Pub Date : 2025-03-01DOI: 10.1016/j.cjac.2025.100510
Xuekun KOU , Yufeng LI , Lei WANG , Xin SONG , Dan LI , Zhuo WANG , Yuanyuan ZHAO , Xiaohui ZHANG , Jingwu LI , Zhaobin XING
Non-small cell lung cancer is a malignant tumor with high morbidity and mortality worldwide. Eleutherococcus senticosus can induce apoptosis in non-small cell lung cancer cells, but the mechanism remains unclear. This study aimed to elucidate the role of Eleutherococcus senticosus in inducing apoptosis in non-small cell lung cancer cells and analyze its potential active constituents, targets, and molecular mechanisms. The results of network pharmacology analysis showed that Eleutherococcus senticosus contained 49 active ingredients that induced apoptosis in non-small cell lung cancer cells, and these components could act on 66 apoptosis-related targets. Compared to the control group, Eleutherococcus senticosus significantly increased apoptosis in A549 cells with increasing concentration (p < 0.05). The results of transcriptome and metabolomic analyses showed that Eleutherococcus senticosus significantly changed 5836 genes and 418 metabolites in A549 cells (p < 0.05), with the most significant changes in 18 genes and 34 metabolites related to apoptosis. qRT-PCR and Western blot results showed that, after Eleutherococcus senticosus treatment, the mRNA and protein expression of EGFR, MAPK3, and ICAM1 significantly increased, while CTSK decreased (p < 0.01 or p < 0.001). Correlation analysis and molecular docking results indicated that calycanthoside and oleanolic acid can directly modify the expression levels of the transcription factors POU2F3, FOXS1, and TGIF2LY or indirectly influence the binding affinity of these transcription factors to the promoters of key target genes, ultimately leading to the activation of EGFR, MAPK3, ICAM1, and CTSK, which triggers apoptosis in non-small cell lung cancer cells.
{"title":"Apoptosis-inducing effects of aqueous extract of Eleutherococcus senticosus on non-small cell lung cancer cell proliferation","authors":"Xuekun KOU , Yufeng LI , Lei WANG , Xin SONG , Dan LI , Zhuo WANG , Yuanyuan ZHAO , Xiaohui ZHANG , Jingwu LI , Zhaobin XING","doi":"10.1016/j.cjac.2025.100510","DOIUrl":"10.1016/j.cjac.2025.100510","url":null,"abstract":"<div><div>Non-small cell lung cancer is a malignant tumor with high morbidity and mortality worldwide. <em>Eleutherococcus senticosus</em> can induce apoptosis in non-small cell lung cancer cells, but the mechanism remains unclear. This study aimed to elucidate the role of <em>Eleutherococcus senticosus</em> in inducing apoptosis in non-small cell lung cancer cells and analyze its potential active constituents, targets, and molecular mechanisms. The results of network pharmacology analysis showed that <em>Eleutherococcus senticosus</em> contained 49 active ingredients that induced apoptosis in non-small cell lung cancer cells, and these components could act on 66 apoptosis-related targets. Compared to the control group, <em>Eleutherococcus senticosus</em> significantly increased apoptosis in A549 cells with increasing concentration (<em>p <</em> 0.05). The results of transcriptome and metabolomic analyses showed that <em>Eleutherococcus senticosus</em> significantly changed 5836 genes and 418 metabolites in A549 cells (<em>p <</em> 0.05), with the most significant changes in 18 genes and 34 metabolites related to apoptosis. qRT-PCR and Western blot results showed that, after <em>Eleutherococcus senticosus</em> treatment, the mRNA and protein expression of <em>EGFR, MAPK3</em>, and <em>ICAM1</em> significantly increased, while <em>CTSK</em> decreased (<em>p <</em> 0.01 or <em>p <</em> 0.001). Correlation analysis and molecular docking results indicated that calycanthoside and oleanolic acid can directly modify the expression levels of the transcription factors <em>POU2F3, FOXS1</em>, and <em>TGIF2LY</em> or indirectly influence the binding affinity of these transcription factors to the promoters of key target genes, ultimately leading to the activation of <em>EGFR, MAPK3, ICAM1</em>, and <em>CTSK</em>, which triggers apoptosis in non-small cell lung cancer cells.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 3","pages":"Article 100510"},"PeriodicalIF":1.2,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143512265","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
In this study, the target compound CDA is synthesized through a nucleophilic addition reaction using 2-amino-6-chlorobenzothiazole and ethylenediaminetetraacetic dianhydride as raw materials. The structure of CDA is characterized via ultraviolet-visible (UV–Vis) and fluorescence spectroscopy, revealing its specificity for rare earth metal ions. Concentration titration, interference experiments, and reversibility tests further investigate the relationship between Eu³⁺ and the fluorescence intensity of the probe. The [CDA+Eu3+] system is then applied for antibiotic detection. Results demonstrate that CDA exhibits excellent specificity for Eu3+ in a DMSO/HEPES buffer (pH 7), with a rapid fluorescence enhancement at 617 nm upon Eu3+ addition. This response remains unaffected by other rare earth ions, achieving a detection limit of 0.054 µM. When detecting antibiotics, the [CDA+Eu3+] system specifically recognizes oxytetracycline, chlortetracycline hydrochloride, and tetracycline, inducing fluorescence quenching at 617 nm. Linear relationships are observed for these antibiotics with detection limits of 0.60, 0.48, and 0.59 µM, respectively. Interference experiments confirm that the recognition of tetracycline antibiotics is not compromised by coexisting antibiotics of other classes.
