Pub Date : 2025-09-01Epub Date: 2025-07-06DOI: 10.1016/j.cjac.2025.100590
Jiayu ZOU , Yunxin ZHU , Ning YANG , Delin XU , Juanjuan ZHAO
Tumors continue to pose a significant threat to human health and quality of life, underscoring the need for more affordable, safer, and more effective treatment options. In recent years, Chinese herbal medicine (CHM) has garnered significant attention from researchers and the pharmaceutical industry due to its advantages, including multi-target effects, mild adverse reactions, low cost, and abundant resources for tumor treatment. Moreover, the combination of CHM with chemotherapy agents holds promise for overcoming drug resistance and alleviating the adverse effects associated with conventional treatments. This review systematically examines the academic literature documenting the anti-tumor activity of CHM. It summarizes the key medicinal components exhibiting anti-tumor activity in these CHM, elucidates their pharmacological mechanisms and pharmacokinetic characteristics, and provides a critical evaluation of the current challenges and future research directions within this field. The findings may serve as a critical reference for identifying anti-tumor bioactive compounds within CHM and for developing novel anti-tumor agents.
{"title":"Pharmacological mechanisms and pharmacokinetic analysis of anti-tumor components in Chinese herbal medicine","authors":"Jiayu ZOU , Yunxin ZHU , Ning YANG , Delin XU , Juanjuan ZHAO","doi":"10.1016/j.cjac.2025.100590","DOIUrl":"10.1016/j.cjac.2025.100590","url":null,"abstract":"<div><div>Tumors continue to pose a significant threat to human health and quality of life, underscoring the need for more affordable, safer, and more effective treatment options. In recent years, Chinese herbal medicine (CHM) has garnered significant attention from researchers and the pharmaceutical industry due to its advantages, including multi-target effects, mild adverse reactions, low cost, and abundant resources for tumor treatment. Moreover, the combination of CHM with chemotherapy agents holds promise for overcoming drug resistance and alleviating the adverse effects associated with conventional treatments. This review systematically examines the academic literature documenting the anti-tumor activity of CHM. It summarizes the key medicinal components exhibiting anti-tumor activity in these CHM, elucidates their pharmacological mechanisms and pharmacokinetic characteristics, and provides a critical evaluation of the current challenges and future research directions within this field. The findings may serve as a critical reference for identifying anti-tumor bioactive compounds within CHM and for developing novel anti-tumor agents.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 9","pages":"Article 100590"},"PeriodicalIF":1.3,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144878169","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 : 2025-09-01Epub Date: 2025-06-12DOI: 10.1016/j.cjac.2025.100576
Rani , Faiz Ali , Mian Muhammad , Zeid A. AlOthman
An effective photo catalytic method utilizing fluorescent carbon dots (CDP) has been developed for the degradation of imidacloprid. The CDP were synthesized hydrothermally using fructose, palladium, and ethylene diamine and they were characterized via Fourier transform infrared spectroscopy (FTIR), scanning electron microscope (SEM), spectrofluorometer, ultraviolet-visible spectroscopy (UV-Vis), and energy dispersive X-ray spectroscopy (EDX) techniques. The key determinants were optimized and using the optimized conditions. 97 % photocatalytic degradation of imidacloprid was achieved in 40 min at 365 nm using 5.0 mg L–1 of imidacloprid at pH 10. The catalyst loading, and the response time were effectively correlated, emphasizing the critical role in improving the degrading efficiency. The pseudo- first order and second order kinetic models were applied to the data showing the best fitting with pseudo-first order kinetic model. The CDP can be used for repeated cycles maintaining its degradation efficiency within reasonable limits. The results highlighted the promising potential of using carbon dots as effective photocatalytic materials which are cost effective and environmentally safe for water remediation.
