Pub Date : 2025-12-01DOI: 10.1016/j.cjac.2025.100657
Bo PENG , Xiangjin WANG , Jiayi HE , Lijiao WU , Juxiang LI , Wangjuejue ZHANG
Hypoxic pulmonary hypertension (HPH) is a serious circulatory disease caused mainly by long-term chronic hypoxia-induced vasoconstriction and remodelling of the pulmonary arteries, with high morbidity and poor prognosis. Despite our understanding of the pathophysiology and treatment of HPH, there are currently no effective targeted drugs for this disease. Maxing Xiongting mixture (MXXTM) is a commonly used herbal formula for the treatment of HPH. However, the specific components and molecular mechanisms of MXXTM for the treatment of HPH are unknown. The aim of this study was to explore the effects and potential mechanisms of MXXTM on HPH using network pharmacology, molecular docking and molecular dynamics (MD) simulations. The database search yielded 29 active compounds and 203 cross-targets, and identified quercetin, kaempferol, luteolin and isorhamnetin as key compounds. Protein-protein interaction (PPI) topology analysis identified AKT1, TNF, IL6, TP53, IL1B and PTGS2 as core targets. Enrichment analysis showed that the effects of MXXTM were mediated by inflammatory response, OS, vascular remodelling, apoptosis and value addition, and PI3K-Akt signalling pathway. In addition, molecular docking and MD simulations demonstrated good binding capacity between the compounds and the core targets. Among them, TP53-isorhamnetin had the lowest binding free energy (−94.341 kJ/mol). This study suggests that MXXTM may exert potential regulatory effects on HPH through a multi-component, multi-target, and multi-pathway approach. However, these conclusions require further validation through subsequent in vivo and in vitro studies.
{"title":"Exploring the mechanism of action of Maxing Xiongting mixture in the treatment of hypoxic pulmonary hypertension based on network pharmacology and molecular dynamics simulation","authors":"Bo PENG , Xiangjin WANG , Jiayi HE , Lijiao WU , Juxiang LI , Wangjuejue ZHANG","doi":"10.1016/j.cjac.2025.100657","DOIUrl":"10.1016/j.cjac.2025.100657","url":null,"abstract":"<div><div>Hypoxic pulmonary hypertension (HPH) is a serious circulatory disease caused mainly by long-term chronic hypoxia-induced vasoconstriction and remodelling of the pulmonary arteries, with high morbidity and poor prognosis. Despite our understanding of the pathophysiology and treatment of HPH, there are currently no effective targeted drugs for this disease. Maxing Xiongting mixture (MXXTM) is a commonly used herbal formula for the treatment of HPH. However, the specific components and molecular mechanisms of MXXTM for the treatment of HPH are unknown. The aim of this study was to explore the effects and potential mechanisms of MXXTM on HPH using network pharmacology, molecular docking and molecular dynamics (MD) simulations. The database search yielded 29 active compounds and 203 cross-targets, and identified quercetin, kaempferol, luteolin and isorhamnetin as key compounds. Protein-protein interaction (PPI) topology analysis identified AKT1, TNF, IL6, TP53, IL1B and PTGS2 as core targets. Enrichment analysis showed that the effects of MXXTM were mediated by inflammatory response, OS, vascular remodelling, apoptosis and value addition, and PI3K-Akt signalling pathway. In addition, molecular docking and MD simulations demonstrated good binding capacity between the compounds and the core targets. Among them, TP53-isorhamnetin had the lowest binding free energy (−94.341 kJ/mol). This study suggests that MXXTM may exert potential regulatory effects on HPH through a multi-component, multi-target, and multi-pathway approach. However, these conclusions require further validation through subsequent <em>in vivo</em> and <em>in vitro</em> studies.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 12","pages":"Article 100657"},"PeriodicalIF":1.3,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145690373","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 : 2025-12-01DOI: 10.1016/j.cjac.2025.100667
Yuankun CHAI , Xinran HAN , Na Li , Chunyu LI , Zhidong QIU , Junge LI , Ye QIU , Ailing JIA
We developed Maren-Zhizhu emulsion (MZE) according to the principle of “medicine and food come from the same source”. This study aimed to investigate the process factors affecting the stability of MZE using one-way and orthogonal tests, combined with the Box–Behnken response surface method. The molding process was optimized using the particle size, polydispersity index (PDI), potential, surface tension, and static delamination conditions as indicators. Based on human sensory and electronic tongue collection of MZE taste data, the optimal taste-masking process was screened by combining the fuzzy mathematical evaluation method and principal component analysis. The key quality attributes were screened as phospholipid volume percentages, 5 %; xanthan gum volume percentages, 2.4 %; oil-phase ratio volume percentages, 50 %; emulsification temperature 60 °C; homogenization three times; and pressure 400 bar. The flavor-masking agent volume percentages were 5 % crystalline fructose, 3.2 % fructose syrup, and 0.4 % chocolate. In this study, the molding and flavor-masking processes of MZE were investigated to provide research references for the study of the oral emulsion process of Chinese medicine and the development of health products based on homologous Chinese medicine as raw materials.
