Combinatorial chemistry & high throughput screening最新文献

{"title":"Calcitonin Improved Chondrocytes in Osteoarthritis through the Wnt Signaling Pathway.","authors":"Mingfan Wu, Song Shao, Quan Zheng, Junyan He, Xukun Cheng, Zhixin Yang, Zhe Wang, Wendan Cheng","doi":"10.2174/0113862073426222251210092938","DOIUrl":"https://doi.org/10.2174/0113862073426222251210092938","url":null,"abstract":"<p><strong>Introduction: </strong>Osteoarthritis (OA) represents the most prevalent joint ailment among the elderly population. Calcitonin is an amino acid polypeptide produced and secreted by parathyroid C cells. Our research plans to reveal the underlying roles of calcitonin in OA pathogenesis.</p><p><strong>Methods: </strong>Rat chondrocytes were treated with IL-1β to establish an OA model and randomly assigned to control, model, calcitonin, calcitonin+Ca2+, SKL2001, model+SKL2001, and model+SKL2001+calcitonin groups. ADAMTS4, COL2A1, COL1A1, and MMPs, cell proliferation, inflammatory cytokine levels, and reactive oxygen species (ROS) were measured to assess the effects of treatments and the involvement of the Wnt signaling pathway.</p><p><strong>Results: </strong>IL-1β-induced chondrocyte injury was successfully established. Calcitonin enhanced chondrocyte proliferation, upregulated COL2A1, and downregulated ADAMTS4 and MMP3, while reducing inflammatory cytokine production and ROS. Notably, co-treatment with Ca2+ partially reversed the protective effects of calcitonin. The presence of Ca2+ attenuated the suppression of WNT5A expression by calcitonin, suggesting that calcium can modulate its effect on Wnt signaling.</p><p><strong>Discussion: </strong>These findings indicate that calcitonin exerts chondroprotective effects in OA by promoting COL2A1 synthesis, suppressing catabolic enzymes, and reducing inflammation and oxidative stress through Wnt pathway modulation. Ca2+ can attenuate these effects, highlighting the importance of calcium homeostasis in calcitonin-mediated chondrocyte regulation.</p><p><strong>Conclusion: </strong>Calcitonin demonstrates potential as a therapeutic strategy for OA, and its efficacy may be influenced by extracellular Ca2+ levels, providing mechanistic insights for optimizing calcitonin-based interventions.</p>","PeriodicalId":10491,"journal":{"name":"Combinatorial chemistry & high throughput screening","volume":" ","pages":""},"PeriodicalIF":1.7,"publicationDate":"2026-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148396108","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Artificial Intelligence Methods for Biomedical, Biochemical, and Bioinformatics Problems.","authors":"Yinglei Song, Junfeng Qu","doi":"10.2174/0113862073520673260624044953","DOIUrl":"https://doi.org/10.2174/0113862073520673260624044953","url":null,"abstract":"","PeriodicalId":10491,"journal":{"name":"Combinatorial chemistry & high throughput screening","volume":" ","pages":""},"PeriodicalIF":1.7,"publicationDate":"2026-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148396059","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Mechanisms for Anti-Inflammatory Activity of Gold Nanoparticles.","authors":"Suraj N Mali, Gerald H Lushington","doi":"10.2174/0113862073491271260619065908","DOIUrl":"https://doi.org/10.2174/0113862073491271260619065908","url":null,"abstract":"","PeriodicalId":10491,"journal":{"name":"Combinatorial chemistry & high throughput screening","volume":" ","pages":""},"PeriodicalIF":1.7,"publicationDate":"2026-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148390057","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Unveiling the Cellular and Molecular Insights into Ulcerative Colitis Pathogenesis through Integrative Multi-omics and Functional Experiments.","authors":"Yi Han, Junbo Xiao, Jun Yi","doi":"10.2174/0113862073448366260529224117","DOIUrl":"https://doi.org/10.2174/0113862073448366260529224117","url":null,"abstract":"<p><strong>Introduction: </strong>Single-cell RNA sequencing (scRNA-seq) enables the detection of cellular heterogeneity in ulcerative colitis (UC). But there is still inadequate evidence to unravel the causal relationship between differentially expressed genes (DEGs) and UC pathogenesis. This study aimed to comprehensively explore genomic, transcriptomic, proteomic, and scRNA-seq data to provide valuable insights into the molecular basis of UC and identify potential candidate biomarkers.