{"title":"Synthesis and characterization of Pd-doped carbon dots (CDP) for the photocatalytic degradation of imidacloprid","authors":"Rani , Faiz Ali , Mian Muhammad , Zeid A. AlOthman","doi":"10.1016/j.cjac.2025.100576","DOIUrl":"10.1016/j.cjac.2025.100576","url":null,"abstract":"<div><div>An effective photo catalytic method utilizing fluorescent carbon dots (CDP) has been developed for the degradation of imidacloprid. The CDP were synthesized hydrothermally using fructose, palladium, and ethylene diamine and they were characterized via Fourier transform infrared spectroscopy (FTIR), scanning electron microscope (SEM), spectrofluorometer, ultraviolet-visible spectroscopy (UV-Vis), and energy dispersive X-ray spectroscopy (EDX) techniques. The key determinants were optimized and using the optimized conditions. 97 % photocatalytic degradation of imidacloprid was achieved in 40 min at 365 nm using 5.0 mg L<sup>–</sup><sup>1</sup> of imidacloprid at pH 10. The catalyst loading, and the response time were effectively correlated, emphasizing the critical role in improving the degrading efficiency. The pseudo- first order and second order kinetic models were applied to the data showing the best fitting with pseudo-first order kinetic model. The CDP can be used for repeated cycles maintaining its degradation efficiency within reasonable limits. The results highlighted the promising potential of using carbon dots as effective photocatalytic materials which are cost effective and environmentally safe for water remediation.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 9","pages":"Article 100576"},"PeriodicalIF":1.3,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144738247","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 : 2025-09-01Epub Date: 2025-05-06DOI: 10.1016/j.cjac.2025.100557
Sanjeevi PANDIYAN , Tiantian RUAN , Zhuheng ZHONG , Min YAO , Li WANG
All over the world, breast cancer is one of the most common cancers in women and is identified as the prevalent cause of death. Hence, the urgency of developing novel anti-breast cancer drugs for combating this deadly disease with potential efficiency is associated with current therapeutics. To address this issue, in our present work we collected recently analyzed 173 compounds from the scientific literature as much information as possible during 2021–2024 for the first time to elucidate the underlying molecular mechanisms associated with breast cancer via comprehensive analysis that integrates network pharmacology, molecular docking, molecular dynamics, and Molecular Mechanics with Generalized Born and Surface Area solvation (MM/GBSA). Molecular properties and drug-likeness were screened for obtained compounds to probe into the mechanism of action. The compound-target network, protein-protein interaction (PPI) network, Gene Ontology (GO) functional enrichment, and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis were performed with the aim of analyzing molecular mechanisms associated with breast cancer. Afterward, 12 potentially active compounds were carefully identified along with 192 common targets, including 8 pertinent core targets such as PIK3R1, PIK3CB, PIK3CA, PIK3CD, AKT1, AKT2, AKT3, and PTPN11. Molecular docking simulations revealed a robust score between AKT1-Capivasertib, PTPN11-Olaparib, PIK3R1-(1S)-2-(4-phenylmethoxyphenyl)-N-(pyridin-2-ylmethyl)cyclopropan-1-amine, PIK3CA-(1S)-2-(4-phenylmethoxyphenyl)-N-(pyridin-2-ylmethyl)cyclopropan-1-amine, PIK3CB-Capivasertib, AKT2-Ibuprofen Sodium, PIK3CD-Capivasertib and AKT3-N-(2-Hydroxyphenyl)-2-propylpentanamide complexes with strong binding interactions of 9.2353, 9.2016, 8.7742, 7.8234, 7.7083, 7.6387, 7.3778 and 6.6705, respectively. The key findings of outcome are corroborated by molecular dynamics simulation at 300 K for 200 ns to reinforce intermolecular mechanism between pertinent core targets and potential active compounds. In addition, overall free binding energy is calculated for eight complexes employing MM/GBSA, and the results indicate that Capivasertib has energetically favourable binding towards PIK3CD with binding free energy of −41.14 kcal/mol. Finally, the light of these results provides new insights into understanding the mechanism of action, including compounds, targets, potent biological processes, cellular components, molecular functions, and pathways involved that may represent an essential part of current breast cancer therapeutics.
{"title":"Elucidate molecular mechanisms of 173 compounds for potential breast cancer therapeutics: Insights through integrating network pharmacology, molecular docking and molecular dynamics simulation","authors":"Sanjeevi PANDIYAN , Tiantian RUAN , Zhuheng ZHONG , Min YAO , Li WANG","doi":"10.1016/j.cjac.2025.100557","DOIUrl":"10.1016/j.cjac.2025.100557","url":null,"abstract":"<div><div>All over the world, breast cancer is one of the most common cancers in women and is identified as the prevalent cause of death. Hence, the urgency of developing novel anti-breast cancer drugs for combating this deadly disease with potential efficiency is associated with current therapeutics. To address this issue, in our present work we collected recently analyzed 173 compounds from the scientific literature as much information as possible during 2021–2024 for the first time to elucidate the underlying molecular mechanisms associated with breast cancer via comprehensive analysis that integrates network pharmacology, molecular docking, molecular dynamics, and Molecular Mechanics with Generalized Born and Surface Area solvation (MM/GBSA). Molecular properties and drug-likeness were screened for obtained compounds to probe into the mechanism of action. The compound-target network, protein-protein interaction (PPI) network, Gene Ontology (GO) functional enrichment, and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis were performed with the aim of analyzing molecular mechanisms associated with breast cancer. Afterward, 12 potentially active compounds were carefully identified along with 192 common targets, including 8 pertinent core targets such as PIK3R1, PIK3CB, PIK3CA, PIK3CD, AKT1, AKT2, AKT3, and PTPN11. Molecular docking simulations revealed a robust score between AKT1-Capivasertib, PTPN11-Olaparib, PIK3R1-(1S)-2-(4-phenylmethoxyphenyl)-<em>N-</em>(pyridin-2-ylmethyl)cyclopropan-1-amine, PIK3CA-(1S)-2-(4-phenylmethoxyphenyl)-<em>N-</em>(pyridin-2-ylmethyl)cyclopropan-1-amine, PIK3CB-Capivasertib, AKT2-Ibuprofen Sodium, PIK3CD-Capivasertib and AKT3-<em>N-</em>(2-Hydroxyphenyl)-2-propylpentanamide complexes with strong binding interactions of 9.2353, 9.2016, 8.7742, 7.8234, 7.7083, 7.6387, 7.3778 and 6.6705, respectively. The key findings of outcome are corroborated by molecular dynamics simulation at 300 K for 200 ns to reinforce intermolecular mechanism between pertinent core targets and potential active compounds. In addition, overall free binding energy is calculated for eight complexes employing MM/GBSA, and the results indicate that Capivasertib has energetically favourable binding towards PIK3CD with binding free energy of −41.14 kcal/mol. Finally, the light of these results provides new insights into understanding the mechanism of action, including compounds, targets, potent biological processes, cellular components, molecular functions, and pathways involved that may represent an essential part of current breast cancer therapeutics.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 9","pages":"Article 100557"},"PeriodicalIF":1.3,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144886813","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 : 2025-09-01Epub Date: 2025-06-21DOI: 10.1016/j.cjac.2025.100578
Yi Zou , Xingqin Wei , Guangying Wu , Dongmei Li , Houran Cao , Weitao Chen , Lingfeng Zeng , Zhao Chen
Background
Gynostemma pentaphyllum (GYP) is a traditional Chinese medicine (TCM) used for strengthening and injure recovery, previous research has revealed that a 50% ethanol extract of GYP markedly influences strained skeletal muscle regeneration. Further research has clarified that GYP took such effect via recovery of liver and spleen, whose function and morphology also damaged when muscle is strained. However, the mechanism and biological basis of GYP’s regeneration effect still needs deeper investigation.
