Pub Date : 2025-06-10DOI: 10.1016/j.cjac.2025.100553
Asmaa M.S. AHMED , Abdelatty M. RADALLA , Samar M. MAHGOUB , Saber A.A. ELSUCCARY , Mohamed Ali KORANY , Abeer Enaiet ALLAH , Fatma MOHAMED , Ahmed A. ALLAM , Haifa E. ALFASSAM , Rehab MAHMOUD
The widespread presence of antibiotics like clindamycin (CLN) in aquatic environments poses serious ecological and health risks. This study introduces a simple and cost-effective electrochemical sensor based on Zn-Al layered double hydroxide (LDH) nanoparticles, synthesized via coprecipitation, for CLN detection in environmental samples. Characterization by FTIR, SEM, TEM, BET, and TGA confirmed a porous, nano-flake structure conducive to enhanced electrocatalytic activity. The sensor exhibited excellent performance with a detection limit of 0.044 µM (0.0187 µg/mL), a quantification limit of 0.15 µM (0.0638 µg/mL), and a linear range of 4–700 µM, outperforming traditional HPLC methods. Optimal detection was achieved at pH 3.6, with good selectivity, stability, and reproducibility. Application to tap water, Nile river water, groundwater, and wastewater samples confirmed its practical utility. The method's environmental impact was evaluated using green chemistry metrics including AGREEprep, ESA, and AMVI demonstrating its eco-friendliness. Cytotoxicity testing on WI-38 cells showed concentration-dependent effects, supporting its safe use in environmental and biomedical contexts. The total cost of the material was estimated at 8.14 USD/g, confirming its affordability for large-scale applications.
{"title":"Advanced electrochemical detection of clindamycin from aqueous solutions using Zinc Aluminium layered double hydroxide: Green chemistry approaches and cytotoxicity evaluation","authors":"Asmaa M.S. AHMED , Abdelatty M. RADALLA , Samar M. MAHGOUB , Saber A.A. ELSUCCARY , Mohamed Ali KORANY , Abeer Enaiet ALLAH , Fatma MOHAMED , Ahmed A. ALLAM , Haifa E. ALFASSAM , Rehab MAHMOUD","doi":"10.1016/j.cjac.2025.100553","DOIUrl":"10.1016/j.cjac.2025.100553","url":null,"abstract":"<div><div>The widespread presence of antibiotics like clindamycin (CLN) in aquatic environments poses serious ecological and health risks. This study introduces a simple and cost-effective electrochemical sensor based on Zn-Al layered double hydroxide (LDH) nanoparticles, synthesized via coprecipitation, for CLN detection in environmental samples. Characterization by FTIR, SEM, TEM, BET, and TGA confirmed a porous, nano-flake structure conducive to enhanced electrocatalytic activity. The sensor exhibited excellent performance with a detection limit of 0.044 µM (0.0187 µg/mL), a quantification limit of 0.15 µM (0.0638 µg/mL), and a linear range of 4–700 µM, outperforming traditional HPLC methods. Optimal detection was achieved at pH 3.6, with good selectivity, stability, and reproducibility. Application to tap water, Nile river water, groundwater, and wastewater samples confirmed its practical utility. The method's environmental impact was evaluated using green chemistry metrics including AGREEprep, ESA, and AMVI demonstrating its eco-friendliness. Cytotoxicity testing on WI-38 cells showed concentration-dependent effects, supporting its safe use in environmental and biomedical contexts. The total cost of the material was estimated at 8.14 USD/g, confirming its affordability for large-scale applications.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 8","pages":"Article 100553"},"PeriodicalIF":1.2,"publicationDate":"2025-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144243351","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 : 2025-06-10DOI: 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":"2025-06-10","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}
Pub 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":"2025-05-29","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}
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":"2025-05-21","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 : 2025-05-20DOI: 10.1016/j.cjac.2025.100539
Dereje Diriba CHEMEDA , Daniel FITAMO
