu, Sien Wen and Wei Cao
Foods 2025, 14(19), 3296; https://doi.org/10.3390/foods14193296 - 23 Sep 2025
Cited by 1 | Viewed by 885
Abstract
A standardized pretreatment protocol was established for simultaneous determination of diazepam and its metabolites—nordazepam, oxazepam, and temazepam—in aquatic products using liquid chromatography–mass spectrometry. Samples were extracted with 0.2% formic acid in acetonitrile (solid–liquid ratio 1:5, m/v), purified via MCX solid-phase [...] Read more.
A standardized pretreatment protocol was established for simultaneous determination of diazepam and its metabolites—nordazepam, oxazepam, and temazepam—in aquatic products using liquid chromatography–mass spectrometry. Samples were extracted with 0.2% formic acid in acetonitrile (solid–liquid ratio 1:5, m/v), purified via MCX solid-phase extraction, eluted with 5% ammoniated methanol, and concentrated under reduced pressure. The residue was reconstituted in 0.2% formic acid–50% acetonitrile aqueous solution. Chromatographic and mass spectrometric conditions were optimized on two platforms: UPLC-QE-Orbitrap-MS and UPLC-MS/MS, with quantification based on internal standards. Both platforms showed excellent linearity across 0.2–200 ng/mL (R2 > 0.997), with detection and quantification limits as low as 0.1 μg/kg and 0.2 μg/kg, respectively. Following Codex Alimentarius guidelines (CAC/GL-71), 330 matrix samples (intra-batch n = 6, inter-batch n = 5) were validated, showing strong inter-platform agreement (Pearson r > 0.990, p < 0.001). Intra-batch RSDs ranged from 1.86% to 14.64%, and inter-batch RSDs from 1.10% to 11.41%. Recoveries ranged from 73.8% to 117.9% (p > 0.05). The dual-platform detection system developed herein demonstrates high sensitivity, strong matrix interference resistance, and excellent reproducibility, enabling accurate trace quantification of diazepam and its metabolites in heterogeneous aquatic samples. Full article
(This article belongs to the Section Food Analytical Methods)
Show Figures

Graphical abstract

15 pages, 1327 KB  
Article
Tentative Identification of Chemical Constituents in Liuwei Dihuang Pills Based on UPLC-Orbitrap-MS
by Lanxiang Yang, Min Tao, Rongping Tao, Mingzhu Cao and Rui Wang
Metabolites 2025, 15(8), 561; https://doi.org/10.3390/metabo15080561 - 21 Aug 2025
Cited by 3 | Viewed by 2405
Abstract
Background: Liuwei Dihuang Pills, a classic traditional Chinese medicine formula, has been widely used in clinical practice for its multiple pharmacological effects. However, the systematic characterization and identification of its chemical constituents, especially the aqueous decoction, remain insufficient, which hinders in-depth research on [...] Read more.
Background: Liuwei Dihuang Pills, a classic traditional Chinese medicine formula, has been widely used in clinical practice for its multiple pharmacological effects. However, the systematic characterization and identification of its chemical constituents, especially the aqueous decoction, remain insufficient, which hinders in-depth research on its pharmacodynamic material basis. Thus, there is an urgent need for a comprehensive analysis of its chemical components using advanced analytical techniques. Methods: After screening chromatographic columns, the ACQUITY UPLC™ HSS T3 column (100 mm × 2.1 mm, 1.8 μm) was selected. The column temperature was set to 40 °C, and the mobile phase consisted of 0.1% formic acid in water (A) and 0.1% formic acid in acetonitrile (B). A gradient elution program was adopted, and the separation was completed within 20 min. Ultra-high performance liquid chromatography–Orbitrap mass spectrometry (UPLC-Orbitrap-MS) combined with a self-established information database was used for the analysis. Results: A total of 80 compounds were tentatively identified, including 13 monoterpenoids, 6 phenolic acids, 16 iridoids, 11 flavonoids, 25 triterpenoids, and 9 other types. Triterpenoids are mainly derived from Poria cocos and Alisma orientale; iridoids are mainly from Rehmannia glutinosa; monoterpenoids are mainly from Moutan Cortex; and flavonoids are mainly from Dioscorea opposita. Among them, monoterpenoids, iridoids, and triterpenoids are important pharmacodynamic components. The cleavage pathways of typical compounds (such as pachymic acid, catalpol, oxidized paeoniflorin, and puerarin) are clear, and their mass spectral fragment characteristics are consistent with the literature reports. Conclusions: Through UPLC-Orbitrap-MS technology and systematic optimization of conditions, this study significantly improved the coverage of chemical component identification in Liuwei Dihuang Pills, providing a comprehensive reference for the research on its pharmacodynamic substances. However, challenges remain in the identification of trace components and isomers. In the future, analytical methods will be further improved by combining technologies such as ion mobility mass spectrometry or multi-dimensional liquid chromatography. Full article
(This article belongs to the Special Issue Analysis of Specialized Metabolites in Natural Products)
Show Figures