Objective
To elucidate the mechanism and biomarkers of GYP regulating the recovery of skeletal muscle proteins, as well as discovery of related targets involved in such process.
Methods
A rat blunt skeletal muscle strain model was established for pharmacodynamic evaluation, with administration of GYP extract or reference drug; the serum and tissue (liver, spleen) samples were collection for subsequent investigation of target expression and metabolomics; Serum metabolomics research was carried out to screen differential metabolites related to the skeletal muscle regeneration; Subsequently, the metabolomic results were combined with network pharmacology and results of target expression to clarify the signaling pathway; Then, guided by this, the differential metabolites related to the targets/pathways in organs such as the liver and spleen were determined by UPLC-MS; Eventually, biomarkers characterizing the promotion of protein regeneration in strained skeletal muscle by GYP were found.
Results
The serum metabolomic analysis successfully identified 20 differential metabolites associated with its efficacy, and further screened out metabolites like l-tryptophan, DL-glutamic acid, tyrosine, arachidonic acid as significant biomarkers that related to PXR-IL-6-SERCA1a pathway; As the regulatory mechanism of GYP indicated, those markers are recognized as key indicators of the process of strained muscle regeneration, as well as GYP’s therapeutic effect.
Conclusion
By restoring the function of those related organs via PXR-IL-6-SERCA1a pathway, internal TCM like GYP has good skeletal muscle recovery effect, which based on its regulation of some metabolites that plays important role in protein synthesis and inflammatory reaction in liver and spleen.
{"title":"Gynostemma pentaphyllum promotes strained skeletal muscle protein regeneration by adjustment of liver and spleen function via PXR-IL-6-SERCA1a","authors":"Yi Zou , Xingqin Wei , Guangying Wu , Dongmei Li , Houran Cao , Weitao Chen , Lingfeng Zeng , Zhao Chen","doi":"10.1016/j.cjac.2025.100578","DOIUrl":"10.1016/j.cjac.2025.100578","url":null,"abstract":"<div><h3>Background</h3><div><em>Gynostemma pentaphyllum</em> (GYP) is a traditional Chinese medicine (TCM) used for strengthening and injure recovery, previous research has revealed that a 50% ethanol extract of GYP markedly influences strained skeletal muscle regeneration. Further research has clarified that GYP took such effect via recovery of liver and spleen, whose function and morphology also damaged when muscle is strained. However, the mechanism and biological basis of GYP’s regeneration effect still needs deeper investigation.</div></div><div><h3>Objective</h3><div>To elucidate the mechanism and biomarkers of GYP regulating the recovery of skeletal muscle proteins, as well as discovery of related targets involved in such process.</div></div><div><h3>Methods</h3><div>A rat blunt skeletal muscle strain model was established for pharmacodynamic evaluation, with administration of GYP extract or reference drug; the serum and tissue (liver, spleen) samples were collection for subsequent investigation of target expression and metabolomics; Serum metabolomics research was carried out to screen differential metabolites related to the skeletal muscle regeneration; Subsequently, the metabolomic results were combined with network pharmacology and results of target expression to clarify the signaling pathway; Then, guided by this, the differential metabolites related to the targets/pathways in organs such as the liver and spleen were determined by UPLC-MS; Eventually, biomarkers characterizing the promotion of protein regeneration in strained skeletal muscle by GYP were found.</div></div><div><h3>Results</h3><div>The serum metabolomic analysis successfully identified 20 differential metabolites associated with its efficacy, and further screened out metabolites like l-tryptophan, DL-glutamic acid, tyrosine, arachidonic acid as significant biomarkers that related to PXR-IL-6-SERCA1a pathway; As the regulatory mechanism of GYP indicated, those markers are recognized as key indicators of the process of strained muscle regeneration, as well as GYP’s therapeutic effect.</div></div><div><h3>Conclusion</h3><div>By restoring the function of those related organs via PXR-IL-6-SERCA1a pathway, internal TCM like GYP has good skeletal muscle recovery effect, which based on its regulation of some metabolites that plays important role in protein synthesis and inflammatory reaction in liver and spleen.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 9","pages":"Article 100578"},"PeriodicalIF":1.3,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144738246","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 article is interested in the applications and technological innovations of systems biology to insomnia research within an integrative framework of traditional Chinese medicine (TCM) and modern science. Insomnia, a common sleep disorder, is a significant global health threat and has emerged as an increasing public health concern. Systems biology, based on multi-omics technologies like genomics, proteomics, and metabolomics, enables the explanation of the complex mechanisms of insomnia in an integrative manner. This review considers the possibility of integrating TCM theories with systems biology for identifying new biomarkers and therapeutic targets. The advances such as genome-wide association studies and neurobiological observations are illuminating the pathophysiology of insomnia, which can be integrated with TCM concepts. Network pharmacology and multi-layered regulatory network modeling are highlighted as beneficial in clarifying the pathophysiological mechanisms involved in insomnia. The study emphasizes the importance of personalized medicine and envisions the convergence of TCM and contemporary scientific approaches in the future for better treatment of insomnia.