</p><p><strong>Materials and methods: </strong>The GSE125527 single-cell RNA sequencing (scRNA-seq) dataset was subjected to quality control, dimension reduction, and cell identification using the Seurat package. DEGs specific to different cell types were identified. Mendelian randomization (MR) analysis was used to explore the causal relationship between feature DEGs and UC based on data derived from genome-wide association studies (GWAS) (ieu-a-32, 20,464 normal controls and 6968 UC patients), including expression quantitative trait loci (eQTL) and protein quantitative trait loci (pQTL). Multi-omics data were integrated to verify the genetic regulatory relationships. Further validation of the final hub gene was performed in vitro and in vivo.</p><p><strong>Results: </strong>By analyzing the scRNA-seq dataset, we obtained 48,576 cells that were annotated into 5 different subtypes. A total of 1,905 DEGs were identified in different single-cell subsets. With these DEGs as exposure factors and the GWAS data of UC as outcomes, along with eQTL and pQTL analysis, FCN1 and ING4 were determined to be causally associated with UC. Both genes were effective in differentiating between UC patients and healthy controls. Furthermore, ING4 was lowly expressed in UC intestinal tissues and in LPS-treated intestinal epithelial cells, and it was involved in inflammatory responses. An in vitro functional experiment demonstrated that the knockdown or overexpression of ING4 could regulate the phosphorylation-induced activation of the NF-κB pathway and affect the release of the inflammatory factor iNOS, thereby triggering the occurrence and development of UC.</p><p><strong>Discussion: </strong>From a genetic causality perspective, ING4 emerges as a candidate gene with genetically supported relationship to UC, linking immune-related regulatory variation to epithelial inflammatory responses, while its precise tissue- and cell-type specific mechanisms remain to be clarified.</p><p><strong>Conclusion: </strong>This study emphasizes the importance of integrating multi-omics data in the exploration of UC pathogenesis. These findings position ING4 as a promising candidate biomarker and a potential molecule of therapeutic interest for UC.</p>","PeriodicalId":10491,"journal":{"name":"Combinatorial chemistry & high throughput screening","volume":" ","pages":""},"PeriodicalIF":1.7,"publicationDate":"2026-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148374921","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"DNMT3A-driven Clonal Expansion of Hematopoiesis Influences Autoimmunity Mediated by Distinct Immune Cell Populations: A Mendelian Randomization Study.","authors":"Lei Sun, Shengxiao Zhang, Min Feng, Yanlin Wang, Yue Jin, Jiahui Xue, Xiaohan Ni, Le Qiang, Guangying Liu, Chong Gao, Jing Luo","doi":"10.2174/0113862073463341260523220443","DOIUrl":"https://doi.org/10.2174/0113862073463341260523220443","url":null,"abstract":"<p><strong>Introduction: </strong>The causal role of genetic liability to DNMT3A-driven clonal hematopoiesis of indeterminate potential (CHIP) in autoimmune diseases (AIDs) remains unclear. We aimed to assess its associations with 14 AIDs and to explore whether circulating immune phenotypes mediate these associations.</p><p><strong>Methods: </strong>We conducted a two-sample Mendelian randomization (MR) study of genetic liability to DNMT3A-driven CHIP and 14 AIDs. Two-step MR was then used to evaluate mediation by 731 circulating immune phenotypes. The Pleiotropic Clustering framework for Mendelian randomization (PCMR) was applied as a key sensitivity analysis to address correlated horizontal pleiotropy.