{"title":"Design and performance study of fluorescent molecular probes based on Europium coordination compounds","authors":"Xue WEI, Chunhui MA, Zhaojian ZHENG, Zhen WANG, Yuning LI, Weiwei SONG, Hua'e WANG, Xiao YIN, Yi LIU, Weizhao QI","doi":"10.1016/j.cjac.2025.100518","DOIUrl":"10.1016/j.cjac.2025.100518","url":null,"abstract":"<div><div>In this study, the target compound CDA is synthesized through a nucleophilic addition reaction using 2-amino-6-chlorobenzothiazole and ethylenediaminetetraacetic dianhydride as raw materials. The structure of CDA is characterized via ultraviolet-visible (UV–Vis) and fluorescence spectroscopy, revealing its specificity for rare earth metal ions. Concentration titration, interference experiments, and reversibility tests further investigate the relationship between Eu³⁺ and the fluorescence intensity of the probe. The [CDA+Eu<sup>3+</sup>] system is then applied for antibiotic detection. Results demonstrate that CDA exhibits excellent specificity for Eu<sup>3+</sup> in a DMSO/HEPES buffer (pH 7), with a rapid fluorescence enhancement at 617 nm upon Eu<sup>3+</sup> addition. This response remains unaffected by other rare earth ions, achieving a detection limit of 0.054 µM. When detecting antibiotics, the [CDA+Eu<sup>3+</sup>] system specifically recognizes oxytetracycline, chlortetracycline hydrochloride, and tetracycline, inducing fluorescence quenching at 617 nm. Linear relationships are observed for these antibiotics with detection limits of 0.60, 0.48, and 0.59 µM, respectively. Interference experiments confirm that the recognition of tetracycline antibiotics is not compromised by coexisting antibiotics of other classes.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 6","pages":"Article 100518"},"PeriodicalIF":1.2,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143943582","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-24DOI: 10.1016/j.cjac.2025.100517
Aiping ZHANG , Xingxing HU , Zhenfeng LU , Haibin NI , Jingsheng GUO , Xiaofei HUANG , Yehong HU , Xiaoming YAO , Zhijun FANG , Lei WANG
Sepsis, a critical condition that is a leading cause of mortality in critically ill patients, involves complex interactions between host genetics and environmental factors. The present study evaluated the therapeutic efficacy and mechanisms of action of supplemented Xijiao Dihuang Decoction (SXJDHD), a traditional Chinese medicine (TCM) formula augmented with additional herbs, in treating sepsis. Using a multi-omics approach encompassing metabolomics and gut microbiota analysis, we investigated the effects of SXJDHD on sepsis outcomes. Network pharmacology analysis revealed that SXJDHD targets multiple pathways implicated in sepsis pathogenesis. In a mouse model of sepsis, SXJDHD significantly improved survival rates, alleviated multi-organ damage, and reduced the levels of inflammatory cytokines TNF-α and IL-6. Additionally, SXJDHD modulated the gut microbiota, increasing the abundance of beneficial bacteria such as Bacteroides and Prevotellaceae UCG-001, while decreasing that of Helicobacter. Metabolomics analysis showed significant changes in microbial metabolites following SXJDHD intervention, suggesting modulation of the metabolome. Collectively, these findings indicate that SXJDHD exhibits therapeutic potential in sepsis through the regulation of gut microbiota and metabolites, providing insights into the mechanisms underlying its efficacy.