{"title":"Key quality attributes of Maren-Zhizhu emulsion molding based on fuzzy mathematical evaluation method and electronic tongue technology: An optimization study","authors":"Yuankun CHAI , Xinran HAN , Na Li , Chunyu LI , Zhidong QIU , Junge LI , Ye QIU , Ailing JIA","doi":"10.1016/j.cjac.2025.100667","DOIUrl":"10.1016/j.cjac.2025.100667","url":null,"abstract":"<div><div>We developed Maren-Zhizhu emulsion (MZE) according to the principle of “medicine and food come from the same source”. This study aimed to investigate the process factors affecting the stability of MZE using one-way and orthogonal tests, combined with the Box–Behnken response surface method. The molding process was optimized using the particle size, polydispersity index (PDI), potential, surface tension, and static delamination conditions as indicators. Based on human sensory and electronic tongue collection of MZE taste data, the optimal taste-masking process was screened by combining the fuzzy mathematical evaluation method and principal component analysis. The key quality attributes were screened as phospholipid volume percentages, 5 %; xanthan gum volume percentages, 2.4 %; oil-phase ratio volume percentages, 50 %; emulsification temperature 60 °C; homogenization three times; and pressure 400 bar. The flavor-masking agent volume percentages were 5 % crystalline fructose, 3.2 % fructose syrup, and 0.4 % chocolate. In this study, the molding and flavor-masking processes of MZE were investigated to provide research references for the study of the oral emulsion process of Chinese medicine and the development of health products based on homologous Chinese medicine as raw materials.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 12","pages":"Article 100667"},"PeriodicalIF":1.3,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145747709","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 : 2025-12-01DOI: 10.1016/j.cjac.2025.100654
Md. Jainal ABEDIN , Supat WANGWONGWATANA , Md. Nurul Huda BHUIYAN , Mohammad MONIRUZZAMAN , Quanyin TAN , Li LIANG
This study aimed to determine the potential contamination of nine heavy metals and their associated health risks in eight locations near informal e-waste recycling facilities in Chattogram City, Bangladesh. The heavy metals detected in indoor air particulate matter were found to contribute the least to the development of carcinogenic and non-carcinogenic risks to workers working in informal e-waste recycling facilities because the residues of the heavy metals detected were all below the maximum permissible levels established by the U.S. OSHA. In assessing the non-carcinogenic risks, it was found that all the heavy metals detected in different environmental media of surface soil, groundwater, and drinking water posed no probability for causing the risks of concern to the e-waste exposed workers as the target hazard quotient (THQi) and the total target hazard quotient (TTHQ) for ingestion and dermal contact of the heavy metals were below the USEPA recommended value of 1. The calculated carcinogenic risks showed that the sum of total target risk (TTRsum) for dermal contact of Cr, Pb, and Ni in groundwater were higher than the USEPA recommended value of 1 × 10–4. Also, Cr detected in groundwater was considered the major contributor of the carcinogenic risks to potentially exposed workers through dermal contact based on its calculated target risk (TRder = 1.09E-4). Proper disposal and management of e-waste should be practiced or enforced to mitigate adverse health risks caused by heavy metal exposure to workers, focusing on groundwater contamination by Cr as the most urgent concern in the informal e-waste recycling facilities.
{"title":"Health risk assessments of worker exposure to heavy metals in informal e-waste recycling communities in Chattogram City, Bangladesh","authors":"Md. Jainal ABEDIN , Supat WANGWONGWATANA , Md. Nurul Huda BHUIYAN , Mohammad MONIRUZZAMAN , Quanyin TAN , Li LIANG","doi":"10.1016/j.cjac.2025.100654","DOIUrl":"10.1016/j.cjac.2025.100654","url":null,"abstract":"<div><div>This study aimed to determine the potential contamination of nine heavy metals and their associated health risks in eight locations near informal e-waste recycling facilities in Chattogram City, Bangladesh. The heavy metals detected in indoor air particulate matter were found to contribute the least to the development of carcinogenic and non-carcinogenic risks to workers working in informal e-waste recycling facilities because the residues of the heavy metals detected were all below the maximum permissible levels established by the U.S. OSHA. In assessing the non-carcinogenic risks, it was found that all the heavy metals detected in different environmental media of surface soil, groundwater, and drinking water posed no probability for causing the risks of concern to the e-waste exposed workers as the target hazard quotient (<em>THQ<sub>i</sub></em>) and the total target hazard quotient (<em>TTHQ</em>) for ingestion and dermal contact of the heavy metals were below the USEPA recommended value of 1. The calculated carcinogenic risks showed that the sum of total target risk (<em>TTR<sub>sum</sub></em>) for dermal contact of Cr, Pb, and Ni in groundwater were higher than the USEPA recommended value of 1 × 10<sup>–4</sup>. Also, Cr detected in groundwater was considered the major contributor of the carcinogenic risks to potentially exposed workers through dermal contact based on its calculated target risk (<em>TR<sub>der</sub></em> = 1.09E-4). Proper disposal and management of e-waste should be practiced or enforced to mitigate adverse health risks caused by heavy metal exposure to workers, focusing on groundwater contamination by Cr as the most urgent concern in the informal e-waste recycling facilities.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 12","pages":"Article 100654"},"PeriodicalIF":1.3,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145747708","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 : 2025-11-21DOI: 10.1016/j.cjac.2025.100677
Rima Heider Al Omari , Ms.G. PadmaPriya , Al-Hasnaawei Shaker , Subhashree Ray , Kattela Chennakesavulu , Renu Sharma , Ashish Singh Chauhan , Nadia Sarhan
Halide perovskite quantum dots (PQDs) enable sensitive detection of bacterial and viral pathogens in clinical, food, and environmental samples. Key technical advances include dual-mode lateral-flow assays combining fluorescence and electrochemiluminescence for Salmonella detection in milk and juice, lead-free Cs₃Bi₂Br₉-based photoelectrochemical sensors offering sub-femtomolar miRNA sensitivity with extended serum stability, and machine-learning-assisted fluorescent arrays achieving complete discrimination of multiple bacteria in tap water. Major challenges remain aqueous-phase degradation, lead-related toxicity of CsPbBr₃ PQDs, and regulatory barriers to clinical use. Although surface passivation extends stability for weeks, Pb²⁺ release from lead-based compositions typically exceeds permitted levels for parenteral administration, whereas bismuth-based PQDs already meet current safety standards without additional coating. Further progress requires scalable lead-free formulations, robust long-term stability under physiological conditions, and standardized validation protocols. Integration with portable detection systems, nucleic-acid amplification techniques, and microfluidic platforms is essential for practical point-of-care implementation. This review article systematically covers the intersection of PQD material engineering and biosensing for viral and bacterial detection.