{"title":"Integrative systems biology in insomnia: Bridging traditional Chinese medicine and modern science","authors":"Xu Zhang , Shasha Zhang , Shanzhong Tan , Lizhong Guo","doi":"10.1016/j.cjac.2025.100564","DOIUrl":"10.1016/j.cjac.2025.100564","url":null,"abstract":"<div><div>This article is interested in the applications and technological innovations of systems biology to insomnia research within an integrative framework of traditional Chinese medicine (TCM) and modern science. Insomnia, a common sleep disorder, is a significant global health threat and has emerged as an increasing public health concern. Systems biology, based on multi-omics technologies like genomics, proteomics, and metabolomics, enables the explanation of the complex mechanisms of insomnia in an integrative manner. This review considers the possibility of integrating TCM theories with systems biology for identifying new biomarkers and therapeutic targets. The advances such as genome-wide association studies and neurobiological observations are illuminating the pathophysiology of insomnia, which can be integrated with TCM concepts. Network pharmacology and multi-layered regulatory network modeling are highlighted as beneficial in clarifying the pathophysiological mechanisms involved in insomnia. The study emphasizes the importance of personalized medicine and envisions the convergence of TCM and contemporary scientific approaches in the future for better treatment of insomnia.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 9","pages":"Article 100564"},"PeriodicalIF":1.3,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144886812","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 : 2025-09-01Epub Date: 2025-06-10DOI: 10.1016/j.cjac.2025.100574
Ma Guo-Hua , Xing Xin-Xin , Gao Yuan , He Yu-Fang , Zhao Yu-Wei , Zhao Jian-Hui , Ma Yang , Yin Yu-He , Nan Min-Lun
Epimedium (EP) and its extracts have been shown to be beneficial in the treatment of diabetes mellitus (DM). However, the specific active components and mechanisms whereby they exert their effects remain unclear. This paper will explore the mechanism of action of EP for the treatment of DM using network pharmacology. Traditional Chinese medicines systems pharmacology (TCMSP), Uniprot and Swiss Target Prediction databases were used to obtain compound and target information for EP. GeneCards database was used to obtain DM-related targets, and Cytoscape 3.8.0, Metascape and We Seng Xin platforms were used for network analyses. A total of 23 active components of EP, which are associated with its therapeutic effect in the treatment of DM, were identified by integrating the results of database search. Of the 234 targets, 44 key genes were found to be significantly enriched in the AKT1, TNF, PPARG and STAT3. Icaritin and icariin were identified as the core components affecting DM pathways. Molecular docking and kinetic simulation studies confirmed that the core components effectively bind to the above targets, meanwhile, in vivo and in vitro experiments showed that the core components have better hypoglycemic activity compared with the positive control. In conclusion, the therapeutic effects of EP in DM may be attributed to its bioactive components, such as icaritin and icariin. These components also modulate DM-related pathways, including glutathione metabolism, tryptophan peroxisome-related pathways, and peroxisomes. The present study provides valuable scientific insights into the pharmacological mechanisms underlying the action of EP in DM and highlights the potential of EP as a promising drug.
