Current Analytical Chemistry - Online First

In Traditional Chinese Medicine (TCM), BSS refers to impaired circulation or stagnation of blood flow and formation of bruises. The primary therapeutic strategy to treat BSS involves invigorating blood circulation. PRR is a widely used TCM herb for treating acute and critical diseases caused by BSS. However, the anticoagulant effects of different compounds of PRR on BSS remain elusive. The aim of the study was to investigate the pharmacological role of different chemical constituents of Paeoniae Radix Rubra (PRR) in the modulation of anticoagulation in Blood Stasis Syndrome (BSS). This study aimed to analyze the therapeutic effect of PRR on BSS and to assess the ameliorative effect of different chemical constituents of PRR on blood circulation, clotting time, and platelet aggregation in rats with acute BSS.

Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP) was used to screen the targets of PRR, and genes causing BSS were predicted using PharmGKB, OMIM, and TTD databases. Intersected genes between PRR and BSS targets were visualized in Venn diagrams. Core target networks of Protein-Protein Interaction (PPI) and cross-targets were constructed using Cytoscape 3.7.1, and the cross-targets were enriched using the Database for Annotation, Visualization, and Integrated Discovery (DAVID) database. Furthermore, the effects of PRR on platelet aggregation, plasma viscosity, and whole blood viscosity in the rats with BSS were examined by blood rheology and other methods. The serum levels of Endothelin-1 (ET-1), Nitric Oxide (NO), Thromboxaneb2 (TXB2), and 6-keto-Prostaglandin F1 α (6-keto-PGF1α) in the rats were measured by the Enzyme-Linked Immunosorbent Assay (ELISA) method.

The main active compounds of PRR, including total glycosides, flavonoids, and polysaccharides, were identified using the TCMSP database. A total of 31 cross-targets were obtained from the intersection between 129 active targets of PRR and 345 causative genes of BSS. PPI network identified genes such as Albumin (ALB), SRC Proto-Oncogene, Non-Receptor Tyrosine Kinase (SRC), and AKT Serine/Threonine Kinase 1 (AKT1) as the core targets of PRR in alleviating BSS. Enrichment analysis showed that the common targets were mainly associated with several biological processes, including lipid and atherosclerosis, adherens junction, and focal adhesion. Following the intervention with PRR extract, the whole blood viscosity and plasma viscosity were reduced, and platelet aggregation was inhibited in the model rats in comparison to the model group. Moreover, PRR treatment also promoted thrombin time (TT), prothrombin time (PT), and Activated Partial Thromboplastin Time (APTT), increased the level of NO and 6-keto-PGF1α, but reduced the level of Fibrinogen content (FIB) and ET-1 and TXB2 in the serum of the model rats.

The present research systematically explored the anticoagulant effect of the chemical constituents of PRR on BSS in rats, applying network pharmacology analysis.

The current findings provided a theoretical foundation for the pharmacological basis of using PRR in the management of BSS.

Inflammatory disorders profoundly affect quality of life, with existing treatments often limited by resistance, adverse effects, and administration challenges. Andrographis paniculata, highly esteemed for its potent anti-inflammatory efficacy, harbors andrographolide, a pharmacologically active compound whose clinical utilization is impeded by its limited aqueous solubility and reduced oral bioavailability.

To address these limitations, we synthesized a mixture of andrographolide sulfonated derivatives to improve solubility. The major derivatives were isolated and analyzed qualitatively by NMR and UHPLC-Q/TOF-MS. Their anti-inflammatory effects were evaluated using a zebrafish inflammation model, and the most active derivatives were further analyzed through network pharmacological analysis to uncover the underlying anti-inflammatory mechanisms.

The synthesis of andrographolide sulfonate derivatives enhanced andrographolide’s solubility. Structural characterization of the seven predominant derivatives was performed. Testing in a zebrafish model revealed that andrographolide and three sulfonated derivatives substantially reduced inflammation. Network pharmacology analysis identified significant connections in the “active compounds-inflammation targets-pathways-therapeutic effects” network, highlighting important biological processes and six key molecular targets (PRKCA, PRKCB, MAPK14, IL6, CASP3, and CDK4) associated with the anti-inflammatory actions of these derivatives.

This integrative chemical–bioinformatic workflow significantly enhances the solubility of andrographolide while preserving its anti-inflammatory potency and identifying six key inflammatory targets. It therefore provides a transferable blueprint for optimising hydrophobic natural products and accelerating anti-inflammatory drug discovery.

Overall, this study not only improves the solubility and maintains the anti-inflammatory efficacy of andrographolide through sulfonation but also elucidates the underlying potential mechanisms of action of its sulfonated derivative mixture.

Geographical location plays a critical role in the distribution and potency of medicinal plants. Climate, soil composition, and other factors significantly affect the chemical composition of plants and their medicinal properties. This study aims to investigate how the expression of biodiversity manifests in the phytocompound of Hydrocotyle rotundifolia from different biogeographical locations across the Indian subcontinent.