In rural Borana, Ethiopia, limited access to potable water and the high cost of conventional water treatment methods have led many people to rely on turbid surface water for drinking, exposing them to waterborne diseases. A study was conducted to evaluate the effectiveness of Moringa stenopetala seed powder (MSP) as a natural coagulant for reducing turbidity and Escherichia coli (E. coli) levels in pond water, compared to the conventional coagulant, aluminum sulfate (alum). Water samples were treated with MSP or alum at dosages ranging from 0 to 130 mg/L. The study assessed the effects of initial pH (1.5 to 10.5), settling time (30 to 180 min), and initial turbidity (55 to 319 NTU) on coagulation efficiency for both coagulants. Turbidity, pH, and E. coli levels in the water samples were measured before and after treatment using a portable turbidity meter, portable pH meter, and membrane filtration, respectively. A one-way ANOVA was used to assess significant differences (p < 0.05) between MSP and alum in their coagulation effectiveness. After 120 min of settling, alum (70 mg/L) reduced turbidity from 216 NTU to 1.8 NTU (99.16% removal), while MSP (80 mg/L) reduced turbidity to 4.2 NTU (98.05% removal). Both coagulants achieved turbidity levels below the World Health Organization (WHO) standard of 5 NTU, with MSP showing similar efficacy to alum. In terms of E. coli reduction, alum at 70 mg/L reduced E. coli by 29.78% (from 47 to 33 CFU/100 mL), while MSP at 80 mg/L achieved a 95.74% reduction (to 2 CFU/100 mL). Additionally, MSP did not significantly (P < 0.05) alter the pH of treated water, unlike alum, which typically lowers the pH and requires post-treatment adjustment. These results suggest that MSP is a cost-effective and sustainable alternative to alum, particularly in rural areas like Borana, where access to clean water is limited.
{"title":"Comparative analysis of Moringa stenopetala seed powder and aluminum sulfate for turbidity and E. coli removal from surface water: The case of bake pond, Borana zone, Ethiopia","authors":"Dereje Diriba CHEMEDA , Daniel FITAMO","doi":"10.1016/j.cjac.2025.100539","DOIUrl":"10.1016/j.cjac.2025.100539","url":null,"abstract":"<div><div>In rural Borana, Ethiopia, limited access to potable water and the high cost of conventional water treatment methods have led many people to rely on turbid surface water for drinking, exposing them to waterborne diseases. A study was conducted to evaluate the effectiveness of <em>Moringa stenopetala</em> seed powder (MSP) as a natural coagulant for reducing turbidity and <em>Escherichia coli</em> (<em>E. coli</em>) levels in pond water, compared to the conventional coagulant, aluminum sulfate (alum). Water samples were treated with MSP or alum at dosages ranging from 0 to 130 mg/L. The study assessed the effects of initial pH (1.5 to 10.5), settling time (30 to 180 min), and initial turbidity (55 to 319 NTU) on coagulation efficiency for both coagulants. Turbidity, pH, and <em>E. coli</em> levels in the water samples were measured before and after treatment using a portable turbidity meter, portable pH meter, and membrane filtration, respectively. A one-way ANOVA was used to assess significant differences (<em>p</em> < 0.05) between MSP and alum in their coagulation effectiveness. After 120 min of settling, alum (70 mg/L) reduced turbidity from 216 NTU to 1.8 NTU (99.16% removal), while MSP (80 mg/L) reduced turbidity to 4.2 NTU (98.05% removal). Both coagulants achieved turbidity levels below the World Health Organization (WHO) standard of 5 NTU, with MSP showing similar efficacy to alum. In terms of <em>E. coli</em> reduction, alum at 70 mg/L reduced <em>E. coli</em> by 29.78% (from 47 to 33 CFU/100 mL), while MSP at 80 mg/L achieved a 95.74% reduction (to 2 CFU/100 mL). Additionally, MSP did not significantly (<em>P</em> < 0.05) alter the pH of treated water, unlike alum, which typically lowers the pH and requires post-treatment adjustment. These results suggest that MSP is a cost-effective and sustainable alternative to alum, particularly in rural areas like Borana, where access to clean water is limited.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 7","pages":"Article 100539"},"PeriodicalIF":1.2,"publicationDate":"2025-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144108258","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 : 2025-05-13DOI: 10.1016/j.cjac.2025.100563