淫羊藿及其提取物已被证明对糖尿病（DM）的治疗有益。然而，它们发挥作用的具体活性成分和机制尚不清楚。本文将运用网络药理学方法探讨EP治疗糖尿病的作用机制。使用中药系统药理学（TCMSP）、Uniprot和Swiss Target Prediction数据库获取EP的化合物和靶点信息。使用GeneCards数据库获取dm相关靶点，使用Cytoscape 3.8.0、metscape和We Seng Xin平台进行网络分析。通过整合数据库检索结果，共鉴定出EP的23种活性成分，这些活性成分与EP治疗DM的疗效有关。在234个靶点中，发现有44个关键基因在AKT1、TNF、PPARG和STAT3中显著富集。淫羊藿苷和淫羊藿苷被确定为影响DM通路的核心成分。分子对接和动力学模拟研究证实，核心成分与上述靶点有效结合，同时体内和体外实验表明，核心成分与阳性对照相比具有更好的降糖活性。综上所述，EP对DM的治疗作用可能与其生物活性成分如淫羊藿苷和淫羊藿苷有关。这些成分也调节dm相关途径，包括谷胱甘肽代谢、色氨酸过氧化物酶体相关途径和过氧化物酶体。本研究为EP在糖尿病中作用的药理学机制提供了有价值的科学见解，并强调了EP作为一种有前景的药物的潜力。
{"title":"Exploring the mechanism of Epimedium in diabetes mellitus treatment based on network pharmacology and molecular dynamics simulation","authors":"Ma Guo-Hua , Xing Xin-Xin , Gao Yuan , He Yu-Fang , Zhao Yu-Wei , Zhao Jian-Hui , Ma Yang , Yin Yu-He , Nan Min-Lun","doi":"10.1016/j.cjac.2025.100574","DOIUrl":"10.1016/j.cjac.2025.100574","url":null,"abstract":"<div><div><em>Epimedium</em> (EP) and its extracts have been shown to be beneficial in the treatment of diabetes mellitus (DM). However, the specific active components and mechanisms whereby they exert their effects remain unclear. This paper will explore the mechanism of action of EP for the treatment of DM using network pharmacology. Traditional Chinese medicines systems pharmacology (TCMSP), Uniprot and Swiss Target Prediction databases were used to obtain compound and target information for EP. GeneCards database was used to obtain DM-related targets, and Cytoscape 3.8.0, Metascape and We Seng Xin platforms were used for network analyses. A total of 23 active components of EP, which are associated with its therapeutic effect in the treatment of DM, were identified by integrating the results of database search. Of the 234 targets, 44 key genes were found to be significantly enriched in the AKT1, TNF, PPARG and STAT3. Icaritin and icariin were identified as the core components affecting DM pathways. Molecular docking and kinetic simulation studies confirmed that the core components effectively bind to the above targets, meanwhile, <em>in vivo</em> and <em>in vitro</em> experiments showed that the core components have better hypoglycemic activity compared with the positive control. In conclusion, the therapeutic effects of EP in DM may be attributed to its bioactive components, such as icaritin and icariin. These components also modulate DM-related pathways, including glutathione metabolism, tryptophan peroxisome-related pathways, and peroxisomes. The present study provides valuable scientific insights into the pharmacological mechanisms underlying the action of EP in DM and highlights the potential of EP as a promising drug.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 9","pages":"Article 100574"},"PeriodicalIF":1.2,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144703653","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 : 2025-09-01Epub Date: 2025-05-29DOI: 10.1016/j.cjac.2025.100569
Yinyu Chen , Hongji Zeng , Yu Song , Zhengyan Li , Ganghui Chu , Jing Tian , Hongchao Ji
The ‘Kunlun Snow Chrysanthemum’ (Coreopsis tinctoria Nutt.), a medicinal plant native to Xinjiang, China, is valued for its bioactive compounds and therapeutic properties. This study explores the impact of altitude on its metabolic profile using an integrated Liquid Chromatography-Mass Spectrometry (LC-MS) and Gas chromatography-mass spectrometry (GC–MS) metabolomics approach. Samples from four altitudes (∼1231 to ∼3200 m) were analyzed and revealed distinct metabolic variations across samples from different altitudes. To facilitate data analysis, we developed Statistical Metabolomics Suite (StatMS), a Python-based tool that provides preprocessing, statistical analysis, and interactive visualization. By integrating experimental analysis with data processing, this study offers new insights into the environmental influence on C. tinctoria’s metabolic composition, enhancing its potential as a high-value medicinal resource.
{"title":"Development of StatMS platform coupled with MS metabolomics identifies altitude-responsive metabolites in Coreopsis tinctoria Nutt․","authors":"Yinyu Chen , Hongji Zeng , Yu Song , Zhengyan Li , Ganghui Chu , Jing Tian , Hongchao Ji","doi":"10.1016/j.cjac.2025.100569","DOIUrl":"10.1016/j.cjac.2025.100569","url":null,"abstract":"<div><div>The ‘Kunlun Snow Chrysanthemum’ (<em>Coreopsis tinctoria Nutt.</em>), a medicinal plant native to Xinjiang, China, is valued for its bioactive compounds and therapeutic properties. This study explores the impact of altitude on its metabolic profile using an integrated Liquid Chromatography-Mass Spectrometry (LC-MS) and Gas chromatography-mass spectrometry (GC–MS) metabolomics approach. Samples from four altitudes (∼1231 to ∼3200 m) were analyzed and revealed distinct metabolic variations across samples from different altitudes. To facilitate data analysis, we developed Statistical Metabolomics Suite (StatMS), a Python-based tool that provides preprocessing, statistical analysis, and interactive visualization. By integrating experimental analysis with data processing, this study offers new insights into the environmental influence on <em>C. tinctoria’s</em> metabolic composition, enhancing its potential as a high-value medicinal resource.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 9","pages":"Article 100569"},"PeriodicalIF":1.2,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144713425","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 : 2025-09-01Epub Date: 2025-05-09DOI: 10.1016/j.cjac.2025.100562
Ke LI , Weiguang LV , Boning ZHANG , Shengnan HAN , Jing HAN , Yu ZHANG , Wei WANG , Weiyu ZANG , Anqi YANG , Hongjia WANG , Chenggang ZHANG
Introduction
Sishen Wan (SSW), a classical traditional Chinese medicine decoction, is described to treat ulcerative colitis (UC) patients, but the molecular mechanisms of the main active ingredients of SSW on the interaction between mitochondria and T cells are still unclear. This study aimed to determine the main active ingredients of SSW, predict and explore the possible regulatory mechanism of main active ingredients of SSW in modulating mitochondrial function and ameliorating mitochondrial damage, followed by regulating T cell balance during UC development.