Figure 1

21 pages, 1395 KB  
Article
Unlocking the Anti-Breast Cancer Potential of Aralia chinensis L.
by Juan Xue, Lei Li, Yongjia Shu, Chengshi Xie, Tian Lu and Huifang Chai
Curr. Issues Mol. Biol. 2025, 47(8), 662; https://doi.org/10.3390/cimb47080662 - 16 Aug 2025
Viewed by 1402
Abstract
Aralia chinensis L. has shown potential in breast cancer treatment, yet its pharmacodynamically active components and mechanisms remain undefined. To systematically identify the bioactive constituents absorbed into the bloodstream and elucidate their multi-target mechanisms against breast cancer, we employed ultra-high-performance liquid chromatography in [...] Read more.
Aralia chinensis L. has shown potential in breast cancer treatment, yet its pharmacodynamically active components and mechanisms remain undefined. To systematically identify the bioactive constituents absorbed into the bloodstream and elucidate their multi-target mechanisms against breast cancer, we employed ultra-high-performance liquid chromatography in conjunction with Q Exactive Orbitrap mass spectrometry (UHPLC-Q Exactive Orbitrap-MS) alongside serum pharmacochemistry to analyze the chemical constituents of total saponins derived from A. chinensis (TSAC) and to identify the blood-absorbed prototypes in a rat model. Network pharmacology predicted targets and pathways of serum prototypes, validated by molecular docking and in vitro experiments. We identified 38 triterpenoid saponins, 3 steroidal saponins, and 8 triterpenoids in TSAC, with 22 prototype compounds detected in serum. An integrative analysis encompassing 486 compound targets and 1747 genes associated with breast cancer elucidated critical pathways, notably the PI3K-Akt signaling pathway and resistance mechanisms to EGFR tyrosine kinase inhibitors. Molecular docking confirmed strong binding of araloside A and elatoside L to SRC, PIK3R1, PIK3CA, STAT3, and EGFR. In MCF-7 cells, TSAC suppressed proliferation and migration while downregulating Src, PI3K, and EGFR expression at the gene and protein levels. This study successfully identified TSAC’s serum-absorbed bioactive components and demonstrated their anti-breast cancer effects via multi-target mechanisms involving the Src/PI3K/EGFR axis, providing a crucial pharmacological foundation for developing A. chinensis-derived breast cancer therapies. Full article
(This article belongs to the Special Issue Natural Compounds: An Adjuvant Strategy in Cancer Management)
Show Figures