{"title":"Next-generation biosensing with perovskite quantum dots: From material engineering to rapid and multiplexed detection of infectious pathogens","authors":"Rima Heider Al Omari , Ms.G. PadmaPriya , Al-Hasnaawei Shaker , Subhashree Ray , Kattela Chennakesavulu , Renu Sharma , Ashish Singh Chauhan , Nadia Sarhan","doi":"10.1016/j.cjac.2025.100677","DOIUrl":"10.1016/j.cjac.2025.100677","url":null,"abstract":"<div><div>Halide perovskite quantum dots (PQDs) enable sensitive detection of bacterial and viral pathogens in clinical, food, and environmental samples. Key technical advances include dual-mode lateral-flow assays combining fluorescence and electrochemiluminescence for Salmonella detection in milk and juice, lead-free Cs₃Bi₂Br₉-based photoelectrochemical sensors offering sub-femtomolar miRNA sensitivity with extended serum stability, and machine-learning-assisted fluorescent arrays achieving complete discrimination of multiple bacteria in tap water. Major challenges remain aqueous-phase degradation, lead-related toxicity of CsPbBr₃ PQDs, and regulatory barriers to clinical use. Although surface passivation extends stability for weeks, Pb²⁺ release from lead-based compositions typically exceeds permitted levels for parenteral administration, whereas bismuth-based PQDs already meet current safety standards without additional coating. Further progress requires scalable lead-free formulations, robust long-term stability under physiological conditions, and standardized validation protocols. Integration with portable detection systems, nucleic-acid amplification techniques, and microfluidic platforms is essential for practical point-of-care implementation. This review article systematically covers the intersection of PQD material engineering and biosensing for viral and bacterial detection.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"54 1","pages":"Article 100677"},"PeriodicalIF":1.3,"publicationDate":"2025-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145705629","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}
A highly efficient microextraction method namely electromembrane extraction coupled online with high performance liquid chromatography (HPLC) apparatus is proposed for extremely selective and accurate measurement of tramadol drug in the human bio-fluid matrix. The method established utilizes a polypropylene sheet as a support for the liquid membrane (1-octanol, 15 µL), which is situated within a poly(methyl methacrylate) cell. 10 mL of donor solution (pH 13.0) is continuously circulated within the extraction cell; it is delineated from the acceptor medium (pH=1.0, 100 µL) through supported liquid membrane (SLM), facilitating selective extraction of target analyte from donor solution to acceptor solution through the membrane interface. This methodology is notably convenient and eco-friendly. It can easily be completely automated, and concurrently addressing all the sample pretreatment goals. This method utilizes an aqueous-phase extractant and enhances sample clean-up by blocking macromolecule extraction through the membrane. To attain the best optimal conditions, the factors influencing extraction efficiency of proposed method were investigated and optimized. Underneath ideal conditions, the proposed method provided an appropriate linearity in a span of 10–1000 ng mL–1 (R2 = 0.998), good limit of detection (3.0 ng mL–1), and remarkable extraction repeatability (RSD, 3.9 %). The applicability of the method was assessed through analyses of human urine and plasma fluids, and the results attained revealed the exceptional ability of method in the complicated matrices’ analysis.