Methods
Colorimetric test and quantitative real-time polymerase chain reaction (qRT-PCR) were performed to evaluate the efficacy of SSW on inflammatory injuries of UC and preliminarily explore the mechanisms of SSW against oxidative stress. The main active components and their possible ligands were predicted by network pharmacology, molecular docking, dynamic simulation and three-dimensional-quantitative structure activity relationship (3D-QSAR). RNA-seq analysis and western blot (WB) was conduct to discover the impact of SSW on genetic profile changes, and discover and predict the potentials of anti-mitochondrial damage and proinflammatory T-cells of the selected bioactive compounds.
Results
SSW effectively ameliorated the colonic injuries and alleviated the oxidative stress in the dextran sulphate sodium (DSS)-induced UC. Angelicin, corylifolinin, psoralen and rutaecarpine, derived from SSW, were identified as the main components of SSW, and might interact with CYP2C9 and CYP1A1 due to the lowest binding energy. SSW alleviated UC via regulating genes related to mitochondrial function and T cell responses based on RNA-seq data. Cytc-related targets and T cell-associated proinflammatory cytokines were downregulated, while mtDNA repairing-related targets were upregulated with SSW intervention. Moreover, the caspase, inflammasome and Th1 and Th17 polarizing-related genes are positively correlated with cytochrome C oxidase (COX), caspase and inflammasome-associated genes, respectively.
Conclusion
Taken together, this study not only identifies the main bioactive ingredients of SSW and their possible ligands, but also provides angelicin, corylifolinin, psoralen and rutaecarpine may alleviate oxidative stress and mitochondrial damage, followed by modulating Th1 and Th17-related proinflammatory cytokines.
四神丸（SSW）是一种治疗溃疡性结肠炎（UC）的经典中药汤剂，但其主要活性成分对线粒体与T细胞相互作用的分子机制尚不清楚。本研究旨在确定SSW的主要活性成分，预测并探讨SSW主要活性成分在UC发育过程中调节线粒体功能、改善线粒体损伤，进而调节T细胞平衡的可能调控机制。方法采用荧光定量法和实时荧光定量聚合酶链反应（qRT-PCR）评价SSW对UC炎症损伤的疗效，并初步探讨SSW抗氧化应激的作用机制。通过网络药理学、分子对接、动态模拟、三维定量构效关系（3D-QSAR）等方法预测主要活性成分及其可能的配体。通过RNA-seq分析和western blot （WB）分析SSW对遗传谱变化的影响，发现并预测所选生物活性化合物抗线粒体损伤和促炎t细胞的潜力。结果sssw能有效改善葡聚糖硫酸钠（DSS）所致UC的结肠损伤，减轻氧化应激。从SSW中提取的Angelicin、corylifolinin、补骨脂素和rutaecarpine是SSW的主要成分，由于其结合能最低，可能与CYP2C9和CYP1A1相互作用。根据RNA-seq数据，SSW通过调节线粒体功能和T细胞反应相关基因来缓解UC。在SSW干预下，细胞相关靶点和T细胞相关促炎细胞因子下调，而mtDNA修复相关靶点上调。此外，caspase、炎性小体以及Th1和Th17极化相关基因分别与细胞色素C氧化酶（COX）、caspase和炎性小体相关基因呈正相关。综上所述，本研究不仅确定了SSW的主要生物活性成分及其可能的配体，还提供了当归素、石竹脂素、补骨脂素和芦果卡果素可能减轻氧化应激和线粒体损伤，进而调节Th1和th17相关的促炎细胞因子。
{"title":"Main active components of Sishen Wan may modulate T cells-related proinflammatory cytokines via alleviating mitochondrial damage caused by oxidative stress in dextran sulphate sodium-induced ulcerative colitis","authors":"Ke LI , Weiguang LV , Boning ZHANG , Shengnan HAN , Jing HAN , Yu ZHANG , Wei WANG , Weiyu ZANG , Anqi YANG , Hongjia WANG , Chenggang ZHANG","doi":"10.1016/j.cjac.2025.100562","DOIUrl":"10.1016/j.cjac.2025.100562","url":null,"abstract":"<div><h3>Introduction</h3><div>Sishen Wan (SSW), a classical traditional Chinese medicine decoction, is described to treat ulcerative colitis (UC) patients, but the molecular mechanisms of the main active ingredients of SSW on the interaction between mitochondria and T cells are still unclear. This study aimed to determine the main active ingredients of SSW, predict and explore the possible regulatory mechanism of main active ingredients of SSW in modulating mitochondrial function and ameliorating mitochondrial damage, followed by regulating T cell balance during UC development.</div></div><div><h3>Methods</h3><div>Colorimetric test and quantitative real-time polymerase chain reaction (qRT-PCR) were performed to evaluate the efficacy of SSW on inflammatory injuries of UC and preliminarily explore the mechanisms of SSW against oxidative stress. The main active components and their possible ligands were predicted by network pharmacology, molecular docking, dynamic simulation and three-dimensional-quantitative structure activity relationship (3D-QSAR). RNA-seq analysis and western blot (WB) was conduct to discover the impact of SSW on genetic profile changes, and discover and predict the potentials of anti-mitochondrial damage and proinflammatory T-cells of the selected bioactive compounds.