Figure 1

21 pages, 7534 KB  
Article
Investigation of Pharmacological Mechanisms and Active Ingredients of Cichorium intybus L. in Alleviating Renal Urate Deposition via lncRNA H19/miR-21-3p Regulation to Enhance ABCG2 Expression
by Xiaoye An, Yi Xu, Qiuyue Mao, Chengjin Lu, Xiaoyang Yin, Siying Chen, Bing Zhang, Zhijian Lin and Yu Wang
Int. J. Mol. Sci. 2025, 26(16), 7892; https://doi.org/10.3390/ijms26167892 - 15 Aug 2025
Cited by 3 | Viewed by 1274
Abstract
Renal urate deposition is a pathological inflammatory condition characterized by the accumulation of urate crystals in the kidneys, resulting from uric acid supersaturation. Cichorium intybus L. (chicory) is a traditional medicinal herb recognized for its efficacy in treating hyperuricemia and gout; however, its [...] Read more.
Renal urate deposition is a pathological inflammatory condition characterized by the accumulation of urate crystals in the kidneys, resulting from uric acid supersaturation. Cichorium intybus L. (chicory) is a traditional medicinal herb recognized for its efficacy in treating hyperuricemia and gout; however, its effectiveness and underlying mechanisms in mitigating renal urate deposition remain inadequately understood. This study investigates the role of the ATP-binding cassette sub-family G member 2 (ABCG2) transporter and the lncRNA H19/miR-21-3p in renal urate deposition, while also validating the therapeutic effects and mechanisms of chicory extract. Renal urate deposition was induced in rats through the administration of potassium oxonate, adenine, yeast extract, and lipopolysaccharide. The levels of serum uric acid (SUA), urate deposition, inflammation, renal function, and histological changes were analyzed. Dual-luciferase assays, reverse transcription quantitative polymerase chain reaction (RT-qPCR), and immunohistochemistry were utilized to elucidate the relationship among ABCG2, lncRNA H19, and miR-21-3p. The chemical composition and active ingredients of chicory were analyzed using UPLC-LTQ-Orbitrap-MS, along with molecular docking and cell experiments. In rats with renal urate deposition, serum UA levels were elevated, renal UA excretion was reduced, and levels of low inflammatory factors, such as interleukin-6 (IL-6), tumor necrosis factor-alpha (TNF-α), and hypersensitivity C-reactive protein (hs-CRP), were increased. Additionally, significant renal tissue damage accompanied the urate deposition. Notably, these abnormalities were substantially reversed following treatment with chicory extract. A dual-luciferase reporter assay confirmed the regulatory relationships among miR-21-3p, lncRNA H19, and ABCG2. Immunohistochemical analysis and RT-qPCR demonstrated a significant upregulation of miR-21-3p expression, alongside a downregulation of lncRNA H19, ABCG2 mRNA, and ABCG2 expression in the kidney tissue of rats with renal urate deposition. Chicory extract may exert its inhibitory effect on renal urate deposition by regulating the lncRNA H19/miR-21-3p axis to enhance ABCG2 expression. Furthermore, UPLC-LTQ-Orbitrap-MS identified 69 components in the chicory extract, including scopoletin, quercetin-3-O-β-D-glucuronide, 11β,13-dihydrolactucopicrin, and kaempferol-3-O-β-D-glucuronide, which were absorbed into the blood of both normal rats and those with renal urate deposition. Molecular docking and cell experiment further validated the effective regulation of 11β,13-dihydrolactucopicrin in ABCG2 and the lncRNA H19/miR-21-3p axis. The downregulation of ABCG2, mediated by the lncRNA H19/miR-21-3p axis, may represent a critical pathogenic mechanism in renal urate deposition. Chicory alleviates this deposition by modulating the lncRNA H19/miR-21-3p axis to enhance ABCG2 expression, potentially through its component, 11β,13-dihydrolactucopicrin, thereby revealing novel therapeutic insights for renal urate deposition. Full article
(This article belongs to the Section Molecular Pharmacology)
Show Figures

Graphical abstract

20 pages, 1722 KB  
Article
Andean Pistacia vera L. Crops: Phytochemical Update and Influence of Soil-Growing Elemental Composition on Nutritional Properties of Nuts
by Daniela Zalazar-García, Mario J. Simirgiotis, Jessica Gómez, Alejandro Tapia and María Paula Fabani
Horticulturae 2025, 11(8), 925; https://doi.org/10.3390/horticulturae11080925 - 5 Aug 2025
Viewed by 1416
Abstract
Pistachio nuts are among the 50 best foods with the highest antioxidant potential. They have a balanced content of mono- (~70%) and polyunsaturated (~20%) fatty acids, minerals, and bioactive compounds such as tocopherols, phytosterols, and phenolic compounds, which have shown rapid accessibility in [...] Read more.
Pistachio nuts are among the 50 best foods with the highest antioxidant potential. They have a balanced content of mono- (~70%) and polyunsaturated (~20%) fatty acids, minerals, and bioactive compounds such as tocopherols, phytosterols, and phenolic compounds, which have shown rapid accessibility in the stomach. Pistachio consumption provides several health benefits, primarily due to its antioxidant properties and high content of essential nutrients. In this study, we analyzed the mineral composition, total phenolic content (TP), antioxidant activity (AA), and UHPLC/MS-MS polyphenolic profile of three Argentinian pistachio crops. Additionally, the physicochemical parameters and the elemental profiles of the growing soils were determined, as they influence mineral uptake and the synthesis of bioactive compounds in pistachio kernels. The TP was not significantly modified by the growing soils, with Crop3 presenting the highest TP content (276 ± 14 mg GA/100 g DW). Crop3 exhibited 18% higher TP content compared to Crop2. Similarly, FRAP values ranged from 28.0 to 36.5 mmol TE/100 g DW, with Crop1 showing a 30% increase compared to Crop2. DPPH values varied from 19.0 to 24.3 mmol TE/100 g DW, with Crop1 displaying 28% higher activity than Crop2. However, the polyphenolic profile was similar for all crops analyzed. Thirty compounds were identified; only Crop 1 contained the flavanone eriodyctiol and the isoflavone genistein, while the flavanone naringenin and the flavone luteolin were identified in Crop1 and Crop3. Regarding mineral content, the pistachio kernels mainly contained K, Ca, and Mg. Multivariate analyses revealed distinct elemental and antioxidant profiles among crops. LDA achieved classification accuracies of 77.7% for soils and 74.4% for kernels, with Pb, Zn, Cu, Rb, Sr, and Mn as key discriminants. CCA confirmed strong soil–kernel mineral correlations (r = 1), while GPA showed higher congruence between antioxidant traits and kernel composition than with soil geochemistry. These findings underscore the importance of soil composition in determining the nutritional quality of pistachio kernels, thereby supporting the beneficial health effects associated with pistachio consumption. Full article
Show Figures

