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}
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}
Pub Date : 2025-02-01DOI: 10.1016/j.cjac.2024.100487
Min LI , Qing LI , Lijie LI , Zixuan XU , Jie AN , Gaohong HE , Zhifang WU , Sijin LI , Wenjun ZHANG
Radioactive iodine waste generated from nuclear power and radioactive medical treatments has become a serious environmental issue, raising concerns about public health. Cross-linked chitosan adsorbed iodide anions through electrostatic attraction yet limit-efficiently. To achieve better adsorption performance, chitosan-coated cuprous oxide microspheres (Cu2O@CM) was proposed via one-step in-situ liquid-phase method. Both Cu2O@CM-e cross-linked with epichlorohydrin and Cu2O@CM-g cross-linked with glutaraldehyde, performing rough and spherical morphology, exhibited rapid iodine removal capacities of 0.1843 mmol/g for Cu2O@CM-e and 0.1819 mmol/g for Cu2O@CM-g within just 10 min. The adsorption process occurred through a combination of physical multilayer adsorption and chemical monolayer adsorption, driven spontaneously and endothermically. After four regeneration cycles, Cu2O@CM-e and Cu2O@CM-g maintained almost identical adsorption efficiencies, highlighting their reusability. Considering the interference of Cl– and CO32–, both adsorbents showed significant selectivity towards competing ions. Thus, both adsorbents showed promising potential for the removal of iodine waste
{"title":"Crossed-linked chitosan coated cuprous oxide microspheres for iodide adsorption via one-step in-situ generation","authors":"Min LI , Qing LI , Lijie LI , Zixuan XU , Jie AN , Gaohong HE , Zhifang WU , Sijin LI , Wenjun ZHANG","doi":"10.1016/j.cjac.2024.100487","DOIUrl":"10.1016/j.cjac.2024.100487","url":null,"abstract":"<div><div>Radioactive iodine waste generated from nuclear power and radioactive medical treatments has become a serious environmental issue, raising concerns about public health. Cross-linked chitosan adsorbed iodide anions through electrostatic attraction yet limit-efficiently. To achieve better adsorption performance, chitosan-coated cuprous oxide microspheres (Cu<sub>2</sub>O@CM) was proposed via one-step in-situ liquid-phase method. Both Cu<sub>2</sub>O@CM-e cross-linked with epichlorohydrin and Cu<sub>2</sub>O@CM-g cross-linked with glutaraldehyde, performing rough and spherical morphology, exhibited rapid iodine removal capacities of 0.1843 mmol/g for Cu<sub>2</sub>O@CM-e and 0.1819 mmol/g for Cu<sub>2</sub>O@CM-g within just 10 min. The adsorption process occurred through a combination of physical multilayer adsorption and chemical monolayer adsorption, driven spontaneously and endothermically. After four regeneration cycles, Cu<sub>2</sub>O@CM-e and Cu<sub>2</sub>O@CM-g maintained almost identical adsorption efficiencies, highlighting their reusability. Considering the interference of Cl<sup>–</sup> and CO<sub>3</sub><sup>2–</sup>, both adsorbents showed significant selectivity towards competing ions. Thus, both adsorbents showed promising potential for the removal of iodine waste</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 2","pages":"Article 100487"},"PeriodicalIF":1.2,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143140502","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 : 2025-02-01DOI: 10.1016/j.cjac.2024.100489
Xiaoxu FAN , Jiaqi LIU , Jian HUA, Zhen WANG, Yiwei SHEN, Danyue SHAO, Zhenhui JIN, Jingxia WANG
Objective
To investigate the protective effect and mechanism of Qiyu Granules in alleviating insulin resistance in KKAy mice.