提出了一种高效的微萃取方法，即电膜萃取与高效液相色谱（HPLC）在线耦合，用于人体生物液基质中曲马多药物的极选择性和精确测定。所建立的方法利用聚丙烯片作为液体膜（1-辛醇，15µL）的支撑，液体膜位于聚（甲基丙烯酸甲酯）细胞内。10 mL供体溶液（pH 13.0）在萃取池内连续循环；它从受体介质（pH=1.0, 100µL）通过支撑液膜（SLM）划定，便于通过膜界面从供体溶液选择性地提取目标分析物到受体溶液。这种方法非常方便和环保。它可以很容易地完全自动化，并同时处理所有样品预处理目标。该方法利用水相萃取剂，并通过阻断大分子通过膜的萃取来提高样品的清洁度。为获得最佳提取条件，对影响该方法提取效率的因素进行了研究和优化。在理想条件下，该方法在10 ~ 1000 ng mL-1范围内具有良好的线性关系（R2 = 0.998），良好的检出限（3.0 ng mL-1），具有良好的提取重复性（RSD为3.9 %）。通过对人体尿液和血浆的分析，对该方法的适用性进行了评估，结果显示了该方法在复杂基质分析中的卓越能力。
{"title":"Online-coupled electromembrane extraction and HPLC as a highly efficient, selective and clean microextraction technique for determination of ultra-trace levels of tramadol in biological fluids","authors":"Somayeh ARGHAVANI-BEYDOKHTI , Nematollah NOORI , Alireza ASGHARI , Hamidreza HAGHGOO QEZELJE , Fatemeh MEMARIAN , Mahesh Kumar SAH , Ahmad HOSSEINI-BANDEGHARAEI , Maryam RAJABI","doi":"10.1016/j.cjac.2025.100602","DOIUrl":"10.1016/j.cjac.2025.100602","url":null,"abstract":"<div><div>A highly efficient microextraction method namely electromembrane extraction coupled online with high performance liquid chromatography (HPLC) apparatus is proposed for extremely selective and accurate measurement of tramadol drug in the human bio-fluid matrix. The method established utilizes a polypropylene sheet as a support for the liquid membrane (1-octanol, 15 µL), which is situated within a poly(methyl methacrylate) cell. 10 mL of donor solution (pH 13.0) is continuously circulated within the extraction cell; it is delineated from the acceptor medium (pH=1.0, 100 µL) through supported liquid membrane (SLM), facilitating selective extraction of target analyte from donor solution to acceptor solution through the membrane interface. This methodology is notably convenient and eco-friendly. It can easily be completely automated, and concurrently addressing all the sample pretreatment goals. This method utilizes an aqueous-phase extractant and enhances sample clean-up by blocking macromolecule extraction through the membrane. To attain the best optimal conditions, the factors influencing extraction efficiency of proposed method were investigated and optimized. Underneath ideal conditions, the proposed method provided an appropriate linearity in a span of 10–1000 ng mL<sup>–</sup><sup>1</sup> (<em>R</em><sup>2</sup> = 0.998), good limit of detection (3.0 ng mL<sup>–</sup><sup>1</sup>), and remarkable extraction repeatability (RSD, 3.9 %). The applicability of the method was assessed through analyses of human urine and plasma fluids, and the results attained revealed the exceptional ability of method in the complicated matrices’ analysis.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 11","pages":"Article 100602"},"PeriodicalIF":1.3,"publicationDate":"2025-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145474294","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 : 2025-11-01DOI: 10.1016/j.cjac.2025.100648
Gao QIU, Minlian HUANG, Zuyu YE, Yanmei ZHONG, Jincheng ZHOU, Shu ZHANG, Chuqin YU
Aim of the study
Yankening Tablets (YKNT) had a potential therapeutic effect on enteritis, but its main active ingredients and possible mechanism of action were still unclear. The purpose of this study was to analyze the main chemical substances of YKNT, and to study its important components, targets, and pathways that played an anti-enteritis role.
Materials and methods
In this study, high performance liquid chromatography-quadrupole time-of-flight tandem mass spectrometry (HPLC-Q-TOF-MS/MS) was used to analyze the chemical constituents of YKNT, and the potential targets of YKNT active chemical components for treating enteritis were predicted through TCMSP. The protein interaction network of potential targets was constructed. Subsequently, Venn was used establish a common target for active compound targets and enteritis targets, and a protein-protein interaction (PPI) network was constructed. In addition, the Metascape database was used to perform gene ontology (GO) and kyoto encyclopedia of genes and genomes (KEGG) signaling pathway enrichment analysis on the selected core targets to obtain key targets and pathways. The cross-targets were verified by molecular docking and dynamics simulation.
Results
A total of 40 compounds were identified in YKNT, including various flavonoids and amino acids, and 123 active ingredients collected in TCMSP were crossed to obtain a total of 9 active ingredients. The molecular docking results indicated that the active chemical components of YKNT had high affinity for cross targets and could stably bind. The molecular dynamics simulation results indicated that Obacunone PIK3CA, Baicalein PRKACA, and Berlambine PIK3R1 had good binding ability, and the KEGG binding results suggested that YKNT might treat enteritis through the PI3K-Akt signaling pathway. Among them, HSP901 was a key target identified by YKNT through network pharmacology.
Conclusions
In summary, our study showed that YKNT treated enteritis by regulating HSP90AB1 and PI3K-Akt signaling pathways. It provided an important reference for identifying the chemical constituents of YKNT and its mechanism of action in the treatment of enteritis.