Graphical abstract

34 pages, 8372 KB  
Article
Supercomputing Multi-Ligand Modeling, Simulation, Wavelet Analysis and Surface Plasmon Resonance to Develop Novel Combination Drugs: A Case Study of Arbidol and Baicalein Against Main Protease of SARS-CoV-2
by Hong Li, Hailong Su, Akari Komori, Shuxuan Yang, Hailang Luo, Angela Wei Hong Yang, Xiaomin Sun, Hongwei Li, Andrew Hung and Xiaoshan Zhao
Pharmaceuticals 2025, 18(7), 1054; https://doi.org/10.3390/ph18071054 - 17 Jul 2025
Cited by 1 | Viewed by 1424
Abstract
Background/Objectives: Combination therapies using traditional Chinese medicine and Western drugs have gained attention for their enhanced therapeutic effects and reduced side effects. Toujie Quwen Granules (TQG), known for its antiviral properties, particularly against respiratory viruses, could offer new treatment strategies when combined [...] Read more.
Background/Objectives: Combination therapies using traditional Chinese medicine and Western drugs have gained attention for their enhanced therapeutic effects and reduced side effects. Toujie Quwen Granules (TQG), known for its antiviral properties, particularly against respiratory viruses, could offer new treatment strategies when combined with antiviral drugs like arbidol, especially for diseases such as Coronavirus disease. This study investigates the synergistic mechanisms between arbidol and components from TQG against the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) main protease (Mpro). Methods: We identified compounds from TQG via existing data. Multi-ligand molecular docking, pharmacokinetic/toxicity screening, and preliminary simulations were performed to assess potential synergistic compounds with arbidol. UPLC-Q-Exactive Orbitrap-MS verified the presence of these compounds. Extended simulations and in vitro assays, including Luciferase and surface plasmon resonance, validated the findings. Results: Five compounds interacted with arbidol in synergy based on docking and preliminary dynamics simulation results. Only Baicalein (HQA004) could be identified in the herbal remedy by untargeted metabolomics, with ideal pharmacokinetic properties, and as a non-toxic compound. Extended simulations revealed that HQA004 enhanced arbidol’s antiviral activity via a “Far” Addition Mechanism #2, with an optimal 2:1 arbidol:HQA004 ratio. The movements of arbidol (diffusion and intramolecular conformational shifts) in the system were significantly reduced by HQA004, which may be the main reason for the synergism that occurred. In vitro experiments confirmed an increased inhibition of Mpro by the combination. Conclusions: HQA004 demonstrated synergistic potential with arbidol in inhibiting Mpro. The development of combination therapies integrating Western and herbal medicine is supported by these findings for effective antiviral treatments. Full article
(This article belongs to the Special Issue Antiviral Agents, 2024)
Show Figures

