Phytochemical Analysis最新文献

Purpose: This study aimed to identify the bioactive ingredients of Shanzhen Mingmu Pill (SMP) and investigate its mechanisms of action against diabetic retinopathy (DR).

Methods: We performed a qualitative analysis of SMP and drug-containing serum using UPLC-Q-Exactive MS/MS. Network pharmacology was applied to predict core targets and signaling pathways, followed by the construction of a "formula-component-target-pathway-disease" topological network. Molecular docking was employed to predict the binding capabilities between core targets and active constituents, followed by molecular dynamics simulations to validate the docking results. Furthermore, in vitro experiments using high glucose-induced human retinal microvascular endothelial cells (HRMECs) were performed to validate the anti-DR efficacy and mechanism.

Results: We identified 159 chemical components in SMP, along with 16 prototype components and 11 metabolites in serum. The core targets, including TP53, SRC, STAT3, ESR1, and AKT1, were identified through network pharmacology, and strong binding affinities between the active components and these targets were confirmed by molecular docking. In vitro, SMP significantly attenuated high glucose-induced apoptosis and reduced intracellular reactive oxygen species (ROS) levels in HRMECs. Western blot showed that this protective effect was mediated through the PI3K-Akt signaling pathway.

Conclusion: The chemical components, blood-absorbed components, potential targets, and mechanistic pathways of SMP in DR treatment were systematically elucidated. This study preliminarily determined the material basis and pharmacological mechanisms of SMP, laying a foundation for further translational research and clinical application.

Introduction: Multiorigin phenomenon is quite common in Chinese herbal medicine, whereas quality consistency evaluation among the involved plant species is seldom considered.

Objectives: The present study, taking Taraxaci herba as a typical case, aimed to develop a strategy based on a combination of chemical similarity and in vitro bioequivalence to evaluate the quality consistency of three Taraxacum species.

Materials and methods: The chromatographic fingerprints were established through two approaches, namely, high-performance liquid chromatography coupled with photodiode array detector and quadrupole time-of-flight mass spectrometry (HPLC-PDA/QTOF-MS) and gas chromatography coupled with quadrupole time-of-flight mass spectrometry (GC-QTOF-MS). The common characteristic peaks from chromatographic fingerprints were quantified. The bioactivities were tested by antioxidant and anti-inflammatory activity assays. Quality consistency of the three Taraxacum species was globally evaluated by using a combination of chemical similarity and in vitro bioequivalence through univariate and multivariate statistical analysis.

Results: The statistical results showed no classification of the three species based on contents of quantified analytes and in vitro bioactivities, respectively.

Conclusion: This study not only demonstrated the medicinal interchangeability of three species of Taraxaci herba but also proposed a comprehensive strategy to evaluate quality consistency of multiorigin Chinese herbal medicines by integrating chemical similarity and in vitro bioequivalence.

Introduction: Evodia fructus (EF) is a traditional Chinese medicine with a long history of medicinal use. However, its slight hepatotoxicity hindered the development of its drug safety profile. Consequently, it was essential to elucidate the composition of its chemical components, as well as its absorption and metabolism within the body.

Objective: We aimed to conduct a comprehensive and systematic analysis of the chemical components of EF, as well as the constituents present in vivo following administration to rats. Additionally, to refine the research on the identification of EF compounds and speculate on their potential medicinal ingredients, the mass spectrometry cleavage pathways and in vivo metabolic pathways of various compound types were summarized.

Methods: Ultra-high performance liquid chromatography-quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF-MS) was employed to qualitatively analyze the components and metabolites of EF in vitro and in vivo. The compounds were identified using MassLynx 4.1 software, which facilitated the analysis of retention time, precise molecular mass, and both primary and secondary spectrometry data.

Results: A total of 93 constituents were detected from the ethanol extract of EF. Moreover, 73 prototype constituents and 66 metabolites were observed and inferred from the plasma, urine, and feces of rats following administration.

Conclusion: The chemical compounds of EF can be primarily categorized into alkaloids, flavonoids, terpenoids, and phenylpropanoids. The predominant compounds present in vivo were the prototype components, and the metabolites were mostly alkaloids and terpenoids. The metabolic pathways involved included hydroxylation, hydrogenation, methylation, and glucuronide conjugation, etc.

Introduction: Notopterygium incisum is a traditional Chinese and Tibetan medicinal herb widely used for treating colds, rheumatism, and musculoskeletal disorders.