</p><p><strong>Results: </strong>A significant causal relationship was identified between genetic liability to DNMT3Adriven CHIP and systemic lupus erythematosus (SLE; OR = 348.020, p = 0.016, FDR q = 0.045), polymyositis (PM; OR = 2.28E-06, p = 0.012, FDR q = 0.043), dermatomyositis (DM; OR = 5.64E-05, p = 0.012, FDR q = 0.043), and psoriasis (PsO; OR = 0.091, p = 0.007, FDR q = 0.043). The large effect estimate for SLE should be interpreted cautiously, as it reflects the scale of genetically predicted liability and was accompanied by a wide confidence interval. Further, HLA DR+ CD4+ T cell %T cell (15.1% mediation) and CD25 on CD24+ CD27+ B cell (9.73% mediation) mediated the relationship between genetic liability to DNMT3A-driven CHIP and SLE. HLA DR+ CD4+ T cell Absolute Count mediated the association between genetic liability to DNMT3A-driven CHIP and PsO, with a mediated proportion of 27.5%.</p><p><strong>Discussion: </strong>These findings support disease-specific rather than uniform immune effects of DNMT3A-driven CHIP liability. The large SLE estimate should be interpreted cautiously because it reflects genetically predicted liability and has a wide confidence interval. In addition, the exposure was not a direct somatic mutation burden; some GWAS datasets were relatively small, and all participants were of European ancestry.</p><p><strong>Conclusion: </strong>Genetic liability to DNMT3A-driven CHIP shows heterogeneous associations with AIDs. Selected circulating immune phenotypes may mediate the associations with SLE and PsO, whereas no circulating immune-cell mediator was identified for PM or DM. Further mechanistic and longitudinal validation is needed.</p>","PeriodicalId":10491,"journal":{"name":"Combinatorial chemistry & high throughput screening","volume":" ","pages":""},"PeriodicalIF":1.7,"publicationDate":"2026-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148359857","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Integrated Multi-Omics Identification of Novel Diagnostic Biomarkers and Immunometabolic Therapeutic Targets in Osteoporosis via Machine Learning.","authors":"Kai-Kai Ding, Yu Zhang, Ning Yang, Jing-Yi Hou, Nai-Qiang Zhu","doi":"10.2174/0113862073442187260330101528","DOIUrl":"https://doi.org/10.2174/0113862073442187260330101528","url":null,"abstract":"<p><strong>Introduction: </strong>Osteoporosis (OP) is a multifactorial skeletal disorder marked by reduced bone mass and microstructural deterioration. We investigated potential diagnostic biomarkers and immunometabolic targets through integrated bioinformatics and machine learning analysis.</p><p><strong>Methods: </strong>Batch-corrected GEO transcriptomic data were analyzed by WGCNA to identify OPassociated modules. An optimal diagnostic model was established using 12 machine learning algorithms (113 combinations). Immune infiltration and pathway activity were evaluated by CIBERSORT and GSEA, and hub genes were validated by qRT-PCR in plasma samples.</p><p><strong>Results: </strong>The best random forest-based model had good predictive performance for both the training dataset and validation dataset (AUC > 0.80). Ten hub genes were finally screened out as candidate diagnostic biomarkers: POLA1, ARAP1, MAP7D1, TSPYL2, MRPL4, PPP1R14D, INTS1, SMARCB1, DLK1, and FPGT. Functional analyses showed enrichment in immunerelated and metabolic pathways, including PI3K-Akt signaling and pentose phosphate metabolism. These genes correlated with immune cell alterations, such as CD8⁷ T cells, Th17 cells, and macrophages. qRT-PCR validation confirmed their significant differential expression in OP samples.</p><p><strong>Discussion: </strong>This study underscores immune-metabolic dysregulation at the core of OP pathobiology. Although heterogeneity existed in external validation cohorts, and sample sizes were small, our integrative analysis pipeline enhances the precision and clinical relevance of potential biomarkers.</p><p><strong>Conclusion: </strong>The study concluded that this work identified ten possible diagnostic biomarkers, and provided a mechanism for understanding the interaction between immune metabolism and OP, which will help guide further research on precision diagnosis and treatment in OP.