Graphical abstract

24 pages, 4000 KB  
Article
A Comprehensive Quality Evaluation System for Medicinal Leeches by Integrating Macromolecular Protein Analysis and Small-Molecule Marker Detection as Well as Quantitative Bioassays
by Wenduan Wang, Yufei Liu, Wenjiao Lou, Liangmian Chen, Tianze Xie, Zhimin Wang, Yue Ma and Huimin Gao
Pharmaceuticals 2025, 18(6), 887; https://doi.org/10.3390/ph18060887 - 13 Jun 2025
Cited by 1 | Viewed by 1345
Abstract
Background/Objectives: Medical leech (Hirudo in the Chinese Pharmacopoeia) is renowned in traditional medicine for its significant antithrombin activity. As an animal-derived medicine with complex and incompletely understood composition, its insufficient quality control measures are met with widespread counterfeiting caused by limited animal [...] Read more.
Background/Objectives: Medical leech (Hirudo in the Chinese Pharmacopoeia) is renowned in traditional medicine for its significant antithrombin activity. As an animal-derived medicine with complex and incompletely understood composition, its insufficient quality control measures are met with widespread counterfeiting caused by limited animal resources and rising demand. Methods: In this study, an integrated quality evaluation strategy guided by “Totality of the Evidence” (TOE) method is proposed. This strategy combines chemical characterization of small and macromolecular components with bioassays relevant to its clinical functions. A total of 28 batches of samples were analyzed, comprising 23 genuine and 5 counterfeit batches. Species origins were identified by morphology and DNA barcoding. Chemical characterization included TLC, HPLC and UPLC-QTOF-MS/MS for small molecules, and SDS-PAGE with HPLC-Orbitrap Fusion Lumos Tribrid-MS for macromolecules. Antithrombotic activity was assessed by thrombin titration and platelet aggregation assays. Results: Several characteristic components were discovered and identified as key quality control markers, including eight small molecules such as an unreported compound SZ-1, plus seven major differential proteins across species. Based on these markers, accurate and rapid authentication methods were established using SDS-PAGE for macromolecules, and both HPLC and TLC for small molecules. Furthermore, using bioassay methods we established for quality evaluation, Hirudo nipponica exhibits potent anti-thrombin activity and inhibits platelet aggregation, while Whitmania pigra shows weak anti-thrombin activity and promotes platelet aggregation. Conclusions: This quality evaluation strategy is not only applicable for the quality assessment of genuine Hirudo products of different origins, but also for distinguishing medical leeches from their counterfeits. Full article
(This article belongs to the Section Natural Products)
Show Figures

Graphical abstract

22 pages, 16693 KB  
Article
The Therapeutic Potential of Bombyx Batryticatus for Chronic Atrophic Gastritis Precancerous Lesions via the PI3K/AKT/mTOR Pathway Based on Network Pharmacology of Blood-Entering Components
by Xiaojie Wang, Miaomiao Chang, Kun Feng, Qingyue Wang, Bowen Li and Weijuan Gao
Pharmaceuticals 2025, 18(6), 791; https://doi.org/10.3390/ph18060791 - 25 May 2025
Cited by 2 | Viewed by 1922
Abstract
Background: Chronic atrophic gastritis precancerous lesions (PL-CAG) are characterized by the atrophy of gastric mucosal glands, often accompanied by intestinal metaplasia or dysplasia. Timely intervention and treatment can effectively reverse its malignant progression and prevent the onset of gastric cancer. Bombyx Batryticatus (BB) [...] Read more.
Background: Chronic atrophic gastritis precancerous lesions (PL-CAG) are characterized by the atrophy of gastric mucosal glands, often accompanied by intestinal metaplasia or dysplasia. Timely intervention and treatment can effectively reverse its malignant progression and prevent the onset of gastric cancer. Bombyx Batryticatus (BB) exhibits a range of pharmacological effects, including anticoagulation, antiepileptic properties, anticancer activity, and antibacterial effects. However, the pharmacological basis and mechanisms underlying BB’s efficacy in treating PL-CAG remain unclear. Methods: A three-factor modeling approach was implemented to develop a rat PL-CAG model, while the MNNG-induced PLGC (precancerous lesions of gastric cancer) cell model was served as a cell PL-CAG model. UPLC-QE-Orbitrap-MS/MS (Ultra performance liquid chromatography-quadrupole-electrostatic field orbital trap high-resolution mass spectrometry) was utilized to perform an in-depth analysis of the components in the plasma extract of BB. Leveraging network pharmacology, molecular docking analyses, and experimental validation, we initially elucidated the potential mechanisms through which BB mediates its therapeutic effects on PL-CAG at both in vivo and in vitro levels. Results: Prototype compounds of 42 blood-entering components were identified by UPLC-QE-Orbitrap-MS/MS analysis. Network pharmacology analysis and molecular docking studies indicate that the core targets are primarily enriched in the PI3K-Akt signaling pathway, and the key components, including Nepitrin, Quercetin 3-O-neohesperidoside, Rutin, and others, exhibited stable docking conformations with the first eleven pivotal targets. Both in vivo and in vitro experiments validated that BB may effectively treat PL-CAG via modulation of the PI3K-Akt signaling pathway. Conclusions: The therapeutic efficacy of BB in the management of PL-CAG may be achieved through the synergistic interaction of multiple components and targets, which may be more closely related to the inhibition of the PI3K/AKT signaling pathway. This approach will establish a solid experimental foundation and provide essential data for the clinical application of BB in treating PL-CAG, while also facilitating further research initiatives. Full article
(This article belongs to the Section Natural Products)
Show Figures