Basima A.A. Saleem , Salim A. Mohammed , Amer Th. Al-Taee
Cilnidipine is an important antihypertensive medication within the dihydropyridine class of calcium channel blockers. The precise quantification of cilnidipine concentrations in pharmaceutical formulations and biological fluid samples is crucial for ensuring therapeutic efficacy and safety. Traditional analytical techniques for measuring cilnidipine amounts have included various methods, with oxidative coupling reactions proving particularly effective. This study presents a novel spectrophotometric method for cilnidipine quantification, employing oxidative coupling with 4-aminoAntipyrine and 4-amino diphenylamine. These reactions yield colored compounds that can be detected in the visible spectrum at wavelengths of 528 nm and 721 nm, significantly improving both sensitivity and accuracy. Methods A and B adhere to Beer's law across specified concentration ranges of 1–55 and 1–30 µg/mL, respectively, demonstrating high molar absorptivity of 1.098×104 L/(mol⋅cm) for method A and 2.1179×104 L/(mol⋅cm) for method B, which highlights their analytical robustness. The limit of detections (LOD) was estimation and found to be 0.1159 and 0.3865 µg/mL for methods A and B, correspondingly, while the limit of quantifications (LOQ) was 0.1976 (method A) and 0.5848 µg/mL (method B), showcasing their strong analytical performance. A thorough validation of linearity and precision was performed, with Sandell's sensitivity assessed at 0.04486 µg/cm2 for method A and 0.02325 µg/cm2 for method B. This innovative approach provides researchers and healthcare professionals with a reliable tool for accurate cilnidipine measurement, thereby enhancing treatment outcomes and ensuring high standards of pharmaceutical quality. The two suggested techniques effectively determined Cilnidipine; with a decent average recovery in pharmaceutical tablets 99.53%–100.2 % and in human urine and serum samples of 99.77%–100.58 %, no intrusions of co-existing additives present in commercial dosage forms were noted.
{"title":"Pioneering spectrophotometric analysis of cilnidipine via coupling with amino reagents: application to pharmaceuticals and biological fluids","authors":"Basima A.A. Saleem , Salim A. Mohammed , Amer Th. Al-Taee","doi":"10.1016/j.cjac.2025.100563","DOIUrl":"10.1016/j.cjac.2025.100563","url":null,"abstract":"<div><div>Cilnidipine is an important antihypertensive medication within the dihydropyridine class of calcium channel blockers. The precise quantification of cilnidipine concentrations in pharmaceutical formulations and biological fluid samples is crucial for ensuring therapeutic efficacy and safety. Traditional analytical techniques for measuring cilnidipine amounts have included various methods, with oxidative coupling reactions proving particularly effective. This study presents a novel spectrophotometric method for cilnidipine quantification, employing oxidative coupling with 4-aminoAntipyrine and 4-amino diphenylamine. These reactions yield colored compounds that can be detected in the visible spectrum at wavelengths of 528 nm and 721 nm, significantly improving both sensitivity and accuracy. Methods A and B adhere to Beer's law across specified concentration ranges of 1–55 and 1–30 µg/mL, respectively, demonstrating high molar absorptivity of 1.098×10<sup>4</sup> L/(mol⋅cm) for method A and 2.1179×10<sup>4</sup> L/(mol⋅cm) for method B, which highlights their analytical robustness. The limit of detections (LOD) was estimation and found to be 0.1159 and 0.3865 µg/mL for methods A and B, correspondingly, while the limit of quantifications (LOQ) was 0.1976 (method A) and 0.5848 µg/mL (method B), showcasing their strong analytical performance. A thorough validation of linearity and precision was performed, with Sandell's sensitivity assessed at 0.04486 µg/cm<sup>2</sup> for method A and 0.02325 µg/cm<sup>2</sup> for method B. This innovative approach provides researchers and healthcare professionals with a reliable tool for accurate cilnidipine measurement, thereby enhancing treatment outcomes and ensuring high standards of pharmaceutical quality. The two suggested techniques effectively determined Cilnidipine; with a decent average recovery in pharmaceutical tablets 99.53%–100.2 % and in human urine and serum samples of 99.77%–100.58 %, no intrusions of co-existing additives present in commercial dosage forms were noted.