Methods
The chemical ingredients of Qiyu Granules were analyzed using ultra performance liquid chromatography-quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF-MS). Network pharmacology and animal experiments were used to verify the pharmacological effects of Qiyu Granules in alleviating insulin resistance in diabetic KKAy mice and to explore its mechanism of action. High-sugar, high-fat chow was fed to KKAy mice for modeling. After 12 weeks, indicators of glucose metabolism (FBG, AUC), lipid metabolism (TC, TG, LDL, HDL, FFA), liver function (ALT, AST) and insulin resistance (FINS, HOMA-IR, HOMA-β, ISI) were detected. Pathological changes in pancreatic and liver tissues were observed by hematoxylin-eosin (H&E) and Oil Red O staining. Hepatic glycogen levels were analyzed using enzyme-linked immunosorbent assay (ELISA) method and periodic acid-Schiff (PAS) staining. Western blot was used to detect the protein expression levels of InsR, p-PI3 K, p-AKT, FoxO1, PEPCK, G6pase, p-AMPK, p-GSK-3β, GLUT2, PPARγ and PPARα.
Results
FBG, AUC, HOMA-IR, TC, TG, LDL, FFA, ALT, AST and hepatic index were decreased in mice treated with Qiyu Granules; while FINS, HOMA-β, ISI, HDL and hepatic glycogen content were increased. Qiyu Granules also improved histopathological changes in the pancreas and liver of KKAy mice. Besides, Qiyu Granules up-regulated the expression levels of InsR, p-PI3 K, p-AKT, p-AMPK, GLUT2 and PPARα proteins in the livers of mice in the model group. However, Qiyu Granules down-regulated the expression levels of FoxO1, PEPCK, G6Pase, p-GSK-3β and PPARγ proteins.
Conclusion
Qiyu Granules may regulate the InsR/PI3K/AKT/FoxO1 pathway, AMPK pathway, and PPARγ/PPARα pathway to ameliorate insulin resistance. Therefore, Qiyu Granules is a promising hypoglycaemic agent for the treatment of DM.
{"title":"Qiyu Granules ameliorate insulin resistance via modulating PI3K/AKT/FoxO1 pathway and AMPK/PPARγ pathway in diabetic KKAy mice","authors":"Xiaoxu FAN , Jiaqi LIU , Jian HUA, Zhen WANG, Yiwei SHEN, Danyue SHAO, Zhenhui JIN, Jingxia WANG","doi":"10.1016/j.cjac.2024.100489","DOIUrl":"10.1016/j.cjac.2024.100489","url":null,"abstract":"<div><h3>Objective</h3><div>To investigate the protective effect and mechanism of Qiyu Granules in alleviating insulin resistance in KKAy mice.</div></div><div><h3>Methods</h3><div>The chemical ingredients of Qiyu Granules were analyzed using ultra performance liquid chromatography-quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF-MS). Network pharmacology and animal experiments were used to verify the pharmacological effects of Qiyu Granules in alleviating insulin resistance in diabetic KKAy mice and to explore its mechanism of action. High-sugar, high-fat chow was fed to KKAy mice for modeling. After 12 weeks, indicators of glucose metabolism (FBG, AUC), lipid metabolism (TC, TG, LDL, HDL, FFA), liver function (ALT, AST) and insulin resistance (FINS, HOMA-IR, HOMA-<em>β</em>, ISI) were detected. Pathological changes in pancreatic and liver tissues were observed by hematoxylin-eosin (H&E) and Oil Red O staining. Hepatic glycogen levels were analyzed using enzyme-linked immunosorbent assay (ELISA) method and periodic acid-Schiff (PAS) staining. Western blot was used to detect the protein expression levels of InsR, p-PI3 K, p-AKT, FoxO1, PEPCK, G6pase, p-AMPK, p-GSK-3β, GLUT2, PPAR<em>γ</em> and PPAR<em>α</em>.</div></div><div><h3>Results</h3><div>FBG, AUC, HOMA-IR, TC, TG, LDL, FFA, ALT, AST and hepatic index were decreased in mice treated with Qiyu Granules; while FINS, HOMA-<em>β</em>, ISI, HDL and hepatic glycogen content were increased. Qiyu Granules also improved histopathological changes in the pancreas and liver of KKAy mice. Besides, Qiyu Granules up-regulated the expression levels of InsR, p-PI3 K, p-AKT, p-AMPK, GLUT2 and PPAR<em>α</em> proteins in the livers of mice in the model group. However, Qiyu Granules down-regulated the expression levels of FoxO1, PEPCK, G6Pase, p-GSK-3<em>β</em> and PPAR<em>γ</em> proteins.