</p>","PeriodicalId":10491,"journal":{"name":"Combinatorial chemistry & high throughput screening","volume":" ","pages":""},"PeriodicalIF":1.7,"publicationDate":"2026-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148359835","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"UPLC-Q-TOF-MS/MS Combined with Network Pharmacology and Molecular Docking Revealed the Mechanism of Zhi Ke He Ji Oral Solution for the Treatment of Pneumonia.","authors":"Changshuo Yang, Yan Wu, Jing Zhang, Wenxiang Ma, Liang Wang","doi":"10.2174/0113862073434523260227045741","DOIUrl":"https://doi.org/10.2174/0113862073434523260227045741","url":null,"abstract":"&lt;p&gt;&lt;strong&gt;Introduction: &lt;/strong&gt;This study aimed to clarify the multi-target mechanism of Zhi Ke He Ji Oral Solution (ZKHJ) in anti-pneumonia therapy by integrating UPLC-Q-TOF-MS/MS, network pharmacology, and molecular docking techniques.&lt;/p&gt;&lt;p&gt;&lt;strong&gt;Methods: &lt;/strong&gt;The main chemical constituents of ZKHJ were identified via UPLC-Q-TOF-MS/MS combined with multiple databases. Pneumonia-related targets were retrieved from the OMIM and GeneCards databases, and overlapping targets were screened using a Venn diagram. Cytoscape 3.7.2 was employed to construct a \"component-target-pathway\" network, while core targets were analyzed for GO functional enrichment and KEGG pathway enrichment. AutoDock- Tools 1.5.6 was used for molecular docking validation to explore potential anti-pneumonia mechanisms, and PyMOL 3.1 was applied to visualize and analyze the resulting complexes.&lt;/p&gt;&lt;p&gt;&lt;strong&gt;Results: &lt;/strong&gt;A total of 114 compounds in ZKHJ were identified by UPLC-Q-TOF-MS/MS, with flavonoids and alkaloids as the main active components. Network pharmacology constructed a \"ZKHJ-constituents-targets-pneumonia\" network, predicting 223 potential targets; 44 core targets were further screened via topological parameters (Degree, betweenness centrality, closeness centrality) in the PPI network. GO functional enrichment yielded 1,220 significant terms, and KEGG pathway enrichment identified 214 relevant pathways. Molecular docking confirmed that active constituents of ZKHJ could stably bind to core targets (TNF, GAPDH, AKT1, STAT3, NFKB1).&lt;/p&gt;&lt;p&gt;&lt;strong&gt;Discussion: &lt;/strong&gt;An integrated workflow of \"literature mining-mass spectrometry-database\" was established, constructing a traceable and expandable database of ZKHJ's chemical constituents and corresponding targets. This addresses the gap in standardized chemical profiling of complex herbal formulations and provides a one-stop information source for subsequent studies. Network pharmacology combined with molecular docking revealed that ZKHJ exerts anti-pneumonia effects through a \"multi-component, multi-target, multi-pathway\" mechanism, linking traditional medicinal efficacy with modern molecular pharmacology. Identifying potential quality markers lays a foundation for ZKHJ standardization, which is an essential prerequisite for its translation into evidencebased medicine. Amid the growing burden of chronic respiratory diseases and drug-resistant bacteria, ZKHJ offers a novel strategy for pneumonia management, and the established workflow provides a replicable model for chemical profiling, mechanism exploration, and standardization of other herbal formulations to facilitate the modernization of traditional herbal medicine.&lt;/p&gt;&lt;p&gt;&lt;strong&gt;Conclusion: &lt;/strong&gt;ZKHJ exhibits potent anti-pneumonia activity, primarily via its flavonoid and alkaloid components that modulate inflammatory and immune pathways. These findings provide a solid theoretical basis for the clinical application of ZKHJ in pneumonia prevention an","PeriodicalId":10491,"journal":{"name":"Combinatorial chemistry & high throughput screening","volume":" ","pages":""},"PeriodicalIF":1.7,"publicationDate":"2026-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148359999","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Investigating the Potential Pharmacological Mechanisms of Huangqi in Allergic Rhinitis Using Network Pharmacology and Molecular Docking Strategies.","authors":"Zehua Lin, Aikebaier Tuohuti, Xiuping Yang, Jiahao Meng, Baoai Han, Xiong Chen","doi":"10.2174/0113862073449045260321213418","DOIUrl":"https://doi.org/10.2174/0113862073449045260321213418","url":null,"abstract":"<p><strong>Background: </strong>Allergic rhinitis (AR) is a common immune disorder that substantially impairs quality of life. Huangqi, a traditional Chinese medicine (TCM), exhibits notable antiinflammatory and anti-allergic effects. However, the molecular mechanisms underlying its therapeutic effects on AR remain unclear. This study aimed to systematically elucidate the targets and pharmacological mechanisms of Huangqi in the treatment of AR.