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Exploring Action Mechanism of Wuling Decoction in Treating Sjögren’s Syndrome Based on Network Pharmacology and Molecular Docking
摘要: [Objectives] To explore the action mechanism of Wuling Decoction (the combination of Wumei Pill and Wuling Powder) in treating Sjögren’s syndrome (SS) based on network pharmacology and molecular docking techniques. [Methods] The active components and their targets of Wuling Decoction were collected from the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP). The targets related to SS were obtained from the GeneCards database. The intersection targets between Wuling Decoction and SS were identified using the Venny platform. The "Chinese medicinal-active component-common target" network was constructed using Cytoscape. The potential targets were improted into STRING to establish the protein-protein interaction (PPI) network, and the topological parameters were evaluated using Cytoscape to determine the key targets. Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analyses were performed using the DAVID database. Molecular docking of core components and key targets was conducted using the CB-Dock2 online tool. [Results] Wuling Decoction contained 121 active components of Chinese medicinals and 190 related targets. There were 1 447 SS-related targets obtained from GeneCards databases.50 potential targets of Wuling decoction for SS were obtained. Network topology analysis revealed that quercetin, stigmasterol, and β-sitosterol were core components. PPI network analysis indicated that TNF, IL-6, and IL-1β were key targets. These targets were primarily involved in biological processes such as positive regulation of gene expression, inflammatory response, negative regulation of apoptosis, lipid and atherosclerosis pathways, AGE-RAGE signaling, fluid shear stress and atherosclerosis pathway, IL-17 signaling, and TNF signaling. Molecular docking demonstrated strong binding affinity between core components and targets, with stigmasterol exhibiting the highest binding activity. [Conclusions] Network pharmacology and clinical practice have demonstrated that Wuling Decoction exhibits remarkable efficacy and safety in the SS treatment. Through the synergistic effects of multiple components, multiple targets, and multiple pathways, it regulates immune, inflammatory, and endocrine signaling pathways, thereby improving the state of impaired triple-warmer qi transformation and fluid distribution. This provides both clinical and mechanistic evidence for treating the SS by TCM.
关键词: Wuling Decoction, Sjögren’s syndrome (SS), Molecular docking, Action mechanism
Exploring the Mechanism of Acetylenic Phenols from Selaginellae Herba in Treating Triple-Negative Breast Cancer Based on Network Pharmacology and Molecular Docking
摘要: [Objectives] To investigate the anti-tumor molecular mechanism of acetylenic phenols against triple-negative breast cancer (TNBC) using network pharmacology and molecular docking approaches. [Methods] Based on team’s previous in vitro activity screening, the most active acetylenic phenols were selected for further analysis. Genes associated with triple-negative breast cancer (TNBC) were retrieved from the GAD and OMIM databases. Using Cytoscape software, a compound-target-pathway interaction network was constructed to visualize the relationships between the acetylenic phenols, their potential targets, and related pathways. Functional enrichment analysis of GO terms and KEGG pathways was performed using the DAVID database to identify key signaling mechanisms. Furthermore, molecular docking was conducted to evaluate the binding interactions between the acetylenic phenols and the potential core targets. [Results] Acetylenic phenols exhibit potential anticancer effects by modulating multiple signaling pathways, including the PI3K-Akt pathway, cell cycle pathway, and breast cancer pathway, which are closely associated with the pathophysiological processes of triple-negative breast cancer (TNBC) such as cell proliferation, apoptosis, and cell cycle regulation. Molecular docking results indicated that acetylenic phenols bind effectively to their targets via hydrogen bonding, hydrophobic interactions, and π-stacking, indicating strong binding affinity. [Conclusions] Acetylenic phenols exert anti-TNBC effects by modulating key targets, including EGFR, RAF1, ESR1, CHEK1, and CDC25C, and influencing associated signaling pathways. These findings reveal the molecular mechanism underlying their anti-TNBC activity and provide a theoretical foundation for the potential application of acetylenic phenols in TNBC treatment.