Figure 1

22 pages, 12924 KB  
Article
In Vitro Biotransformation of Ziziphi Spinosae Semen Saponins by Gut Microbiota from Healthy and Insomniac Groups
by Xiaofang Cui, Shengmei Zhang, Ling He, Huizhu Duan, Yujun Xie, Xiangping Pei, Yan Yan and Chenhui Du
Int. J. Mol. Sci. 2025, 26(9), 4011; https://doi.org/10.3390/ijms26094011 - 24 Apr 2025
Cited by 1 | Viewed by 1663
Abstract
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 [...] Read more.
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. Full article
(This article belongs to the Section Molecular Microbiology)
Show Figures

Graphical abstract

20 pages, 5401 KB  
Article
Detection of Cereibacter azotoformans-YS02 as a Novel Source of Coenzyme Q10 and Its Metabolic Analysis
by Meijie Song, Qianqian Xu, Rifat Nowshin Raka, Chunhua Yin, Xiaolu Liu and Hai Yan
Antioxidants 2025, 14(4), 429; https://doi.org/10.3390/antiox14040429 - 1 Apr 2025
Viewed by 1605
Abstract
Coenzyme Q10 (CoQ10), a high-value-added nutraceutical antioxidant, exhibits an excellent ability to prevent cardiovascular disease. Here, a novel Cereibacter azotoformans strain, designated YS02, was isolated for its ability to produce CoQ10 and genetically characterized by whole genome sequencing (WGS). The CoQ10 biosynthesis and [...] Read more.
Coenzyme Q10 (CoQ10), a high-value-added nutraceutical antioxidant, exhibits an excellent ability to prevent cardiovascular disease. Here, a novel Cereibacter azotoformans strain, designated YS02, was isolated for its ability to produce CoQ10 and genetically characterized by whole genome sequencing (WGS). The CoQ10 biosynthesis and metabolism differences of YS02 under various culture conditions were also systematically investigated. Phylogenetic analysis based on 16 S rRNA genes, along with taxonomic verification using average nucleotide identity (ANI) analysis, confirmed its classification as C. azotoformans. Enzymatic genes dxs, dxr, idi, ubiA, and ubiG were annotated in YS02, which are critical genetic hallmarks for CoQ10 biosynthesis. Under aerobic–dark cultivation, YS02 grows well, and CoQ10 production can reach 201 mg/kg. A total of 542 small-molecule metabolites were identified from YS02 in aerobic–dark and anaerobic–light cultivation via ultra-high performance liquid chromatography–coupled quadrupole orbitrap high-resolution mass spectrometry (UPLC-Q-Exactive Orbitrap MS). Additionally, 40 differential metabolites were screened through multivariate statistical analysis. Metabolic pathway analysis revealed that the biosynthesis of phenylalanine, tyrosine, and tryptophan might be latent factors influencing CoQ10 production discrepancies within YS02 under both cultural modes. These findings represent new insights into the metabolic mechanism of YS02 and underscore its potential as an alternative strain source for industrial CoQ10 production, enriching the existing resources. Full article
Show Figures