{"title":"Supplemented Xijiao Dihuang Decoction alleviates sepsis via modulation of gut microbiota and metabolites: A multi-omics approach","authors":"Aiping ZHANG , Xingxing HU , Zhenfeng LU , Haibin NI , Jingsheng GUO , Xiaofei HUANG , Yehong HU , Xiaoming YAO , Zhijun FANG , Lei WANG","doi":"10.1016/j.cjac.2025.100517","DOIUrl":"10.1016/j.cjac.2025.100517","url":null,"abstract":"<div><div>Sepsis, a critical condition that is a leading cause of mortality in critically ill patients, involves complex interactions between host genetics and environmental factors. The present study evaluated the therapeutic efficacy and mechanisms of action of supplemented Xijiao Dihuang Decoction (SXJDHD), a traditional Chinese medicine (TCM) formula augmented with additional herbs, in treating sepsis. Using a multi-omics approach encompassing metabolomics and gut microbiota analysis, we investigated the effects of SXJDHD on sepsis outcomes. Network pharmacology analysis revealed that SXJDHD targets multiple pathways implicated in sepsis pathogenesis. In a mouse model of sepsis, SXJDHD significantly improved survival rates, alleviated multi-organ damage, and reduced the levels of inflammatory cytokines TNF-<em>α</em> and IL-6. Additionally, SXJDHD modulated the gut microbiota, increasing the abundance of beneficial bacteria such as Bacteroides and Prevotellaceae UCG-001, while decreasing that of Helicobacter. Metabolomics analysis showed significant changes in microbial metabolites following SXJDHD intervention, suggesting modulation of the metabolome. Collectively, these findings indicate that SXJDHD exhibits therapeutic potential in sepsis through the regulation of gut microbiota and metabolites, providing insights into the mechanisms underlying its efficacy.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 5","pages":"Article 100517"},"PeriodicalIF":1.2,"publicationDate":"2025-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143783854","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Although research indicates that Andrographis paniculata (A. paniculata) and its bioactive components contribute to the therapeutic potential for Alzheimer's disease (AD) and Parkinson's disease (PD), the underlying mechanism still needs to be better understood. In the present study, the multi-target mechanism of A. paniculata was investigated using integrative research methods, and its potential application in preventing AD and PD was further explored. By using network pharmacology methods such as compound-target and target-pathway networks, 29 active compounds were screened from A. paniculata, resulting in 116 targets for AD and 90 targets for PD. Gene Ontology and Kyoto Encyclopedia of Genes and Genomes pathway enrichment analyses uncovered the pathways linking active compounds to AD and PD. These constituents involve multiple pathways, such as the response to drugs, response to lipopolysaccharide (LPS), negative regulation of apoptotic process, synaptic transmission. Molecular docking analysis revealed that wogonin had greater affinity for AD-related targets CYP1B1, PTGS2, and PTGS1, while oroxylin A had great affinity for PD-related targets ADORA1 and NOS2. Additionally, density functional theory calculations conducted on the bioactive compounds indicated that receptor-ligand interactions were the primary contributors to the electronic structure (HOMO, LUMO, HOMO-LUMO energy gap). Furthermore, in vitro experimental data indicated that andropanolide and deoxyelephantopin showed good anti-neuroinflammatory activity and neurotrophic activity, respectively. Overall, A. paniculata combats neurodegenerative diseases through its multi-component, multi-target, and multi-pathway actions. The repurposing and repositioning of traditional herbal medicines hold considerable significance. This study demonstrates that, in addition to its use in treating influenza, the traditional medicine A. paniculata also possesses significant potential in the treatment of neurodegenerative diseases.
{"title":"Exploring the potential mechanism of Andrographis paniculata compounds against neurodegenerative diseases based on network pharmacology and molecular docking","authors":"Meili YANG , Hongbo WEI , Yuanzhen XU , Jinming GAO","doi":"10.1016/j.cjac.2025.100514","DOIUrl":"10.1016/j.cjac.2025.100514","url":null,"abstract":"<div><div>Although research indicates that <em>Andrographis paniculata</em> (<em>A. paniculata</em>) and its bioactive components contribute to the therapeutic potential for Alzheimer's disease (AD) and Parkinson's disease (PD)<em>,</em> the underlying mechanism still needs to be better understood. In the present study, the multi-target mechanism of <em>A. paniculata</em> was investigated using integrative research methods, and its potential application in preventing AD and PD was further explored. By using network pharmacology methods such as compound-target and target-pathway networks, 29 active compounds were screened from <em>A. paniculata</em>, resulting in 116 targets for AD and 90 targets for PD. Gene Ontology and Kyoto Encyclopedia of Genes and Genomes pathway enrichment analyses uncovered the pathways linking active compounds to AD and PD. These constituents involve multiple pathways, such as the response to drugs, response to lipopolysaccharide (LPS), negative regulation of apoptotic process, synaptic transmission. Molecular docking analysis revealed that wogonin had greater affinity for AD-related targets CYP1B1, PTGS2, and PTGS1, while oroxylin A had great affinity for PD-related targets ADORA1 and NOS2. Additionally, density functional theory calculations conducted on the bioactive compounds indicated that receptor-ligand interactions were the primary contributors to the electronic structure (HOMO, LUMO, HOMO-LUMO energy gap). Furthermore, <em>in vitro</em> experimental data indicated that andropanolide and deoxyelephantopin showed good anti-neuroinflammatory activity and neurotrophic activity, respectively. Overall, <em>A. paniculata</em> combats neurodegenerative diseases through its multi-component, multi-target, and multi-pathway actions. The repurposing and repositioning of traditional herbal medicines hold considerable significance. This study demonstrates that, in addition to its use in treating influenza, the traditional medicine <em>A. paniculata</em> also possesses significant potential in the treatment of neurodegenerative diseases.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 5","pages":"Article 100514"},"PeriodicalIF":1.2,"publicationDate":"2025-02-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143738770","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-22DOI: 10.1016/j.cjac.2025.100516
Jia JIA , Enzhong CUI , Si LI , Bingjie LI , Qin GE
Chronic obstructive pulmonary disease (COPD) is one of the diseases with the highest morbidity and mortality rates in the world, and has received great attention from the global healthcare system. Citri reticulatae pericarpium (CRP) has the effect of relieving cough and reducing phlegm, and has significant therapeutic effects in the treatment of COPD, but its mechanism of action is still unclear. In this paper, the chemical composition of CRP was identified by ultra-high performance liquid chromatography with quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF-MS) and the mechanism of action of CRP in the treatment of COPD was elucidated by data mining combined with bioinformatics. Studies have shown that CRP mainly regulates signaling pathways such as hypoxia-inducible factor 1 (HIF-1), nuclear factor-κB (NF-κB), and vascular endothelial growth factor (VEGF), and treats COPD through anti-inflammation and regulating oxygen homeostasis in the body. Its main targets include ESR1, CCNB1, ABCB1, etc. These targets have the potential to diagnose COPD (AUC > 0.8). Molecular docking showed that the components of CRP bind tightly to the target (binding energy < –6.7 kcal/mol). This study systematically reveals the molecular mechanism of CRP in treating COPD through the synergistic action of "multi-component-multi-target-multi-pathway", providing a theoretical basis for the modernization of traditional Chinese medicine and laying a scientific foundation for the clinical treatment of COPD and the development of new drugs.