{"title":"Integrate HPLC-Q-TOF-MS/MS technology and bioinformatics methods to reveal the potential active ingredients and mechanism of action of Yankening Tablets in the treatment of enteritis","authors":"Gao QIU, Minlian HUANG, Zuyu YE, Yanmei ZHONG, Jincheng ZHOU, Shu ZHANG, Chuqin YU","doi":"10.1016/j.cjac.2025.100648","DOIUrl":"10.1016/j.cjac.2025.100648","url":null,"abstract":"<div><h3>Aim of the study</h3><div>Yankening Tablets (YKNT) had a potential therapeutic effect on enteritis, but its main active ingredients and possible mechanism of action were still unclear. The purpose of this study was to analyze the main chemical substances of YKNT, and to study its important components, targets, and pathways that played an anti-enteritis role.</div></div><div><h3>Materials and methods</h3><div>In this study, high performance liquid chromatography-quadrupole time-of-flight tandem mass spectrometry (HPLC-Q-TOF-MS/MS) was used to analyze the chemical constituents of YKNT, and the potential targets of YKNT active chemical components for treating enteritis were predicted through TCMSP. The protein interaction network of potential targets was constructed. Subsequently, Venn was used establish a common target for active compound targets and enteritis targets, and a protein-protein interaction (PPI) network was constructed. In addition, the Metascape database was used to perform gene ontology (GO) and kyoto encyclopedia of genes and genomes (KEGG) signaling pathway enrichment analysis on the selected core targets to obtain key targets and pathways. The cross-targets were verified by molecular docking and dynamics simulation.</div></div><div><h3>Results</h3><div>A total of 40 compounds were identified in YKNT, including various flavonoids and amino acids, and 123 active ingredients collected in TCMSP were crossed to obtain a total of 9 active ingredients. The molecular docking results indicated that the active chemical components of YKNT had high affinity for cross targets and could stably bind. The molecular dynamics simulation results indicated that Obacunone PIK3CA, Baicalein PRKACA, and Berlambine PIK3R1 had good binding ability, and the KEGG binding results suggested that YKNT might treat enteritis through the PI3K-Akt signaling pathway. Among them, HSP901 was a key target identified by YKNT through network pharmacology.</div></div><div><h3>Conclusions</h3><div>In summary, our study showed that YKNT treated enteritis by regulating HSP90AB1 and PI3K-Akt signaling pathways. It provided an important reference for identifying the chemical constituents of YKNT and its mechanism of action in the treatment of enteritis.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 11","pages":"Article 100648"},"PeriodicalIF":1.3,"publicationDate":"2025-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145425199","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}
An acid-free, simple and cost-effective laser induced breakdown spectroscopy (LIBS) analytical strategy was proposed to detect TiO2/ZnO content in sunscreens by a low-irradiance fiber laser (0.15 GW/cm2). Samples and standards, which were simply prepared by mixing pure TiO2/ZnO with different ratios, were incinerated and pressed into tablets and analyzed by normal calibration curve method and modified one-point multi-line calibration (OP-MLC) methods. Analytical performance of calibration curve linearity, limit of detection (LOD) and recovery rate (RR) was evaluated, and method validation was carried out by comparing detection results of commercial products with those from routine methods and calculating the detection precision (relative standard deviation) and accuracy (relative quantification error). By normal LIBS method, Calibration curve linearity generally reached the level of 0.99, and LOD and RR were evaluated to be 0.046 mg/g and 119.5 % for Ti and 0.473 mg/g and 115.0 % for Zn, which is sufficient in analyzing commercial sunscreen products. However, its precision (12.88 %) and accuracy (23.82 %) were relatively low, which was ascribed to the matrix effect derived from the difference of TiO2 concentration after examining the ablation spot, plasma temperature and electron density. To correct it, the modified OP-MLC method took the plasma parameters into calculation, which resulted in better RR (101.09 % for Ti and 97.30 % for Zn) and nearly two times of precision (7.77 %) and accuracy (11.16 %) improvement than normal LIBS method due to the application of multiple lines to resist the signal fluctuation of repetitive measurements. However, it may not be applicable when detecting analytes of low concentration due to the potential disappearance of low intensity lines. Therefore, the combination of these two methods is viable to perform successful determination of Ti/Zn contents in sunscreens.
{"title":"Simultaneous detection of Ti/Zn content in sunscreens using calcination-assisted fiber laser induced breakdown spectroscopy","authors":"Shudi ZHANG , Qingtian XIAO , Binbin XU , Fangfang CHEN , Gueyhorng WANG , Zhisen LIANG , Zhouyi XU","doi":"10.1016/j.cjac.2025.100598","DOIUrl":"10.1016/j.cjac.2025.100598","url":null,"abstract":"<div><div>An acid-free, simple and cost-effective laser induced breakdown spectroscopy (LIBS) analytical strategy was proposed to detect TiO<sub>2</sub>/ZnO content in sunscreens by a low-irradiance fiber laser (0.15 GW/cm<sup>2</sup>). Samples and standards, which were simply prepared by mixing pure TiO<sub>2</sub>/ZnO with different ratios, were incinerated and pressed into tablets and analyzed by normal calibration curve method and modified one-point multi-line calibration (OP-MLC) methods. Analytical performance of calibration curve linearity, limit of detection (LOD) and recovery rate (RR) was evaluated, and method validation was carried out by comparing detection results of commercial products with those from routine methods and calculating the detection precision (relative standard deviation) and accuracy (relative quantification error). By normal LIBS method, Calibration curve linearity generally reached the level of 0.99, and LOD and RR were evaluated to be 0.046 mg/g and 119.5 % for Ti and 0.473 mg/g and 115.0 % for Zn, which is sufficient in analyzing commercial sunscreen products. However, its precision (12.88 %) and accuracy (23.82 %) were relatively low, which was ascribed to the matrix effect derived from the difference of TiO<sub>2</sub> concentration after examining the ablation spot, plasma temperature and electron density. To correct it, the modified OP-MLC method took the plasma parameters into calculation, which resulted in better RR (101.09 % for Ti and 97.30 % for Zn) and nearly two times of precision (7.77 %) and accuracy (11.16 %) improvement than normal LIBS method due to the application of multiple lines to resist the signal fluctuation of repetitive measurements. However, it may not be applicable when detecting analytes of low concentration due to the potential disappearance of low intensity lines. Therefore, the combination of these two methods is viable to perform successful determination of Ti/Zn contents in sunscreens.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 11","pages":"Article 100598"},"PeriodicalIF":1.3,"publicationDate":"2025-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145425145","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}
Sulfasalazine is authorised for the management of long-term inflammatory conditions, including ulcerative colitis as well as juvenile and adult rheumatoid arthritis. Using high performance liquid chromatography analysis, one unknown impurity with a level greater than 0.2% was found in prototype batches of sulfasalazine during production. The intended impurity under investigation eluted at retention time of around 33 min and had a relative retention time value of 1.79. Preparative high performance liquid chromatogram was used to isolate this unknown impurity from the crude sulfasalazine. A thorough examination of the 1H-nuclear magnetic resonance spectroscopy (1H-NMR) and mass spectrometry (MS) data revealed the structure of the novel impurity. The management of new impurity creation and the potential molecular pathways leading to its formation were also examined. A new sulfasalazine impurity was characterized and toxicology prediction data was also obtained.