</div></div><div><h3>Conclusion</h3><div>Qiyu Granules may regulate the InsR/PI3K/AKT/FoxO1 pathway, AMPK pathway, and PPAR<em>γ</em>/PPAR<em>α</em> pathway to ameliorate insulin resistance. Therefore, Qiyu Granules is a promising hypoglycaemic agent for the treatment of DM.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 2","pages":"Article 100489"},"PeriodicalIF":1.2,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143140429","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 : 2025-02-01DOI: 10.1016/j.cjac.2024.100468
Xiaoxuan XU , Boxun ZHANG , Xue QU , Dongqi QU , Hang LIU , Wenlin ZHANG , Rui SUN , Linhua ZHAO , Jixiang REN , Ying ZHANG , Yangyang LIU
The Chinese Academy of traditional Chinese medicine (TCM)’s academician Xiaolin Tong developed the Kaiyu Jiangzhuo Tongzhi prescription (KYJZ) in response to prediabetes'’s “yu” mechanism. This study plans to thoroughly evaluate the safety and effectiveness of KYJZ in treating prediabetes and preventing diabetes mellitus. This study is a multicenter, randomized, double-blind, placebo-controlled trial in which 598 patients with pre-diabetes were randomly assigned in a 1:1 ratio to either the KYJZ or the placebo group. The primary outcome was to assess the incidence of diabetes at the end of 48 weeks. Secondary outcomes included the rate of normal conversion to glucose tolerance at the end of 48 weeks, indicators of glucose-fat metabolism, body mass index (BMI), waist circumference (WC), and Diabetes Symptom Rating Scale (DSRS), as well as body composition analysis (BCA) and diabetes risk score (DRS). Record all adverse events that occur and analyze the data collected. The results of this study will provide strong evidence for the efficacy and safety of KYJZ in reducing the incidence of diabetes mellitus in overweight/obese patients with prediabetes.
{"title":"Efficacy and safety analysis of Kaiyu Jiangzhuo Tongzhi prescription for the treatment of pre-diabetic overweight/obese patients: A multicentre randomised controlled clinical study protocol and statistical analysis plan","authors":"Xiaoxuan XU , Boxun ZHANG , Xue QU , Dongqi QU , Hang LIU , Wenlin ZHANG , Rui SUN , Linhua ZHAO , Jixiang REN , Ying ZHANG , Yangyang LIU","doi":"10.1016/j.cjac.2024.100468","DOIUrl":"10.1016/j.cjac.2024.100468","url":null,"abstract":"<div><div>The Chinese Academy of traditional Chinese medicine (TCM)’s academician Xiaolin Tong developed the Kaiyu Jiangzhuo Tongzhi prescription (KYJZ) in response to prediabetes'’s “yu” mechanism. This study plans to thoroughly evaluate the safety and effectiveness of KYJZ in treating prediabetes and preventing diabetes mellitus. This study is a multicenter, randomized, double-blind, placebo-controlled trial in which 598 patients with pre-diabetes were randomly assigned in a 1:1 ratio to either the KYJZ or the placebo group. The primary outcome was to assess the incidence of diabetes at the end of 48 weeks. Secondary outcomes included the rate of normal conversion to glucose tolerance at the end of 48 weeks, indicators of glucose-fat metabolism, body mass index (BMI), waist circumference (WC), and Diabetes Symptom Rating Scale (DSRS), as well as body composition analysis (BCA) and diabetes risk score (DRS). Record all adverse events that occur and analyze the data collected. The results of this study will provide strong evidence for the efficacy and safety of KYJZ in reducing the incidence of diabetes mellitus in overweight/obese patients with prediabetes.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 2","pages":"Article 100468"},"PeriodicalIF":1.2,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143140433","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}