{"title":"An exploratory study on the molecular targets and interaction mechanisms of citri reticulatae pericarpium (CRP) in the treatment of chronic obstructive pulmonary disease (COPD) based on GEO combined with bioinformatics","authors":"Jia JIA , Enzhong CUI , Si LI , Bingjie LI , Qin GE","doi":"10.1016/j.cjac.2025.100516","DOIUrl":"10.1016/j.cjac.2025.100516","url":null,"abstract":"<div><div>Chronic obstructive pulmonary disease (COPD) is one of the diseases with the highest morbidity and mortality rates in the world, and has received great attention from the global healthcare system. Citri reticulatae pericarpium (CRP) has the effect of relieving cough and reducing phlegm, and has significant therapeutic effects in the treatment of COPD, but its mechanism of action is still unclear. In this paper, the chemical composition of CRP was identified by ultra-high performance liquid chromatography with quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF-MS) and the mechanism of action of CRP in the treatment of COPD was elucidated by data mining combined with bioinformatics. Studies have shown that CRP mainly regulates signaling pathways such as hypoxia-inducible factor 1 (HIF-1), nuclear factor-<em>κ</em>B (NF-<em>κ</em>B), and vascular endothelial growth factor (VEGF), and treats COPD through anti-inflammation and regulating oxygen homeostasis in the body. Its main targets include ESR1, CCNB1, ABCB1, etc. These targets have the potential to diagnose COPD (AUC > 0.8). Molecular docking showed that the components of CRP bind tightly to the target (binding energy < –6.7 kcal/mol). This study systematically reveals the molecular mechanism of CRP in treating COPD through the synergistic action of \"multi-component-multi-target-multi-pathway\", providing a theoretical basis for the modernization of traditional Chinese medicine and laying a scientific foundation for the clinical treatment of COPD and the development of new drugs.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 5","pages":"Article 100516"},"PeriodicalIF":1.2,"publicationDate":"2025-02-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143738829","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-21DOI: 10.1016/j.cjac.2025.100512
Yalan LUO , Yu ZHOU , Mingming SONG , Zihao ZOU , Wei CAO , Xin LI , Renhong WAN , Xuechun DAI , Ying LI
<div><h3>Objective</h3><div>Chronic urticaria (CU) is a prevalent skin condition. Increasing evidence supports the efficacy of traditional Chinese medicine (TCM) in its management. This study aims to identify the primary bioactive constituents and elucidate the potential molecular mechanisms of key TCM drug combinations for CU treatment, utilizing data mining, network pharmacology, and molecular docking.</div></div><div><h3>Methods</h3><div>Relevant TCM prescriptions for the treatment of CU were collected from multiple databases, including CNKI, VIP, Wan Fang Database, Embase, PubMed, and Web of Science. Data were analyzed using IBM SPSS Modeler 18.0 to identify core drug pairs with the highest confidence levels. Active ingredients and target predictions for these core drug pairs were determined using the TCMSP, BATMAN-TCM, HERB, and SwissTargetPrediction databases. CU-related targets were obtained from OMIM, DisGeNET, GeneCards, PharmGKB, CTD, and Drugbank, and intersected with disease targets retrieved from the GEO database. These targets were further intersected with drug targets and analyzed within the STRING database for protein-protein interaction (PPI) network analysis, visualized using Cytoscape 3.7.2, and core nodes in the network were identified using the CytoHubba plugin. The intersecting targets of drugs and diseases were subjected to GO and KEGG pathway analysis via the DAVID database and analyzed for their distribution across 84 target organs in the human body using the BioGps database. Molecular docking validation was performed using AutoDockTools 1.5.6, AutoDock Vina, and PyMOL software.</div></div><div><h3>Results</h3><div>Through the application of inclusion and exclusion criteria, 374 articles were identified, encompassing 344 prescriptions and 198 herbs. The core drug combination “Saposhnikoviae Radix-Schizonepetae Herba-Cicadae Periostracum” (FF-JJ-CT) with the highest confidence level was selected. A total of 45 active ingredients and 780 unique potential targets were screened, and 50 disease targets were obtained. Twelve targets at the intersection of herbs and diseases were identified. A PPI network was constructed, and seven core targets (VCAM1, STAT3, SELE, MYC, ITGB2, ICAM1, HIF1A) were screened based on degree centrality (DC) ≥ 10. GO and KEGG analyses revealed that the intersecting targets were primarily enriched in pathways related to cell adhesion molecules, the TNF signaling pathway, and the AGE-RAGE signaling pathway. The target organs were predominantly expressed in whole blood and the immune system (CD33+_Myeloid, CD14+_Monocytes, BDCA4+_DentriticCells, CD56+_NKCells). Molecular docking results indicated that the active ingredients Quercetin, Decursin, Andrographolide, and its derivative 14_deoxy_11_oxa_andrographolide from the “FF-JJ-CT” combination exhibited favorable binding activities with the core targets ICAM1, ITGB2, STAT3, SELE, and VCAM1.</div></div><div><h3>Conclusion</h3><div>Our work, employing data