{"title":"Isolation and structural elucidation of an unknown novel impurity in sulfasalazine by high performance liquid chromatography coupled to mass spectroscopy and toxicology prediction","authors":"K. Krishna MOHAN , T.B. PATRUDU , Gowri Sankararao BURLE , Suresh SALAKOLUSU , Pericharla Venkata Narasimha RAJU , Sreekantha Babu JONNALAGADDA , Naresh Kumar KATARI","doi":"10.1016/j.cjac.2025.100601","DOIUrl":"10.1016/j.cjac.2025.100601","url":null,"abstract":"<div><div>Sulfasalazine is authorised for the management of long-term inflammatory conditions, including ulcerative colitis as well as juvenile and adult rheumatoid arthritis. Using high performance liquid chromatography analysis, one unknown impurity with a level greater than 0.2% was found in prototype batches of sulfasalazine during production. The intended impurity under investigation eluted at retention time of around 33 min and had a relative retention time value of 1.79. Preparative high performance liquid chromatogram was used to isolate this unknown impurity from the crude sulfasalazine. A thorough examination of the <sup>1</sup>H-nuclear magnetic resonance spectroscopy (<sup>1</sup>H-NMR) and mass spectrometry (MS) data revealed the structure of the novel impurity. The management of new impurity creation and the potential molecular pathways leading to its formation were also examined. A new sulfasalazine impurity was characterized and toxicology prediction data was also obtained.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 11","pages":"Article 100601"},"PeriodicalIF":1.3,"publicationDate":"2025-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145474292","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 : 2025-10-28DOI: 10.1016/j.cjac.2025.100666
Man ZHAO , Dandan HU , Rubing LI , Chen GONG , Xuegang ZHOU , Xiaoying LIU , Shukun TANG , Chenxi ZHOU , Yue HAO , Jialin FANG , Xu LIU , Haotian CHEN , Haisheng PENG , Na WANG , Wenyuan ZHANG
<div><h3>Background</h3><div><em>Chrysanthemum indicum</em> L., a herbaceous perennial plant in the Asteraceae family, has been found to possess anti-inflammatory and anticancer effects. Jiawei Juming Decoction (JWJM), composed of <em>Chrysanthemum indicum</em> L., <em>Senna tora</em> (L.) <em>Roxb., Forsythia suspensa</em> (Thunb.) Vahl, <em>Astragalus membranaceus</em> (Fisch.) Bunge, etc., has been utilized in the clinical for treating glioma in China. However, as an important medicinal material, the efficacy of <em>Chrysanthemum indicum</em> L. against glioma have not been reported. In this study, a multi-faceted research approach encompassing <em>in vitro</em> and <em>in vivo</em> experimentation, network pharmacology, and molecular docking was employed to elucidate the anti-glioma effects of <em>Chrysanthemum indicum</em> L. extract (CIE) and the changes in related target proteins within Pathways in cancer.</div></div><div><h3>Methods</h3><div>Active ingredients in CIE were identified using the TCMSP and ETCM databases. The GeneCards and DisGeNET databases were utilized to identify targets associated with glioma, followed by creating a Venn map to pinpoint common drug-disease targets. The STRING database was employed for analyzing protein-protein interaction (PPI) and screening key targets. Gene Ontology (GO) and the Kyoto Encyclopedia of Genes and Genomes (KEGG) were performed for the enrichment analyses. Cytoscape software was utilized to create a compound-target-pathway network aimed at discovering important active components and potential mechanisms. The binding strength between the key target and CIE’s active compounds was verified via molecular docking simulation. The predicted results were confirmed by cell experiments, and the influence of CIE on glioma cell proliferation, migration, apoptosis, as well as antitumor activity were further evaluated through <em>in vivo</em> and <em>in vitro</em> experiments.</div></div><div><h3>Results</h3><div>The CIE contains 23 active compounds and 130 major targets, identifying nine key targets: ESR1, SIRT1, HSP90AA1, PTGS2, RELA, AR, NOS3, DNMT1, and GSK3B. The effectiveness of CIE treatment is primarily focused on the Pathways in cancer, as highlighted by GO and KEGG enrichment analysis. It was confirmed through protein expression that Androgen receptor (AR) is essential for glioma progression. Molecular docking showed that kaempferol, naringenin and luteolin strongly bound to AR. The influence of CIE on the target protein was confirmed through <em>in vitro</em> experiments. It has been demonstrated that CIE has the capacity to inhibit the proliferation and migration of C6 cells, whilst concomitantly inducing an increased rate of cell apoptosis. Experiments with animals revealed that CIE could initiate apoptosis in glioma cells and possessed anti-tumor properties.</div></div><div><h3>Conclusion</h3><div>By influencing the relevant target protein (AR), the proliferation of C6 cells could be reduce