Objectives: The aims of the study were to isolate sesquiterpenoids and polyacetylenes from N. incisum rhizomes and to evaluate their potential anti-rheumatoid arthritis activity.

Methods: Compounds were isolated using chromatographic techniques. Structures were elucidated by 1D/2D NMR, UV, IR, and HRESIMS, and absolute configurations were assigned using TD-DFT ECD calculations. Their anti-RA activity was assessed by measuring pro-inflammatory cytokine inhibition in TNF-α-induced MH7A cells. Some compounds were evaluated by molecular docking and molecular dynamics simulations to further explore possible molecular targets related to RA.

Results: Twenty-one compounds, including seven new ones and one newly identified natural product, were obtained. Several compounds showed significant inhibition of pro-inflammatory cytokines in TNF-α-induced MH7A cells. Molecular docking also revealed varying degrees of binding affinity to RA-relevant proteins, and dynamics simulations confirmed the stability of most selected complexes.

Conclusions: A series of sesquiterpenoids and polyacetylenes was isolated. Several compounds exhibited notable anti-inflammatory activity, suggesting that these structural types may underlie the anti-RA effects of N. incisum.

Introduction: Accurate discrimination of Panax ginseng, P. quinquefolius, and P. notoginseng is crucial in traditional Chinese medicine (TCM). Distinct from conventional small molecule compounds (e.g., saponins, volatile oils), proteins, or polysaccharides, this study pioneers small molecular weight saccharide fractions (SMS) as a novel class of biomarkers for species differentiation.

Objectives: This study aimed to develop an SMS-based method for distinguishing the three Panax plants.

Methods: A simple and reproducible workflow was developed for obtaining natural SMS from the three Panax species through systematic optimization of ultrasonic extraction protocols and purification procedures. The chemical structures of three SMS were characterized by integrating non-targeted HILIC-ESI^--QTOF-MS^E with targeted HILIC-ESI^--QTOF-MS² analysis. SMS-based fingerprinting of the three Panax species was constructed using HPAEC-PAD, followed by multivariate statistical models (PCA, PLS-DA, and LDA models) for species discrimination and cluster analysis.

Results: The optimal extraction conditions were identified as 60°C, a solid-liquid ratio of 1:30, 50 min duration, and 50% ethanol concentration. SMS with degrees of polymerization (DPs) 2 to 13 were identified, revealing preliminary structural differences among the three Panax species. The established HPAEC-PAD fingerprinting combined with multivariate models (PCA, PLS-DA, and LDA) enabled distinct species separation and achieved high classification accuracy, with successful prediction of external validation samples.

Conclusions: This study presents the first integration of HPAEC-PAD fingerprinting with multivariate statistical models for successfully discriminating three Panax species based on SMS, validating SMS as a reliable class of biomarkers for species identification and offering a distinct alternative to traditional markers.

Background: Dioscoreae Rhizoma (DR) is a plant recognized for its dual medicinal and edible applications, exhibiting notable therapeutic efficacy, particularly in the treatment of postmenopausal osteoporosis (PMOP) associated with estrogen deficiency.

Objective: This study sought to systematically identify bioactive compounds present in DR that interact with estrogen receptor β (ESR2) and employ affinity ultrafiltration in conjunction with UPLC-QE-Orbitrap-MS to find possible therapy options for PMOP.

Methods: In this study, a C18 column was employed to fractionate the DR extract into distinct fractions, and the optimal active site in DR was identified based on its osteoprotegerin (OPG) content in MC3T3-E1 cells. To identify the DR components exhibiting high binding affinity for ESR2, affinity ultrafiltration coupled with UPLC-QE-Orbitrap-MS was utilized. These findings were further corroborated through molecular docking and molecular dynamics simulations. To further validate the osteogenic effects of the identified compounds, CCK-8 proliferation assays, along with OPG and alkaline phosphatase (ALP) activity assays, were employed.

Results: The 30% DR fraction demonstrated significant anti-PMOP activity. Acacetin, Adenosine, and Procyanidin B2 are recognized as the principal active constituents responsible for the anti-PMOP effects of DR.

Conclusion: This study introduces a comprehensive approach combining affinity ultrafiltration with UPLC-QE-Orbitrap-MS and molecular docking to efficiently identify ESR2-targeted therapeutic compounds for PMOP in DR. The findings offer both theoretical and empirical foundations for the advancement of novel therapeutic strategies for PMOP.