</p><p><strong>Methods: </strong>We utilized network pharmacology, molecular docking, and Mendelian randomization analysis to identify candidate genes associated with AR. An AR cell model was established using house dust mite (HDM) stimulation to explore the expression and regulatory roles of these genes in vitro. Additionally, an HDM-induced AR mouse model was developed to validate the therapeutic mechanisms of Huangqi in vivo.</p><p><strong>Results: </strong>Network pharmacology identified 168 target genes associated with Huangqi in relation to AR, among which 32 core genes were selected based on degree, closeness, and betweenness centrality metrics. Gene Ontology and Kyoto Encyclopedia of Genes and Genomes analyses indicated that oxidative stress, transcriptional regulation, and inflammatory pathways are the primary mechanisms involved. Molecular docking results revealed that kaempferol exhibited the highest binding affinity to SRC (-11.9 kcal/mol). Mendelian randomization analysis further established a potential causal relationship between TNF, SRC, BCL2, and AR. Both in vitro and in vivo experiments confirmed that kaempferol significantly inhibited inflammation-related gene expression by downregulating SRC.</p><p><strong>Discussion: </strong>These findings suggest that Huangqi, through its active compound kaempferol, mitigates AR by modulating inflammatory pathways, with SRC serving as a pivotal molecular target, providing new insights for the development of clinical interventions.</p><p><strong>Conclusions: </strong>Kaempferol is likely the key active component of Huangqi in the treatment of AR, primarily exerting its therapeutic effects through the modulation of SRC expression.</p>","PeriodicalId":10491,"journal":{"name":"Combinatorial chemistry & high throughput screening","volume":" ","pages":""},"PeriodicalIF":1.7,"publicationDate":"2026-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148359876","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Exploration and Prospects of Core Research Hotspots in the Mechanisms of Traditional Chinese Medicine for Treating Digestive System Malignancies Based on Bibliometrics.","authors":"Zhikang Mei, Mingkun Yu, Zhirui Zhang, Menglu Zhang, Tao Hao, Hong Jiang","doi":"10.2174/0113862073454158260609044952","DOIUrl":"https://doi.org/10.2174/0113862073454158260609044952","url":null,"abstract":"<p><strong>Introduction: </strong>Traditional Chinese Medicine (TCM) is widely used in the treatment of Digestive System Malignancies (DSM), but its overall research trends across cancer types remain unclear. This study conducts a bibliometric analysis of TCM-related studies on colorectal, liver, gastric, and pancreatic cancers to guide future research.</p><p><strong>Method: </strong>To ensure the comprehensiveness and accuracy of TCM-related research retrieval, we collected relevant literature from three key databases-Web of Science Core Collection (WoSCC), PubMed, and China National Knowledge Infrastructure (CNKI)-covering the period from the inception of each database to December 31, 2024, with a focus on the four aforementioned types of digestive system malignancies. Subsequently, CiteSpace and VOSviewer were used to systematically analyze publication trends, contributing entities, research hotspots, and other key indicators in the included literature.</p><p><strong>Results: </strong>Among digestive system malignancies, liver cancer has the highest number of publications, and studies focusing on the pharmacodynamic mechanisms of relevant drugs dominate in each subfield. Although research on gastric cancer and pancreatic cancer is less extensive, the relevant literature mainly centers on the mechanism exploration and application research associated with TCM treatment. The findings of this study provide a comprehensive overview of TCMbased therapies for digestive system malignancies.