背景菊花（chrysanthemum indicum L.）是菊科多年生草本植物，具有抗炎和抗癌作用。加味菊明汤，由菊花、番泻草组成。Roxb。连翘（连翘）Vahl，黄芪（鱼类）在中国，Bunge等已被用于临床治疗胶质瘤。然而，作为一种重要的药材，菊花对胶质瘤的治疗效果尚未见报道。本研究采用体外、体内实验、网络药理学、分子对接等多方位研究方法，探讨菊花提取物（Chrysanthemum indicum L. extract， CIE）的抗胶质瘤作用及相关靶蛋白在肿瘤通路中的变化。方法采用TCMSP数据库和ETCM数据库对中药复方黄芪中的有效成分进行鉴定。利用GeneCards和DisGeNET数据库识别与神经胶质瘤相关的靶标，随后创建Venn图以确定常见的药物疾病靶标。利用STRING数据库分析蛋白-蛋白相互作用（PPI），筛选关键靶点。利用基因本体（GO）和京都基因与基因组百科全书（KEGG）进行富集分析。利用Cytoscape软件创建化合物-靶标-通路网络，旨在发现重要的活性成分和潜在的机制。通过分子对接模拟验证了关键靶点与CIE活性化合物的结合强度。通过细胞实验验证了预测结果，并通过体内和体外实验进一步评价了CIE对胶质瘤细胞增殖、迁移、凋亡及抗肿瘤活性的影响。结果CIE共含有23个活性化合物和130个主要靶点，鉴定出9个关键靶点：ESR1、SIRT1、HSP90AA1、PTGS2、RELA、AR、NOS3、DNMT1和GSK3B。正如GO和KEGG富集分析所强调的那样，CIE治疗的有效性主要集中在癌症的途径上。通过蛋白表达证实雄激素受体（AR）在胶质瘤进展中起重要作用。分子对接表明山奈酚、柚皮素和木犀草素与AR结合较强。CIE对靶蛋白的影响通过体外实验得到证实。已经证明，CIE具有抑制C6细胞增殖和迁移的能力，同时诱导细胞凋亡率增加。动物实验表明，CIE能促进胶质瘤细胞凋亡，具有抗肿瘤作用。结论CIE可通过影响相关靶蛋白（AR）抑制C6细胞增殖，促进C6细胞凋亡。本研究为CIE的临床应用和商业进展提供了强有力的证据基础。
{"title":"Integrated network pharmacology, molecular docking, and experiments in vivo and in vitro to explore the efficacy and potential mechanism of Chrysanthemum indicum L. extract against glioma","authors":"Man ZHAO , Dandan HU , Rubing LI , Chen GONG , Xuegang ZHOU , Xiaoying LIU , Shukun TANG , Chenxi ZHOU , Yue HAO , Jialin FANG , Xu LIU , Haotian CHEN , Haisheng PENG , Na WANG , Wenyuan ZHANG","doi":"10.1016/j.cjac.2025.100666","DOIUrl":"10.1016/j.cjac.2025.100666","url":null,"abstract":"<div><h3>Background</h3><div><em>Chrysanthemum indicum</em> L., a herbaceous perennial plant in the Asteraceae family, has been found to possess anti-inflammatory and anticancer effects. Jiawei Juming Decoction (JWJM), composed of <em>Chrysanthemum indicum</em> L., <em>Senna tora</em> (L.) <em>Roxb., Forsythia suspensa</em> (Thunb.) Vahl, <em>Astragalus membranaceus</em> (Fisch.) Bunge, etc., has been utilized in the clinical for treating glioma in China. However, as an important medicinal material, the efficacy of <em>Chrysanthemum indicum</em> L. against glioma have not been reported. In this study, a multi-faceted research approach encompassing <em>in vitro</em> and <em>in vivo</em> experimentation, network pharmacology, and molecular docking was employed to elucidate the anti-glioma effects of <em>Chrysanthemum indicum</em> L. extract (CIE) and the changes in related target proteins within Pathways in cancer.</div></div><div><h3>Methods</h3><div>Active ingredients in CIE were identified using the TCMSP and ETCM databases. The GeneCards and DisGeNET databases were utilized to identify targets associated with glioma, followed by creating a Venn map to pinpoint common drug-disease targets. The STRING database was employed for analyzing protein-protein interaction (PPI) and screening key targets. Gene Ontology (GO) and the Kyoto Encyclopedia of Genes and Genomes (KEGG) were performed for the enrichment analyses. Cytoscape software was utilized to create a compound-target-pathway network aimed at discovering important active components and potential mechanisms. The binding strength between the key target and CIE’s active compounds was verified via molecular docking simulation. The predicted results were confirmed by cell experiments, and the influence of CIE on glioma cell proliferation, migration, apoptosis, as well as antitumor activity were further evaluated through <em>in vivo</em> and <em>in vitro</em> experiments.</div></div><div><h3>Results</h3><div>The CIE contains 23 active compounds and 130 major targets, identifying nine key targets: ESR1, SIRT1, HSP90AA1, PTGS2, RELA, AR, NOS3, DNMT1, and GSK3B. The effectiveness of CIE treatment is primarily focused on the Pathways in cancer, as highlighted by GO and KEGG enrichment analysis. It was confirmed through protein expression that Androgen receptor (AR) is essential for glioma progression. Molecular docking showed that kaempferol, naringenin and luteolin strongly bound to AR. The influence of CIE on the target protein was confirmed through <em>in vitro</em> experiments. It has been demonstrated that CIE has the capacity to inhibit the proliferation and migration of C6 cells, whilst concomitantly inducing an increased rate of cell apoptosis. Experiments with animals revealed that CIE could initiate apoptosis in glioma cells and possessed anti-tumor properties.</div></div><div><h3>Conclusion</h3><div>By influencing the relevant target protein (AR), the proliferation of C6 cells could be reduce","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"54 2","pages":"Article 100666"},"PeriodicalIF":1.3,"publicationDate":"2025-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145973174","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 : 2025-10-03DOI: 10.1016/j.cjac.2025.100647