{"title":"Analyze the application and mechanism of Traditional Chinese Medicine in chronic urticaria based on data mining and network pharmacology","authors":"Yalan LUO , Yu ZHOU , Mingming SONG , Zihao ZOU , Wei CAO , Xin LI , Renhong WAN , Xuechun DAI , Ying LI","doi":"10.1016/j.cjac.2025.100512","DOIUrl":"10.1016/j.cjac.2025.100512","url":null,"abstract":"<div><h3>Objective</h3><div>Chronic urticaria (CU) is a prevalent skin condition. Increasing evidence supports the efficacy of traditional Chinese medicine (TCM) in its management. This study aims to identify the primary bioactive constituents and elucidate the potential molecular mechanisms of key TCM drug combinations for CU treatment, utilizing data mining, network pharmacology, and molecular docking.</div></div><div><h3>Methods</h3><div>Relevant TCM prescriptions for the treatment of CU were collected from multiple databases, including CNKI, VIP, Wan Fang Database, Embase, PubMed, and Web of Science. Data were analyzed using IBM SPSS Modeler 18.0 to identify core drug pairs with the highest confidence levels. Active ingredients and target predictions for these core drug pairs were determined using the TCMSP, BATMAN-TCM, HERB, and SwissTargetPrediction databases. CU-related targets were obtained from OMIM, DisGeNET, GeneCards, PharmGKB, CTD, and Drugbank, and intersected with disease targets retrieved from the GEO database. These targets were further intersected with drug targets and analyzed within the STRING database for protein-protein interaction (PPI) network analysis, visualized using Cytoscape 3.7.2, and core nodes in the network were identified using the CytoHubba plugin. The intersecting targets of drugs and diseases were subjected to GO and KEGG pathway analysis via the DAVID database and analyzed for their distribution across 84 target organs in the human body using the BioGps database. Molecular docking validation was performed using AutoDockTools 1.5.6, AutoDock Vina, and PyMOL software.</div></div><div><h3>Results</h3><div>Through the application of inclusion and exclusion criteria, 374 articles were identified, encompassing 344 prescriptions and 198 herbs. The core drug combination “Saposhnikoviae Radix-Schizonepetae Herba-Cicadae Periostracum” (FF-JJ-CT) with the highest confidence level was selected. A total of 45 active ingredients and 780 unique potential targets were screened, and 50 disease targets were obtained. Twelve targets at the intersection of herbs and diseases were identified. A PPI network was constructed, and seven core targets (VCAM1, STAT3, SELE, MYC, ITGB2, ICAM1, HIF1A) were screened based on degree centrality (DC) ≥ 10. GO and KEGG analyses revealed that the intersecting targets were primarily enriched in pathways related to cell adhesion molecules, the TNF signaling pathway, and the AGE-RAGE signaling pathway. The target organs were predominantly expressed in whole blood and the immune system (CD33+_Myeloid, CD14+_Monocytes, BDCA4+_DentriticCells, CD56+_NKCells). Molecular docking results indicated that the active ingredients Quercetin, Decursin, Andrographolide, and its derivative 14_deoxy_11_oxa_andrographolide from the “FF-JJ-CT” combination exhibited favorable binding activities with the core targets ICAM1, ITGB2, STAT3, SELE, and VCAM1.</div></div><div><h3>Conclusion</h3><div>Our work, employing data ","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 4","pages":"Article 100512"},"PeriodicalIF":1.2,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143620430","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-21DOI: 10.1016/j.cjac.2025.100515
Haiyun SONG , Han WANG , Haobin WANG , Youjiang LIU , Shaomin LIU , Chilai CHEN
A rapid evaluation method for the permeation performance of oil-gas separation membrane was proposed, utilizing membrane inlet mass spectrometry technology to simultaneously measure the permeation flux of various dissolved gases. This method enables the rapid measurement of membrane permeability coefficient, selectivity and particularly, membrane response time. Permeation performance comparisons were conducted for perfluoro-2,2-dimethyl-1,3-dioxolane-tetrafluoroethylene copolymer (AF2400), fluorinated ethylene propylene (FEP), polydimethylsiloxane (PDMS) and perfluoro-2-dimethyl-5,5-dimethyl-1,3-dioxolane-tetrafluoroethylene copolymer (PT610) membranes, and the effects of oil feeding rate and concentration on PT610 membrane permeation flux were investigated. The results indicated that the selectivity and permeability of different membranes varied. PT610 and AF2400 membrane exhibited high permeability to the main air components, including CH4, H2O, N2, O2, Ar and CO2. PDMS membrane showed high permeability only to CH4 and H2O, while FEP membrane demonstrated relatively low permeability across all gases. Additionally, different membranes displayed varying response time to the same substance, and the response time for the same membrane varied slightly for different substances. Specifically, PDMS and AF2400 membrane response time of approximately 2 and 3 min, respectively, while PT610 membrane response time was around 1 min, and FEP membrane showed no response. Compared to traditional method based on osmotic equilibrium time, the proposed method reduces the measurement time significantly.