Figure 1

16 pages, 3133 KB  
Article
Phytochemical Profile and Antioxidant Activity of the Tuber and Peel of Pachyrhizus erosus
by Jing Xiang, Shiting Huang, Xingyu Wu, Yixuan He, Haiyan Shen, Shuangyang Tang, Fengyuan Zhu and Ying Luo
Antioxidants 2025, 14(4), 416; https://doi.org/10.3390/antiox14040416 - 31 Mar 2025
Cited by 2 | Viewed by 2465
Abstract
This study systematically investigated the antioxidant activities and phytochemical profiles of petroleum ether (PE), ethyl acetate (EtOAc), n-butanol (n-BuOH) and aqueous fractions of edible (tubers) and non-edible portions (peels) of Pachyrhizus erosus. The results showed that both the tubers and peels from P. [...] Read more.
This study systematically investigated the antioxidant activities and phytochemical profiles of petroleum ether (PE), ethyl acetate (EtOAc), n-butanol (n-BuOH) and aqueous fractions of edible (tubers) and non-edible portions (peels) of Pachyrhizus erosus. The results showed that both the tubers and peels from P. erosus were rich in polyphenols and flavonoids, whereas the EtOAc fraction of peels had the highest polyphenol content, and the PE fraction of peels had the highest total flavonoid content. ABTS, DPPH, and FRAP assays revealed that both the EtOAc fraction of tubers and peels from P. erosus showed significant antioxidant activity, whereas the EtOAc fraction of peels possessed better antioxidant activity than that of tubers. UPLC-Orbitrap-MS/MS analysis indicated that thirty compounds were identified from the EtOAc fractions of peels and tubers, including twenty-one flavonoids, six phenolics, two coumarins, and one lignan, some of which have previously been revealed to display significant antioxidant and anti-inflammatory effects via the Nrf2-Keap1 and NF-κB signaling pathways. These findings provide robust scientific evidence for the health-promoting properties and pharmaceutical potential of P. erosus, and its non-edible portion (peels) has great potential for use as a natural antioxidant in the food, cosmetic, and pharmaceutical industries. Full article
Show Figures

Figure 1

24 pages, 3794 KB  
Article
Mid-Level Data Fusion Techniques of LC-MS and HS-GC-MS for Distinguishing Green and Ripe Forsythiae Fructus
by Qingling Xie, Hanwen Yuan, Shiqi Liu, Ling Liang, Jiangyi Luo, Mengyun Wang, Bin Li and Wei Wang
Molecules 2025, 30(7), 1404; https://doi.org/10.3390/molecules30071404 - 21 Mar 2025
Cited by 1 | Viewed by 1960
Abstract
Forsythia suspensa is a crucial plant resource due to its considerable edible and medicinal value. Its fruit, named Forsythiae Fructus (FF), has been widely used in Traditional Chinese Medicine (TCM). According to the fruit maturity stage, FF is categorized into GFF (green Forsythiae [...] Read more.
Forsythia suspensa is a crucial plant resource due to its considerable edible and medicinal value. Its fruit, named Forsythiae Fructus (FF), has been widely used in Traditional Chinese Medicine (TCM). According to the fruit maturity stage, FF is categorized into GFF (green Forsythiae Fructus) and RFF (ripe Forsythiae Fructus). In this study, metabolomics based on UPLC-Q/Orbitrap MS and HS-GC-MS, combined with chemometric methods, was employed to differentiate GFF from RFF and identify potential differential metabolites. Additionally, the mid-level data fusion method was employed to integrate data from both techniques, and the performance of the OPLS-DA model (R2Y = 0.986, Q2 = 0.974) surpassed that of the single HS-GC-MS technique (R2Y = 0.968, Q2 = 0.930). Moreover, using the criteria of VIP > 1 and p-value < 0.05, 30 differential compounds were selected via mid-level data fusion, compared to the initial 61 differential compounds identified by single techniques, effectively reducing data noise and eliminating irrelevant variables. This study provides a comprehensive analysis of volatile and non-volatile compounds in FF, offering valuable insights into quality control and clinical differentiation between GFF and RFF. The findings highlight the potential use of multi-technology metabolomics in the quality control of TCM and offer new perspectives for future research on medicinal plants. Full article
(This article belongs to the Special Issue The Application of LC-MS in Pharmaceutical Analysis)
Show Figures

Graphical abstract

Back to TopTop