Yixian HE , Jing SUN , Yixuan XIE , Yifan LU , Wei WEI , Hao CHEN , Xiqiao ZHOU
Obesity has emerged as a global public health crisis, with its prevalence escalating at an alarming rate. While genetic and lifestyle factors are well-established contributors, emerging evidence implicates environmental exposures, particularly endocrine-disrupting chemicals (EDCs), in the pathogenesis of obesity. Among these, perfluorooctanesulfonic acid (PFOS), a persistent organic pollutant, has garnered significant attention due to its ubiquitous presence in the environment and bio-accumulative properties. This study employs network toxicology to investigate the molecular mechanisms underlying obesity associated with EDCs using PFOS exposure as a case study. Through an integrative analysis of the CHEMBL, STITCH, GeneCards, and OMIM databases, we identified 92 overlapping molecular targets associated with both PFOS exposure and obesity. Subsequent rigorous screening using the STRING platform and Cytoscape software revealed 10 core targets, including FASN, SCD, ACSL1, CD36, and FABP1. Functional enrichment analysis via Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway assessments demonstrated that these core targets are predominantly involved in the PPAR signaling pathway, metabolic pathways, fatty acid metabolism, biosynthesis of unsaturated fatty acids, fat digestion and absorption, GABAergic synapse, and lysosomal activity. Molecular docking simulations performed with AutoDock software further validated stable binding interactions between PFOS and these key targets. By elucidating these mechanistic insights, our study offers a theoretical foundation for understanding the role of PFOS in obesity pathogenesis. These findings not only enhance our comprehension of the molecular underpinnings of EDC-induced obesity but also pave the way for the development of early intervention strategies, improved health risk assessments, and targeted therapeutic approaches.
{"title":"Elucidating the molecular mechanisms of PFOS-induced obesity using network toxicology and molecular docking","authors":"Yixian HE , Jing SUN , Yixuan XIE , Yifan LU , Wei WEI , Hao CHEN , Xiqiao ZHOU","doi":"10.1016/j.cjac.2025.100647","DOIUrl":"10.1016/j.cjac.2025.100647","url":null,"abstract":"<div><div>Obesity has emerged as a global public health crisis, with its prevalence escalating at an alarming rate. While genetic and lifestyle factors are well-established contributors, emerging evidence implicates environmental exposures, particularly endocrine-disrupting chemicals (EDCs), in the pathogenesis of obesity. Among these, perfluorooctanesulfonic acid (PFOS), a persistent organic pollutant, has garnered significant attention due to its ubiquitous presence in the environment and bio-accumulative properties. This study employs network toxicology to investigate the molecular mechanisms underlying obesity associated with EDCs using PFOS exposure as a case study. Through an integrative analysis of the CHEMBL, STITCH, GeneCards, and OMIM databases, we identified 92 overlapping molecular targets associated with both PFOS exposure and obesity. Subsequent rigorous screening using the STRING platform and Cytoscape software revealed 10 core targets, including FASN, SCD, ACSL1, CD36, and FABP1. Functional enrichment analysis via Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway assessments demonstrated that these core targets are predominantly involved in the PPAR signaling pathway, metabolic pathways, fatty acid metabolism, biosynthesis of unsaturated fatty acids, fat digestion and absorption, GABAergic synapse, and lysosomal activity. Molecular docking simulations performed with AutoDock software further validated stable binding interactions between PFOS and these key targets. By elucidating these mechanistic insights, our study offers a theoretical foundation for understanding the role of PFOS in obesity pathogenesis. These findings not only enhance our comprehension of the molecular underpinnings of EDC-induced obesity but also pave the way for the development of early intervention strategies, improved health risk assessments, and targeted therapeutic approaches.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"54 3","pages":"Article 100647"},"PeriodicalIF":1.3,"publicationDate":"2025-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146116552","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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