{"title":"Rapid evaluation method for oil-gas separation membrane utilizing mass spectrometry","authors":"Haiyun SONG , Han WANG , Haobin WANG , Youjiang LIU , Shaomin LIU , Chilai CHEN","doi":"10.1016/j.cjac.2025.100515","DOIUrl":"10.1016/j.cjac.2025.100515","url":null,"abstract":"<div><div>A rapid evaluation method for the permeation performance of oil-gas separation membrane was proposed, utilizing membrane inlet mass spectrometry technology to simultaneously measure the permeation flux of various dissolved gases. This method enables the rapid measurement of membrane permeability coefficient, selectivity and particularly, membrane response time. Permeation performance comparisons were conducted for perfluoro-2,2-dimethyl-1,3-dioxolane-tetrafluoroethylene copolymer (AF2400), fluorinated ethylene propylene (FEP), polydimethylsiloxane (PDMS) and perfluoro-2-dimethyl-5,5-dimethyl-1,3-dioxolane-tetrafluoroethylene copolymer (PT610) membranes, and the effects of oil feeding rate and concentration on PT610 membrane permeation flux were investigated. The results indicated that the selectivity and permeability of different membranes varied. PT610 and AF2400 membrane exhibited high permeability to the main air components, including CH<sub>4</sub>, H<sub>2</sub>O, N<sub>2</sub>, O<sub>2</sub>, Ar and CO<sub>2</sub>. PDMS membrane showed high permeability only to CH<sub>4</sub> and H<sub>2</sub>O, while FEP membrane demonstrated relatively low permeability across all gases. Additionally, different membranes displayed varying response time to the same substance, and the response time for the same membrane varied slightly for different substances. Specifically, PDMS and AF2400 membrane response time of approximately 2 and 3 min, respectively, while PT610 membrane response time was around 1 min, and FEP membrane showed no response. Compared to traditional method based on osmotic equilibrium time, the proposed method reduces the measurement time significantly.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 5","pages":"Article 100515"},"PeriodicalIF":1.2,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143738771","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-13DOI: 10.1016/j.cjac.2025.100509
Xinxiang SU , Junjun PU , Jinxia LIAO , Zhen WU
Alzheimer's disease (AD), a neurodegenerative ailment severely threatening human health, has numerous patients globally. The patient count rises with the aging population, burdening families and society. Lacking effective treatments currently, early screening and diagnosis of AD are of utmost importance. Microfluidic technology (MFC) offers new prospects for AD detection, featuring miniaturization and high detecting flux. This review focuses on AD detection methods based on MFC. Categorized by technical principles, they include electrochemical, optical, bioaffinity chromatography, and integrations with other techniques, each with pros and cons. In terms of tubular structures, there are single-channel, multi-channel array, microchannel-reaction chamber combinations, and others, fulfilling different detection needs. Regarding testing samples, they span protein, gene, cell, blood, and tissue samples. Despite challenges in each sample's detection, all hold potential. The MFC develops rapidly with great potential in AD screening and diagnosis. However, issues like accuracy, cost, and operational complexity remain. Future efforts should focus on optimizing technologies and methods, exploring multidisciplinary integrations, combinations, and personalized detection schemes to achieve precise and efficient early screening and diagnosis, thus aiding AD treatment and prevention.