</div></div><div><h3>Results</h3><div>SSW effectively ameliorated the colonic injuries and alleviated the oxidative stress in the dextran sulphate sodium (DSS)-induced UC. Angelicin, corylifolinin, psoralen and rutaecarpine, derived from SSW, were identified as the main components of SSW, and might interact with CYP2C9 and CYP1A1 due to the lowest binding energy. SSW alleviated UC via regulating genes related to mitochondrial function and T cell responses based on RNA-seq data. Cytc-related targets and T cell-associated proinflammatory cytokines were downregulated, while mtDNA repairing-related targets were upregulated with SSW intervention. Moreover, the caspase, inflammasome and Th1 and Th17 polarizing-related genes are positively correlated with cytochrome C oxidase (COX), caspase and inflammasome-associated genes, respectively.</div></div><div><h3>Conclusion</h3><div>Taken together, this study not only identifies the main bioactive ingredients of SSW and their possible ligands, but also provides angelicin, corylifolinin, psoralen and rutaecarpine may alleviate oxidative stress and mitochondrial damage, followed by modulating Th1 and Th17-related proinflammatory cytokines.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 9","pages":"Article 100562"},"PeriodicalIF":1.3,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144895144","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 : 2025-09-01Epub Date: 2025-06-23DOI: 10.1016/j.cjac.2025.100579
Xiaowen Yu , Shupei Ma , Dongliang Zhang , Xuan Chen , Jun Ouyang , Biao Xi , Dongyu Xie , Yaxiang Shi
Purpose
We attempted to determine the effectiveness and dissected the detailed molecular mechanism of Tongxie-Yaofang (TXYF) in the treatment of diarrhea predominant-IBS (IBS-D) based on network pharmacology.
Materials and methods
Between February 2019 and December 2020, 28 IBS-D patients were included and given TXYF formula granules twice a day for consecutive 8 weeks. The efficacy of TXYF was evaluated based on IBS Symptom Severity Score (IBS-SSS), IBS-quality of life scale (QOL) and TCM syndrome score before and after 4 week, 8 week treatment. The active components of TXYF were screened and filtered by Traditional Chinese Medicine Systems Pharmacology and Traditional Chinese Medicine Integrated Database, followed by the target protein prediction. The IBD-related genes were retrieved by Comparative Toxicogenomics Database. The key proteins were intersected, and molecule docking were conducted. Finally, a quantitative real-time polymerase chain reaction (qRT-PCR) analysis based on samples obtained from IBS rat model was performed to validate the results in current bioinformatics analysis.
Results
TXYF treatment significantly improved IBS-SSS, IBS-QOL and TCM syndrome score after 4 and 8 week post treatment. A total of 23 active compounds, 3 herbs, and 29 key target proteins were associated with TXYF. Key target proteins, such as AKT1, PPARG, and NFKB1, were mainly enriched in pathways such as non-alcoholic fatty liver disease. The main active ingredients in TXYF for IBS-D were catechin, β-sitosterol, β-eudesmol, and Pyrethrin Ii by binding to CNR1, ESR1, TGFB1, and TNFSF11. Finally, the qRT-PCR analysis showed that hub gene TGFB2 in pharmacological network were significantly promoted in TXYF treatment group when compared with IBS blank control group, which further validated the results of our bioinformatics analysis.
Conclusions
TXYF may be effective in IBS-D treatment by targeting CNR1, ESR1, TGFB1, and TNFSF11. Our data may provide new clues for understanding the molecular mechanism of TXYF in IBS-D treatment.