</p><p><strong>Discussion: </strong>Heterogeneities exist in publication volume and collaboration; immune regulation and TCM combination therapies are hotspots, while insufficient multicenter RCTs and weak collaboration hinder clinical translation.</p><p><strong>Conclusion: </strong>This study clarifies the field's status, hotspots, and gaps, provides data references for unified research standards, and suggests a future focus on mechanism elucidation and clinical translation.</p>","PeriodicalId":10491,"journal":{"name":"Combinatorial chemistry & high throughput screening","volume":" ","pages":""},"PeriodicalIF":1.7,"publicationDate":"2026-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148359870","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Analysis of Chemical Components and Pharmacological Activities of Different Processing Methods in Magnolia denudata Desr. 'Hailuo' Using GC-MS and Network Pharmacology.","authors":"Ye-Qing Hu, Chang-Li Hu, Zhi Chen, Xue-Qing Chen, Liang-Liang Chen, Ting Hu, Qi-Guo Wu","doi":"10.2174/0113862073469562260529131806","DOIUrl":"https://doi.org/10.2174/0113862073469562260529131806","url":null,"abstract":"<p><strong>Introduction: </strong>The dried flower buds of Magnolia denudata are traditionally employed for the treatment of headache and nasal congestion. The present study was designed to compare and contrast three processing methods (sun-drying, shade-drying, and oven-drying) for Magnolia denudata 'Hailuo', specifically investigating their respective influences on the material basis associated with its pharmacological activity.</p><p><strong>Methods: </strong>Volatile components were extracted using both Soxhlet and ultrasonic techniques, and the optimal method was selected based on extraction efficiency. Gas chromatography-mass spectrometry (GC-MS) was employed to identify and quantify the chemical constituents present in materials subjected to different drying methods. Subsequently, network pharmacology and molecular docking analyses were conducted to explore the potential synergistic pharmacological mechanisms of the identified compounds.</p><p><strong>Results: </strong>Soxhlet extraction proved to be more effective than ultrasonic extraction in comprehensively recovering volatile constituents from Magnolia denudata 'Hailuo'. Among the three drying methods evaluated, sun-drying enabled the identification of 42 compounds and was determined to be the most suitable processing approach. The predominant components identified included eucalyptol, tetracosane, α-terpinyl acetate, α-terpineol, and β-caryophyllene. Network pharmacology indicated that these compounds may exert therapeutic effects by regulating key pathways involved in lipid metabolism, neuronal signaling, nuclear receptor activity, and inflammatory responses. Core targets implicated in these mechanisms included prostaglandinendoperoxide synthases (PTGS1 and PTGS2) and muscarinic acetylcholine receptors (CHRM1, CHRM2, and CHRM3).</p><p><strong>Discussion: </strong>This study demonstrates that Soxhlet extraction combined with sun-drying optimally enriches the volatile components of Magnolia denudata 'Hailuo'. Furthermore, the application of network pharmacology and molecular docking has provided preliminary insights into the multi-target pharmacological mechanisms underlying its traditional use, thereby offering a scientific basis for its clinical efficacy.</p><p><strong>Conclusion: </strong>The findings of this study provide valuable references for the further development and utilization of Magnolia denudata 'Hailuo' as a medicinal resource.</p>","PeriodicalId":10491,"journal":{"name":"Combinatorial chemistry & high throughput screening","volume":" ","pages":""},"PeriodicalIF":1.7,"publicationDate":"2026-06-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148344148","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}