The study analyzed the amount of genistein in the aerial part of H. rotundifolia across three different biogeographical zones using a precise, simple, and highly reproducible validated HPTLC method and adopted different standard spectroscopic methods for soil characterization.

The quantity of genistein was found to be highest (0.74%) in the plants growing in the soil of the northeast region, where the available nitrogen (23.45 Kgha^-1) and potassium (267.354 Kgha^-1) were also highest among the three regions.

Correlating the soil characters and climatic factors, it may be concluded that the Northeast region, with its favorable soil conditions and climatic support, is the ideal location for growing this plant and producing genistein.

This information is invaluable for applications in agriculture, pharmaceuticals, and environmental studies because understanding the distribution and concentration of phytocompounds across different locations can have numerous applications in these fields.

Gum tragacanth is used as a substance to increase viscosity, stabilize, emulsify, and suspend other substances. In recent years, it has emerged as a promising therapeutic agent for tissue engineering, regenerative medicine, cosmetics, and food adjuvants. Therefore, characterizing its temperature-dependent viscosity is crucial for its pilot-scale applications. Therefore, the main objective of the present work is the characterization of the temperature dependent coefficient of viscosity and surface tension of gum tragacanth to establish it as an alternative source of natural gums for commercial applications.

The effect of temperature on the rheological behaviours of the polymeric solution was studied. Furthermore, the Arrhenius, Gibbs–Helmholtz, Frenkel–Eyring, and Eotvos equations were utilized to compute the temperature coefficient, viscosity, surface tension, activation energy, Gibbs free energy, Reynolds number, and entropy of fusion, respectively.

It was determined that the activation energy of gum tragacanth was 1559.70 kJ/mol. Changes in entropy and enthalpy were found to be 56.34 and 1122.80 kJ/mol, respectively. The Reynold number's computed value was 0.0053.

Discussion: As the temperature increased, there was a noticeable decrease in both surface tension as well as apparent viscosity. In contrast to Albizia lebbac gum, the current study found that solutions made from Gum Tragacanth seed polymers had a smaller impact by changes in temperature.

Gum tragacanth polymer's exceptional physicochemical qualities make it a promising excipient for drug formulation in the years to come, paving the way for its widespread use in food, cosmetics, and pharmaceutical industries.

To investigate the pharmacodynamic material basis and potential mechanism of Aster tataricus L. total flavonoids (ATF) in treating isoniazid (INH) and rifampicin (RIF)-induced drug-induced liver injury (DILI) in C57BL/6 mice

ATF was extracted using ultrasonic extraction and purified with AB-8 macroporous adsorbent resin. A DILI model was established in male C57BL/6 mice using INH and RIF. Histopathological changes were assessed by HE staining, and serum levels of ALT and AST, as well as liver levels of SOD, MDA, GSH-Px, and T-AOC, were measured. UPLC-Q-Exactive-MS was used to analyze ATF and serum components in DILI mice, followed by network pharmacology analysis and molecular docking validation.

TThe extraction rate of ATF was 31.9%, and the purification rate was 83.1%. ATF treatment alleviated cell necrosis and inflammation, reduced organ index, and normalized biochemical indices, with the best effects observed at low doses. UPLC-Q-Exactive-MS identified 15 blood-entry components, 9 prototype components, and 4 core targets with high binding energies.

Efficient extraction and purification methods for total flavonoids from Aster tataricus L. were developed. Their pharmacological basis and potential targets for treating DILI were identified, providing a theoretical basis for DILI treatment.

This study provides a theoretical basis for the treatment of DILI using ATF. The developed extraction and purification methods efficiently obtained ATF, and its pharmacological basis and potential targets were identified. This research offers a new direction for exploring natural products from Traditional Chinese Medicine for DILI treatment.

Mango is a kind of popular fruit in consumer market, which is rich in nutrients, fiber, and vitamins. People have different taste preferences for different varieties of mango. Near-infrared (NIR) spectroscopy is a non-destructive, green, and economical technology that serves for rapid detection. Several machine learning methods are applied for deep mining from the detected NIR data. It is beneficial for consumers to give rapid recognition of the cultivar of mangos.

Partial least squares discrimination analysis (PLS-DA), support vector machine (SVM), back propagation neural network (BPNN), and convolutional neural network (CNN) are taken into consideration for model training. Grid search on parametric scaling is carried out for model optimization based on these methods. A special design of a dual-convolutional neural network (dCNN) is proposed and validated.

For the comparison of different methods, the optimal SVM, PLS-DA, BPNN, and CNN methods observed the discrimination accuracy of 86.49%, 83.68%, 85.61%, and 88.60% for model training, respectively. The proposed dCNN method performs better in the model testing progress than all of the conventional methods, observing the highest accuracy of 89.34%.