关键词: Network pharmacology, Molecular docking, Triple-negative breast cancer (TNBC), Acetylenic phenols, Selaginellae Herba
Investigating Action Mechanism of a Compound Preparation Containing Calamine, Zinc Oxide, and Plant Extracts in Eczema Intervention Based on Network Pharmacology
摘要: [Objectives] Using Calamine Zinc Oxide Phytocomplex Cream as an example, this study employed network pharmacology to investigate the therapeutic potential and mechanism of action of the combination of calamine, zinc oxide, and plant extracts in eczema intervention. [Methods] Active constituents of Calamine Zinc Oxide Phytocomplex Cream were identified through screening using the HIT2.0, HERB, and TCMSP databases. Corresponding targets of the active constituents were predicted using NetInfer. The collected targets were intersected with eczema and atopic dermatitis (AD)-related targets obtained from the GeneCards database to identify the effective therapeutic targets of Calamine Zinc Oxide Phytocomplex Cream. The network diagram of effective active constituents versus therapeutic targets for Calamine Zinc Oxide Phytocomplex Cream was constructed and subjected to topological analysis using Cytoscape software. The Protein-Protein Interaction (PPI) network was established and analyzed using the String database, Cytoscape software, and the cytoHubba plugin to identify key hub genes. Gene Ontology (GO) enrichment analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis were performed on the therapeutic targets using the DAVID database. [Results] Screening identified 57 active constituents in Calamine Zinc Oxide Phytocomplex Cream, corresponding to 601 potential targets. Subsequent analysis revealed 72 core therapeutic targets of Calamine Zinc Oxide Phytocomplex Cream specifically relevant to eczema and AD. Analysis of the network diagram suggested that Calamine Zinc Oxide Phytocomplex Cream may exert anti-inflammatory and immunomodulatory effects through active constituents such as quercetin, luteolin, and apigenin, while concurrently repairing skin barrier function by acting on targets including AKT1, NF-κB, and STAT3. Furthermore, the inclusion of mineral-based medicines provides additional functions such as itch relief and reinforcement of the skin barrier. [Conclusions] Calamine Zinc Oxide Phytocomplex Cream combines organic and inorganic constituents, synergistically alleviating the adverse symptoms of eczema and AD through multiple pathways.
关键词: Calamine lotion, Plant extracts, Eczema, Atopic dermatitis, Network pharmacology
Separation of Three Major Active Components from Eleutherine americana Merr. et K. Heyne Using High-speed Counter-current Chromatography Combined with Silica Gel Column Chromatography
摘要: [Objectives] To establish an efficient and environmentally friendly separation and purification method for the large-scale preparation of the major active components—eleutherol, eleutherine, and isoeleutherine—from the ethnomedicinal plant Eleutherine americana Merr. et K. Heyne. [Methods] The sample of E. americana bulbs was initially extracted with ethanol, followed by three successive extractions with ethyl acetate-water (2:1, V/V) to obtain the target component-enriched fraction. Eight solvent systems were systematically optimized, and a mixture of petroleum ether-ethyl acetate-ethanol-water (5:5:6:4, V/V/V/V) was identified as the optimal solvent system for high-speed counter-current chromatography (HSCCC) separation under conditions of 900 rpm, 2 mL/min, and 35 ℃. The crude HSCCC product was further purified by silica gel column chromatography (200-300 mesh) using gradient elution with a solvent system of n-hexane-dichloromethane-ethyl acetate (varying from 10:5:1 to 4:5:1, V/V/V). UPLC-PDA (Agilent SB-C18 column) and nuclear magnetic resonance spectroscopy (600 MHz) were comprehensively employed to assess compound purity and confirm molecular structures. [Results] An optimized technique integrating HSCCC and silica gel column chromatography was established, successfully enabling the large-scale preparation of three bioactive components: eleutherol (purity 99%), eleutherine (purity 98%), and isoeleutherine (purity 98%). Structural identification results were consistent with those reported in the literature. Compared to traditional methods, the new approach demonstrated improved separation efficiency and reduced solvent consumption. [Conclusions] The combined separation method utilizing HSCCC and silica gel column chromatography established in this study demonstrates notable advantages, including high efficiency, environmental friendliness, and cost-effectiveness, enabling the large-scale preparation of the three major active components from E. americana. This approach outperforms conventional methods by offering higher separation efficiency, reduced solvent consumption, and superior product purity, providing a robust technical solution for the development and utilization of bioactive compounds from E. americana. Moreover, it offers a novel methodological reference for the isolation and purification of other natural products.