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 8","pages":"Article 100563"},"PeriodicalIF":1.3,"publicationDate":"2025-05-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144721057","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 : 2025-05-09DOI: 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":"2025-05-09","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 : 2025-05-09DOI: 10.1016/j.cjac.2025.100561
Safwan Ashour
A new kinetic technique to quantify azithromycin in dosage forms and plasma was interesting through the reaction of azithromycin dihydrate (AZT) with 1,2-naphthoquinone-4-sulphonate (NQS) in an alkaline medium. The formed stable product was followed by measuring the increased absorbance with time at 452 nm. Four kinetic procedures were applied for the determination of AZT, the initial rate and fixed time (at 20 min) methods are the most suitable for plotting the calibration graphs in the concentration ranges 1.50–30.00 and 1.50–33.00 μg/mL with detection limits of 0.023 and 0.018 μg/mL, respectively. The Ea, ΔH‡, ΔS‡, and ΔG‡ are evaluated for the reaction and found to be 8.177 kJ/mol, 5.742 kJ/mol, –198.34 J/K mole, and 64.846 kJ/mol, respectively. The suggested kinetic methods were applied to determine AZT in marketed formulations and spiked human plasma, and were found to be more sustainable, eco-friendly, efficient, and practicable than the reported BP method, by applying green and white tools; AES, AGREE, AGREEprep, GAPI, and RGB, making it a safer alternative to be considered.
{"title":"Eco-friendly new kinetic spectrophotometric method for analysis of azithromycin in dosage forms and spiked human plasma","authors":"Safwan Ashour","doi":"10.1016/j.cjac.2025.100561","DOIUrl":"10.1016/j.cjac.2025.100561","url":null,"abstract":"<div><div>A new kinetic technique to quantify azithromycin in dosage forms and plasma was interesting through the reaction of azithromycin dihydrate (AZT) with 1,2-naphthoquinone-4-sulphonate (NQS) in an alkaline medium. The formed stable product was followed by measuring the increased absorbance with time at 452 nm. Four kinetic procedures were applied for the determination of AZT, the initial rate and fixed time (at 20 min) methods are the most suitable for plotting the calibration graphs in the concentration ranges 1.50–30.00 and 1.50–33.00 μg/mL with detection limits of 0.023 and 0.018 μg/mL, respectively. The <em>E</em><sub>a</sub>, Δ<em>H</em><sup>‡</sup>, Δ<em>S</em><sup>‡</sup>, and Δ<em>G</em><sup>‡</sup> are evaluated for the reaction and found to be 8.177 kJ/mol, 5.742 kJ/mol, –198.34 J/K mole, and 64.846 kJ/mol, respectively. The suggested kinetic methods were applied to determine AZT in marketed formulations and spiked human plasma, and were found to be more sustainable, eco-friendly, efficient, and practicable than the reported BP method, by applying green and white tools; AES, AGREE, AGREEprep, GAPI, and RGB, making it a safer alternative to be considered.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 8","pages":"Article 100561"},"PeriodicalIF":1.2,"publicationDate":"2025-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144694361","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 : 2025-05-07DOI: 10.1016/j.cjac.2025.100554
Zhimin CHEN , Yunxiu JIANG , Mayijie CAO , Ye ZHOU , Xiaoli ZHU , Zhuolin JIA , Jie WU , Lingying YU , Changjiang HU
Background
Traditional Chinese medicine (TCM) syndrome, also known as ZHENG, represents a fundamental concept in TCM. It summarizes the pathological changes of a disease at specific stages of its development. Liver and kidney Yin deficiency syndrome (LKYDS), one of a pathologic and diagnostic pattern caused by the imbalance of Yin and Yang. Ligustri Lucidi Fructus (LLF) is the dried mature fruit of Ligustrum lucidum Ait. It has the effects of nourishing the liver and kidneys. To screen the active ingredients of LLF for treating liver and kidney yin deficiency based on network pharmacology and to explore their potential targets and mechanisms.