Results reveal that most of the machine learning methods are effective as the chemometric support to the NIR technology in the application of mango classification. They are prospectively applied to other analytes for data mining in the field.

The proposed dCNN architecture is validated as feasible to improve the model prediction effect, which is expected to help widen the application of the green and economical NIR technology.

This study aims to identify key genes by analyzing gene expression changes induced by prolonged sleep deprivation (SD) and to explore their potential relationship with immune regulation and neurobehavioral disorders.

Microarray data of SD at different time points were obtained to screen differentially expressed genes (DEGs). The functions of DEGs and the biological pathways involved were explored. Additionally, significant DEGs were screened as key genes for SD. Finally, immune scores and immune cell scores were calculated. The relationships between key genes, immune scores, and immune-related pathways were explored.

The relevant DEGs were identified, including USP32P1, TREML1, PF4V1, GPR146, DEFA1B, and CLEC1B. Among these, CLEC1B, GPR146, PF4V1, and TREML1 were upregulated in SD samples, while DEFA1B and USP32P1 were downregulated. These key genes were involved in the biological processes, including DNA repair, KRAS signaling, and the PI3K-AKT signaling pathway. Furthermore, PF4V1, GPR146, TREML1, and CLEC1B exhibited a significant negative correlation with immune scores and were closely associated with various immune regulatory pathways, like antigen processing and presentation, B cell receptor signaling, and T cell receptor signaling pathways.

This study, based on microarray data, investigated the dynamic changes in gene expression induced by SD and their underlying mechanisms. Six key genes with differential expression levels and distinct enriched biological processes were identified.

The altered expression of 6 identified genes induced by SD and their underlying molecular mechanisms may provide a foundation for the early diagnosis and personalized treatment of SD-related diseases.

Paclitaxel from Taxus chinensis contains medicinal properties to treat various cancer diseases. Thus, extracting paclitaxel from Taxus chinensis had aroused a wide of research interests.

Ultrasonic-assisted extraction (UAE) has high extraction efficiency, and natural deep eutectic solvents (NADESs) have the advantages of being green, natural, and non-toxic. As a result, the UAE-NADES were introduced to extract paclitaxel from Taxus chinensis. The ideal NADES composed of choline chloride and malic acid was achieved at a molar ratio of 1:1, with the optimal extraction parameters identified through single-factor experiments. Response Surface Methodology of rotatable Central Composite Design (RSM-rCCD) was applied to further optimize the extraction conditions.

The ultimate optimum circumstances of ultrasonic power is 240 W, extraction time is 49 min, solid/liquid ratio is 1:18, extraction temperature is 38°C, and the maximum extraction yield reached 5.94 mg/g. Their IC50 values of paclitaxel extract for free radicals of DPPH (2,2-diphenyl-1- picrylhydrazyl), ABTS (2,2’-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid)) and OH (Hydroxyl) were 20.53, 40.79 and 270.98 mg/L, respectively.

Compared with traditional solvents, NADES has higher extraction efficiency and yield for paclitaxel from Taxus chinensis.

This article demonstrates the increased extraction yield of paclitaxel, which has strong antioxidant activity.

Pedicularis kansuensis Maxim. is a commonly used Tibetan medicine that has been used for a long time to clear heat and detoxify, remove dampness and diuresis, treat sores, and nourish. It has favorable biological activities such as anti-inflammatory, antioxidant, and anti-fatigue. However, to date, only a handful of studies have utilized traditional separation and purification methods to investigate the chemical constituents of Pedicularis kansuensis Maxim. This scarcity of comprehensive and systematic research on its chemical composition impedes the further exploration of its biological activity and clinical applications.

It is imperative to develop an effective, dependable, and expeditious methodology for the systematic analysis and comprehensive characterization of the diverse chemical constituents found in Pedicularis kansuensis Maxim through cracking pathways and patterns.

This study used negative ion mode UHPLC-QTOF-MS/MS and 8 reference standards to comprehensively investigate the collision-induced dissociation tandem mass spectrometry (CID-MS/MS) fragmentation pathway of chemical components in Pedicularis kansuensis Maxim. A method based on ultra-high performance liquid chromatography and quadrupole time-of-flight mass spectrometry combined with data analysis software was established for screening and identifying targeted and non-targeted components of Pedicularis kansuensis Maxim.

A total of 150 compounds were identified in Pedicularis kansuensis Maxim, including 43 acylglucoside, 36 iridoid glycosides, 19 lignans, 41 flavonoids, and 11 other compounds.

This research has meticulously crafted an efficient and comprehensive methodology for the detection of intricate compounds. It has been successfully implemented in the analysis and identification of chemical constituents within Pedicularis kansuensis Maxim, thereby laying a solid foundation for further in-depth exploration of this species. Moreover, this work serves as a valuable reference for the study of other traditional Chinese medicinal herbs.