关键词: Eleutherine americana, High-speed counter-current chromatography(HSCCC), Silica gel column chromatography, Separation and purification
Quality Standards for Mango Seeds in Tibetan Medicine
摘要: [Objectives] To preliminarily investigate the morphological identification and content determination of mango seeds utilized in Tibetan medicine, thereby providing foundational data to support the further refinement of quality standards for mango seeds. [Methods] Powder microscopic examination, thin-layer chromatography (TLC), and high-performance liquid chromatography (HPLC) were employed to identify mango seeds sourced from various regions in Sichuan Province. In accordance with the 2020 edition of the Chinese Pharmacopoeia (Volume IV), the extract content, total ash, acid-insoluble ash, and moisture content of the mango seeds were quantitatively determined. [Results] The morphological and powder microscopic characteristics of mango seeds in Tibetan medicine were described in detail. The methanol extract was qualitatively identified using TLC, and the content of gallic acid in the medicinal samples was determined by HPLC. The total ash content of mango seeds ranged from 1.82% to 2.73%, while the acid-insoluble ash content varied between 0.08% and 0.55%. The extract content ranged from 12.16% to 24.06%, and the moisture content was between 6.75% and 8.98%. [Conclusions] Specifications for mango seeds in Tibetan medicine have been established, indicating that the total ash content should not exceed 4.0%, the acid-insoluble ash content should not exceed 2%, the content of dilute ethanol extract should be no less than 15.0%, the moisture content should not exceed 12.0%, and the gallic acid content should be at least 1%. These parameters serve as a foundation for the development of quality standards for mango seeds in Tibetan medicine.
关键词: Mango seed, Tibetan medicine, Quality standard
Extraction and Comparison of Ophiopogon japonicus Polysaccharide Using a Novel IH Technology
摘要: [Objectives] To apply the novel induction heating (IH) technology for the extraction of Ophiopogon japonicus polysaccharide (OJPS), fully utilize the advantages of IH technology to improve the extraction yield of OJPS, and compare it with traditional Chinese medicine polysaccharide extraction methods. [Methods] Using the polysaccharide extraction yield as the evaluation index, the IH extraction process for OJPS was optimized through an L9(34) orthogonal test, and systematic methodological validation was conducted. Finally, the process parameters and procedure for extracting OJPS using IH technology were optimized. [Results] The optimal extraction process was as follows: solid-liquid ratio of 1:55, extraction time of 75 min, and alcohol precipitation ratio of 1:4. The methodological investigation showed that OJPS had a good linear relationship in the range of 20-140 μg/mL, with R2=0.999 3. The average recovery rate was 99.94% (RSD=1.32%). The RSDs for precision, repeatability, and stability were all less than 2%, indicating that the measurement method for OJPS extraction yield was excellent. The extraction yields of OJPS by reflux extraction, ultrasonic extraction, and IH extraction were 26.67%, 40.70%, and 51.74%, respectively. [Conclusions] The novel IH extraction technology is stable and reliable, has a significant impact on the extraction yield of OJPS, and also improves the conversion rate of OJPS. It is expected to become an emerging technology and research direction for the extraction of Chinese medicine polysaccharides.
关键词: IH extraction, Ophiopogon japonicus polysaccharide (OJPS), Polysaccharide conversion rate, Content determination