Introduction: Langdu (SSC) is the dried root of Stellera chamaejasme L. Due to its toxicity, the milk-processed (NSC), Terminalia chebula decoction-processed (HSC), wine-processed (JSC), and vinegar-processed (CSC) products are predominantly employed in clinical practice.

Objective: To illuminate the difference in color, volatile, and non-volatile compounds among the processed products of SC.

Material and methods: SC was processed into five products. Color characteristics, volatile, and non-volatile compounds were systematically analyzed using electronic eye, electronic nose, and HPLC analyses. Multivariate statistical analyses comprising principal component analysis (PCA), hierarchical cluster analysis (HCA), discriminant factor analysis (DFA), partial least squares discriminant analysis (PLS-DA), and correlation analysis were performed.

Results: Following processing, significant differences in color, volatile, and non-volatile components were observed. The established chemometric models demonstrated rapid discriminative capability to the five products, with seven volatile components and 16 non-volatile components identified as potential chemical markers. Quantitative analysis revealed increased levels of daphnetin and scopoletin and decreased levels of bergenin and chamaechromone after processing. Pearson's correlation analysis revealed significant positive correlations between the lightness (L*) value in the CIELAB color space and scopoletin (p < 0.001) or 7-hydroxycoumarin (p < 0.001), while the b* (yellow-blue) axis showed significant positive correlations with daphnetin (p < 0.001) and isopimpinellin (p < 0.05) contents. Additionally, a* (red-green) axis showed significant negative correlations with daphnetin, 7-hydroxycoumarin, and daphnoretin levels (p < 0.01).

Conclusion: The established models efficiently, accurately, and reliably discriminated the different processed products of SC through multidimensional characterization. These potential chemical markers and correlation patterns provide the scientific foundation for toxicity reduction assessment and processing standardization.

Polyphenols are the plant-derived chemicals that have antioxidant properties and provide a wide range of health applications. Traditional polyphenol extraction techniques are limited in scalability, efficiency, and environmental effect. To address these constraints, various advanced approaches came into existence, like ultrasound-assisted extraction, microwave-assisted extraction, and supercritical fluid extraction. These sophisticated approaches come with several benefits over traditional extraction approaches. These advanced extraction methods are more efficient, use very low amounts of solvents, and have minimal environmental effect. These techniques can retain the integrity of bioactive chemicals and are suitable for large-scale extraction, too. Polyphenol-rich extracts have a wide range of uses. They can be utilized as ingredients or additives in foods, cosmetics, and coatings and packing materials. The advancement of these new techniques will be critical for the future polyphenol extraction with an emphasis on sustainability-related factors. These approaches have the potential to address the growing demand for polyphenols while also helping to create more efficient and sustainable extraction procedures.

Introduction: Antibiotic-associated diarrhea (AAD) is a common side effect after the use of antibiotics, characterized by symptoms like diarrhea and abdominal pain. However, the active components and in vivo metabolism of the Coptidis Rhizoma-Aucklandiae Radix herb pair (CR-AR) in the treatment of AAD remain unclear.

Objective: This study aimed to (1) investigate the prototype components, metabolites, and potential metabolic pathways of CR-AR in AAD mice and (2) compare the concentration of six active components between healthy and AAD mice.

Materials and methods: AAD model mice received oral administration of the CR-AR extract. UPLC-Q-Exactive-Orbitrap-HRMS was used to analyze the prototype components and metabolites in serum, feces, and intestines of AAD mice. A prototype components-targets-pathways-AAD network was developed using network pharmacology to identify active components and effective targets of CR-AR in treating AAD, based on prototypes detected in serum, fecal, and intestinal samples. Additionally, a comparative analysis of the concentration of six active components was conducted between healthy and AAD mice using UPLC-QqQ-MS.

Results: A total of 45 components were identified in the extract of CR-AR. Among them, 16 prototype compounds and 47 metabolites were identified, and potential metabolic pathways (including hydroxylation, demethylation, reduction, hydrolysis, hydrogenation, and glucuronidation) were proposed. Based on the 16 prototype components, six potentially active components (berberine, jatrorrhizine, palmatine, columbamine, epiberberine, and dehydrocostus lactone) were screened from the prototype components-targets-pathways-AAD disease network. Targeted quantitative analysis showed that alkaloid-based active components were significantly more concentrated in the intestines of AAD mice than in healthy mice after 6 h (p < 0.05).