{"title":"Active compounds and target genes investigation for Tongxie-Yaofang treatment in diarrhea predominant-irritable bowel syndrome based on network pharmacology study","authors":"Xiaowen Yu , Shupei Ma , Dongliang Zhang , Xuan Chen , Jun Ouyang , Biao Xi , Dongyu Xie , Yaxiang Shi","doi":"10.1016/j.cjac.2025.100579","DOIUrl":"10.1016/j.cjac.2025.100579","url":null,"abstract":"<div><h3>Purpose</h3><div>We attempted to determine the effectiveness and dissected the detailed molecular mechanism of Tongxie-Yaofang (TXYF) in the treatment of diarrhea predominant-IBS (IBS-D) based on network pharmacology.</div></div><div><h3>Materials and methods</h3><div>Between February 2019 and December 2020, 28 IBS-D patients were included and given TXYF formula granules twice a day for consecutive 8 weeks. The efficacy of TXYF was evaluated based on IBS Symptom Severity Score (IBS-SSS), IBS-quality of life scale (QOL) and TCM syndrome score before and after 4 week, 8 week treatment. The active components of TXYF were screened and filtered by Traditional Chinese Medicine Systems Pharmacology and Traditional Chinese Medicine Integrated Database, followed by the target protein prediction. The IBD-related genes were retrieved by Comparative Toxicogenomics Database. The key proteins were intersected, and molecule docking were conducted. Finally, a quantitative real-time polymerase chain reaction (qRT-PCR) analysis based on samples obtained from IBS rat model was performed to validate the results in current bioinformatics analysis.</div></div><div><h3>Results</h3><div>TXYF treatment significantly improved IBS-SSS, IBS-QOL and TCM syndrome score after 4 and 8 week post treatment. A total of 23 active compounds, 3 herbs, and 29 key target proteins were associated with TXYF. Key target proteins, such as AKT1, PPARG, and NFKB1, were mainly enriched in pathways such as non-alcoholic fatty liver disease. The main active ingredients in TXYF for IBS-D were catechin, <em>β</em>-sitosterol, <em>β</em>-eudesmol, and Pyrethrin Ii by binding to CNR1, ESR1, TGFB1, and TNFSF11. Finally, the qRT-PCR analysis showed that hub gene TGFB2 in pharmacological network were significantly promoted in TXYF treatment group when compared with IBS blank control group, which further validated the results of our bioinformatics analysis.</div></div><div><h3>Conclusions</h3><div>TXYF may be effective in IBS-D treatment by targeting CNR1, ESR1, TGFB1, and TNFSF11. Our data may provide new clues for understanding the molecular mechanism of TXYF in IBS-D treatment.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 9","pages":"Article 100579"},"PeriodicalIF":1.3,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144749194","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 : 2025-09-01Epub Date: 2025-06-10DOI: 10.1016/j.cjac.2025.100577
Hailong Li , Zheng Wang , Qingming Zhang , Wanting Wang , Peipei Han , Haoting Yu , Jiahui Ma , Xingde Zhang , Hui Xie , Hongli Yu
Objective
To establish a high-performance liquid chromatographic method (HPLC) for simultaneous determination of two phenolic acids (gallic acid, salvianolic acid B) and three quinones (cryptotanshinone, tanshinone I, tanshinone IIA) in Compound Salvia miltiorrhiza gel (CSG).
Methods
The HPLC method employs gradient elution with multi-channel to optimize detection sensitivity. Validation parameters include linearity, precision, stability, repeatability, and accuracy.
Results
All five compounds exhibit excellent linearity (R2 > 0.999) within their respective concentration ranges. The method demonstrates high precision (RSD < 2%), stability (RSD < 1.93%), repeatability (RSD < 1.90%), and accuracy (average recoveries: 98.93–101.31%). No interference is observed in negative control samples.
Conclusion
This validated HPLC method provides a robust and efficient approach for quality control of CSG, ensuring accurate quantification of its key bioactive components. The study supports the standardization of herbal gel formulations and offers a foundation for further pharmacological research.
{"title":"Simultaneous determination of five active compounds in compound Salvia Miltiorrhiza gel via multi-channel HPLC detection","authors":"Hailong Li , Zheng Wang , Qingming Zhang , Wanting Wang , Peipei Han , Haoting Yu , Jiahui Ma , Xingde Zhang , Hui Xie , Hongli Yu","doi":"10.1016/j.cjac.2025.100577","DOIUrl":"10.1016/j.cjac.2025.100577","url":null,"abstract":"<div><h3>Objective</h3><div>To establish a high-performance liquid chromatographic method (HPLC) for simultaneous determination of two phenolic acids (gallic acid, salvianolic acid B) and three quinones (cryptotanshinone, tanshinone I, tanshinone IIA) in Compound <em>Salvia miltiorrhiza</em> gel (CSG).</div></div><div><h3>Methods</h3><div>The HPLC method employs gradient elution with multi-channel to optimize detection sensitivity. Validation parameters include linearity, precision, stability, repeatability, and accuracy.</div></div><div><h3>Results</h3><div>All five compounds exhibit excellent linearity (<em>R</em><sup>2</sup> > 0.999) within their respective concentration ranges. The method demonstrates high precision (RSD < 2%), stability (RSD < 1.93%), repeatability (RSD < 1.90%), and accuracy (average recoveries: 98.93–101.31%). No interference is observed in negative control samples.</div></div><div><h3>Conclusion</h3><div>This validated HPLC method provides a robust and efficient approach for quality control of CSG, ensuring accurate quantification of its key bioactive components. The study supports the standardization of herbal gel formulations and offers a foundation for further pharmacological research.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 9","pages":"Article 100577"},"PeriodicalIF":1.3,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144723011","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}
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