{"title":"Detection of Alzheimer's disease based on microfluidic technology: Technical principles, tubular structures and testing samples","authors":"Xinxiang SU , Junjun PU , Jinxia LIAO , Zhen WU","doi":"10.1016/j.cjac.2025.100509","DOIUrl":"10.1016/j.cjac.2025.100509","url":null,"abstract":"<div><div>Alzheimer's disease (AD), a neurodegenerative ailment severely threatening human health, has numerous patients globally. The patient count rises with the aging population, burdening families and society. Lacking effective treatments currently, early screening and diagnosis of AD are of utmost importance. Microfluidic technology (MFC) offers new prospects for AD detection, featuring miniaturization and high detecting flux. This review focuses on AD detection methods based on MFC. Categorized by technical principles, they include electrochemical, optical, bioaffinity chromatography, and integrations with other techniques, each with pros and cons. In terms of tubular structures, there are single-channel, multi-channel array, microchannel-reaction chamber combinations, and others, fulfilling different detection needs. Regarding testing samples, they span protein, gene, cell, blood, and tissue samples. Despite challenges in each sample's detection, all hold potential. The MFC develops rapidly with great potential in AD screening and diagnosis. However, issues like accuracy, cost, and operational complexity remain. Future efforts should focus on optimizing technologies and methods, exploring multidisciplinary integrations, combinations, and personalized detection schemes to achieve precise and efficient early screening and diagnosis, thus aiding AD treatment and prevention.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 6","pages":"Article 100509"},"PeriodicalIF":1.2,"publicationDate":"2025-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143898803","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
This study investigated the extraction, structural characterization and biological activities of exopolysaccharides from clam meat. The aim of this is to develop low-cost and novel animal polysaccharides with potential medicinal or health benefits. A crude polysaccharide yield of 10 g/100 g was extracted by the ultrasonic-assisted method. Two fraction exopolysaccharides (RPP-1A and RPP-2A) were obtained through DEAE-52 column chromatography and HW-65F column. Glc, GalA, GlcA, Rha and Rib were the main monosaccharides components of RPP-1A, whereas RPP-2A was primarily composed of GlcA, Rha and Rib. RPP-1A and RPP-2A were further investigated using Fourier transformed infrared (FT-IR) and nuclear magnetic resonance (NMR) that the results showed that RPP-1A comprised a main chain of residues represented as: [→6-α-Glc-(1 → 4)-β-GalA-(1 → 6)-α-Glc-(1 → 4)-β-GalA-(1→]. The side chain repeating unit structure is [β-GlcA-(1 → 4)-α-Glc-(1 → 3)-α-Rib-(1 → 4)-α-Rha-(1→], attached to the main chain at the C-2 position of Glc. RPP-2A represents the side chain portion of RPP-1A [β-GlcA-(1 → 4)-α-Glc-(1 → 3)-α-Rib-(1 → 4)-α-Rha-(1→]. Scanning electron microscopy (SEM) analysis revealed that the characteristic morphology of different fractions. X-ray diffraction showed that the polysaccharides consisted of crystalline and amorphous regions. Furthermore, assays of antioxidant activity showed that any one of RPP-1A and RPP-2A had antioxidant effects against DPPH radical, ABTS radical cation, hydroxyl radical, among which RPP-2 was stronger. In addition, they significantly inhibited the proliferation of Hela, and HepG2 cancer cells, and HepG2 was more sensitive to RPP-2A. In general, the results demonstrated that RPPs had great potential as a natural antioxidant in the functional food, and they are promising candidates for cancer treatment.
{"title":"Extraction, structural characterization and biological activities of exopolysaccharides from Ruditapes philippinarum","authors":"Hongjie SHAN , Guoqiang CHEN , Wenxue DAI , Xuedong CHEN , Sheng DONG , Yuxi WEI , Haibo ZHANG","doi":"10.1016/j.cjac.2025.100508","DOIUrl":"10.1016/j.cjac.2025.100508","url":null,"abstract":"<div><div>This study investigated the extraction, structural characterization and biological activities of exopolysaccharides from clam meat. The aim of this is to develop low-cost and novel animal polysaccharides with potential medicinal or health benefits. A crude polysaccharide yield of 10 g/100 g was extracted by the ultrasonic-assisted method. Two fraction exopolysaccharides (RPP-1A and RPP-2A) were obtained through DEAE-52 column chromatography and HW-65F column. Glc, GalA, GlcA, Rha and Rib were the main monosaccharides components of RPP-1A, whereas RPP-2A was primarily composed of GlcA, Rha and Rib. RPP-1A and RPP-2A were further investigated using Fourier transformed infrared (FT-IR) and nuclear magnetic resonance (NMR) that the results showed that RPP-1A comprised a main chain of residues represented as: [→6-<em>α</em>-Glc-(1 → 4)-<em>β</em>-GalA-(1 → 6)-<em>α</em>-Glc-(1 → 4)-<em>β</em>-GalA-(1→]. The side chain repeating unit structure is [<em>β</em>-GlcA-(1 → 4)-<em>α</em>-Glc-(1 → 3)-<em>α</em>-Rib-(1 → 4)-<em>α</em>-Rha-(1→], attached to the main chain at the C-2 position of Glc. RPP-2A represents the side chain portion of RPP-1A [<em>β</em>-GlcA-(1 → 4)-<em>α</em>-Glc-(1 → 3)-<em>α</em>-Rib-(1 → 4)-<em>α</em>-Rha-(1→]. Scanning electron microscopy (SEM) analysis revealed that the characteristic morphology of different fractions. X-ray diffraction showed that the polysaccharides consisted of crystalline and amorphous regions. Furthermore, assays of antioxidant activity showed that any one of RPP-1A and RPP-2A had antioxidant effects against DPPH radical, ABTS radical cation, hydroxyl radical, among which RPP-2 was stronger. In addition, they significantly inhibited the proliferation of Hela, and HepG2 cancer cells, and HepG2 was more sensitive to RPP-2A. In general, the results demonstrated that RPPs had great potential as a natural antioxidant in the functional food, and they are promising candidates for cancer treatment.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 6","pages":"Article 100508"},"PeriodicalIF":1.2,"publicationDate":"2025-02-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143864864","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-01DOI: 10.1016/j.cjac.2024.100488