Methods
We obtained disease-related targets through GeneCards and DisGeNET databases, and utilized Venny 2.1.0 to obtain targets at the intersection of components and diseases. Protein-protein interaction (PPI) analysis and GO function and KEGG pathway enrichment analysis were performed on the potential targets with the help of STRING and DAVID databases, respectively. To clarify the biological process and pathway information, which were further visualized by using the microbiology platform. 120 male SD rats were randomly divided into a blank group, a model group, a raw product group, a processed product group, and a positive group for in vivo experiments. A liver and kidney yin deficiency model induced by levothyroxine sodium was established and continuously administered for 14 days. After the last administration, measure the thymus index, as well as the levels of ALT, AST, ALP, TP, ALB, CREA, UREA, and UA.
Results
LLF contains to 63 active components, 511 component targets, 1467 liver-related disease targets, 164 potential targets, 3571 kidney-related disease targets, 292 potential targets. GO functional enrichment involves negative regulation of protein phosphorylation, response to xenobiotic stimuli, apoptotic process, etc. KEGG signaling pathway involves lipids and atherosclerosis, PI3K-Akt signaling pathway and so on. Compared with the blank group, the model group rats showed weight loss, significant thymus atrophy, and a significant decrease in thymus index. The levels of ALT, AST, ALP, CREA, UREA, UA, TP and cGMP were significantly increased, while the levels of cAMP, ALB and cAMP/cGMP were significantly decreased. Compared with the model group, both the positive group and each treatment group showed an increase in thymus index, which significantly reduced the levels of ALT, AST, ALP, CREA, UREA, UA, TP and cGMP in the serum of rats, and significantly increased the levels of cAMP, ALB and cAMP/cGMP. Moreover, there were certain differences between the processed and raw products of LLF. Compared with the raw group, processed LLF showed better effects in ALT, ALB, UREA, TP, cAMP, cAMP/cGMP and other aspects.
Conclusions
The main active ingredients in LLF may participate in
中医证型（traditional Chinese medicine syndrome，简称ZHENG）是中医的一个基本概念。它概括了疾病在其发展的特定阶段的病理变化。肝肾阴虚证（LKYDS）是由阴阳失衡引起的一种病理诊断模式。女贞子（Ligustri Lucidi Fructus， LLF）是女贞子的干燥成熟果实。它有滋补肝肾的功效。以网络药理学为基础，筛选黄精治疗肝肾阴虚的有效成分，探讨其潜在靶点和作用机制。方法通过GeneCards和DisGeNET数据库获取疾病相关靶点，利用Venny 2.1.0软件获取组分与疾病交叉点的靶点。利用STRING和DAVID数据库分别对潜在靶点进行蛋白-蛋白相互作用（PPI）分析和GO功能和KEGG通路富集分析。利用微生物学平台进一步可视化生物过程和途径信息。将120只雄性SD大鼠随机分为空白组、模型组、原料组、加工产品组和阳性组进行体内实验。建立左甲状腺素钠所致肝肾阴虚模型，连续给药14 d。末次给药后测定胸腺指数、ALT、AST、ALP、TP、ALB、CREA、尿素、UA水平。结果sllf含有63个有效成分，511个成分靶点，1467个肝脏相关疾病靶点，164个潜在靶点，3571个肾脏相关疾病靶点，292个潜在靶点。氧化石墨烯功能富集涉及蛋白磷酸化的负调控、对外源刺激的反应、细胞凋亡过程等。KEGG信号通路涉及脂质与动脉粥样硬化、PI3K-Akt信号通路等。与空白组比较，模型组大鼠体重减轻，胸腺明显萎缩，胸腺指数明显下降。ALT、AST、ALP、CREA、尿素、UA、TP和cGMP水平显著升高，cAMP、ALB和cAMP/cGMP水平显著降低。与模型组比较，阳性组及各给药组大鼠胸腺指数升高，血清ALT、AST、ALP、CREA、尿素、UA、TP、cGMP水平显著降低，cAMP、ALB及cAMP/cGMP水平显著升高。此外，LLF的加工产品与原料产品之间也存在一定的差异。与生料组相比，经处理的LLF在ALT、ALB、尿素、TP、cAMP、cAMP/cGMP等方面均表现出更好的效果。结论LLF中的主要有效成分可能通过作用于AKT1、GAPDH、APP等核心靶点，参与炎症相关的信号通路和生物学功能，抑制炎症，减轻肝肾损伤，从而发挥保护肝肾阴虚的作用。
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Pub 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":"2025-05-06","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}
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