Analytical Quality by Design (AQbD) was used to construct stability indicating linked compounds using the HPLC technique of an anti-human immunodeficiency virus (anti-HIV) medicine (Bictegravir). Process-related and degrading impurities were separated on a Zorbax SB-C8 (150×4.6) mm, 3.5 m column. The buffer pH of the mobile phase was kept at 2.5 by employing potassium dihydrogen phosphate 0.05 M Mobile phase A contains 5 % methanol and 95 % buffer, whereas mobile phase B contains 50 % acetonitrile, 10 % methanol, 25 % tetrahydrofuran, and 15 % water. The completed chromatographic settings were a flow rate of 1.2 mL/min, a detector wavelength of UV at 250 nm, and an injection volume of 20 µL. This approach has been verified in accordance with ICH recommendations. The approach was discovered to be particular, sensitive, linear, exact, and accurate. The limit of quantification for all contaminants was determined to be < 0.05 %, the correlation coefficient for all impurities is between 0.9996 and 1.0000, and the percent recovery for all impurities is between 91 % and 108 % at the LOQ level and 97 % to 113 % at the specification level. Forced degradation experiments in chemical and physical stress tests were performed in accordance with regulatory criteria, and the molecule was discovered to be susceptible to acid and base hydrolysis. Imp-A was the most common degrading impurity in both acid and base hydrolysis.
{"title":"Development of LC/LCMS method for estimation of impurities in anti-HIV drug (Bictegravir) using Analytical Quality by Design (AQbD) approach","authors":"Divya Kumar VEMURI , Rambabu GUNDLA , Jayaprakash Kanijam RAGHUPATHI , Nagalakshmi JEEDIMALLA , Gowri Sankararao BURLE , Naresh Kumar KATARI , Sreekantha Babu JONNALAGADDA","doi":"10.1016/j.cjac.2024.100469","DOIUrl":"10.1016/j.cjac.2024.100469","url":null,"abstract":"<div><div>Analytical Quality by Design (AQbD) was used to construct stability indicating linked compounds using the HPLC technique of an anti-human immunodeficiency virus (anti-HIV) medicine (Bictegravir). Process-related and degrading impurities were separated on a Zorbax SB-C8 (150×4.6) mm, 3.5 m column. The buffer pH of the mobile phase was kept at 2.5 by employing potassium dihydrogen phosphate 0.05 M Mobile phase A contains 5 % methanol and 95 % buffer, whereas mobile phase B contains 50 % acetonitrile, 10 % methanol, 25 % tetrahydrofuran, and 15 % water. The completed chromatographic settings were a flow rate of 1.2 mL/min, a detector wavelength of UV at 250 nm, and an injection volume of 20 µL. This approach has been verified in accordance with ICH recommendations. The approach was discovered to be particular, sensitive, linear, exact, and accurate. The limit of quantification for all contaminants was determined to be < 0.05 %, the correlation coefficient for all impurities is between 0.9996 and 1.0000, and the percent recovery for all impurities is between 91 % and 108 % at the LOQ level and 97 % to 113 % at the specification level. Forced degradation experiments in chemical and physical stress tests were performed in accordance with regulatory criteria, and the molecule was discovered to be susceptible to acid and base hydrolysis. Imp-A was the most common degrading impurity in both acid and base hydrolysis.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 2","pages":"Article 100469"},"PeriodicalIF":1.2,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143140430","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}
扫码关注我们
求助内容：
应助结果提醒方式：
京公网安备 11010802042870号