Hai-Zhen LI , Yan LOU , Ying-Ying SHU , Wan-Ting JIN , Xiao-Xuan YAO , Jie SONG , Yin-Fang CHEN , Bin NIE
Dachengqi Decoction (DCQD) is a well-known prescription of catharsis in “Shang Han Lun”, composed of 4 traditional Chinese medical ingredients: Radix et Rhizoma Rhei (Dahuang), Cortex Magnoliae officinalis (Houpo), Fructus Aurantii Immaturus (Zhishi) and Natrii Sulfas (Mangxiao). Due to the complexity of its composition and inconsistencies in the traditional decocting process, maintaining the quality and exploring the material basis for efficacy of DCQD are challenging. In this study, we established an integrating ultra-high-performance liquid chromatography equipped with quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF-MS) and ultra-fast-performance liquid chromatography equipped with triple quadrupole mass spectrometry (UFLC-QQQ-MS) method to perform qualitative and quantitative analyses of different DCQD formulations. The methods of quality control and content detection of the main components of different formulations were improved by optimizing the parameters of mobile phase composition, gradient and velocity. By optimizing of the method, the separation ability of structurally similar substances such as aloe-emodin, emodin and Apigenin is greatly improved. As a result, in the qualitative analysis, 190 components were detected of which 27 compounds were unambiguously identified by comparison with reference compounds by chromatographic behavior and mass spectrum, and the remaining compounds were tentatively assigned by comparison with fragmentation pathways and characteristic fragment ions in published literature or known databases. In the quantitative analysis, the contents of 19 key ingredients across 10 formulations were determined. The results showed that some components were roughly distributed according to the proportion of Chinese herbs, such as rhein, gallic acid, physcion, hesperetin and limonin. However, the distribution of most components differed greatly from that of Chinese herbs, such as emodin, hesperidin, synephrine and honokiol, producing solubilization effect or inhibition of dissolution effect, which could explainned the varied effects of different formulations in treating conditions like intestinal obstruction and pancreatitis. This study provides a simple, fast and accurate method to identify and quantify the main components in DCQD, and makes preparations for exploring the mechanism of different formulations of DCQD to produce different efficacy in gastrointestinal disease.
{"title":"Simultaneous qualitative and quantitative analysis to explore the material basis for different formulations of Dachengqi decoction to produce different efficacy by UPLC-QTOF-MS and UFLC-QQQ-MS","authors":"Hai-Zhen LI , Yan LOU , Ying-Ying SHU , Wan-Ting JIN , Xiao-Xuan YAO , Jie SONG , Yin-Fang CHEN , Bin NIE","doi":"10.1016/j.cjac.2024.100488","DOIUrl":"10.1016/j.cjac.2024.100488","url":null,"abstract":"<div><div>Dachengqi Decoction (DCQD) is a well-known prescription of catharsis in “Shang Han Lun”, composed of 4 traditional Chinese medical ingredients: Radix et Rhizoma Rhei (Dahuang), Cortex Magnoliae officinalis (Houpo), Fructus Aurantii Immaturus (Zhishi) and Natrii Sulfas (Mangxiao). Due to the complexity of its composition and inconsistencies in the traditional decocting process, maintaining the quality and exploring the material basis for efficacy of DCQD are challenging. In this study, we established an integrating ultra-high-performance liquid chromatography equipped with quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF-MS) and ultra-fast-performance liquid chromatography equipped with triple quadrupole mass spectrometry (UFLC-QQQ-MS) method to perform qualitative and quantitative analyses of different DCQD formulations. The methods of quality control and content detection of the main components of different formulations were improved by optimizing the parameters of mobile phase composition, gradient and velocity. By optimizing of the method, the separation ability of structurally similar substances such as aloe-emodin, emodin and Apigenin is greatly improved. As a result, in the qualitative analysis, 190 components were detected of which 27 compounds were unambiguously identified by comparison with reference compounds by chromatographic behavior and mass spectrum, and the remaining compounds were tentatively assigned by comparison with fragmentation pathways and characteristic fragment ions in published literature or known databases. In the quantitative analysis, the contents of 19 key ingredients across 10 formulations were determined. The results showed that some components were roughly distributed according to the proportion of Chinese herbs, such as rhein, gallic acid, physcion, hesperetin and limonin. However, the distribution of most components differed greatly from that of Chinese herbs, such as emodin, hesperidin, synephrine and honokiol, producing solubilization effect or inhibition of dissolution effect, which could explainned the varied effects of different formulations in treating conditions like intestinal obstruction and pancreatitis. This study provides a simple, fast and accurate method to identify and quantify the main components in DCQD, and makes preparations for exploring the mechanism of different formulations of DCQD to produce different efficacy in gastrointestinal disease.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 2","pages":"Article 100488"},"PeriodicalIF":1.2,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143140432","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}