Pub Date : 2026-02-01Epub Date: 2025-09-20DOI: 10.1016/j.cjac.2025.100637
Xun YUAN , Raed H.C. ALFILH , Farag M.A. ALTALBAWY , Suranjana V. MAYANI , Anupam YADAV , Subbulakshmi GANESAN , Mayank KUNDLAS , Aseel SMERAT , Subhashree RAY , Aashna SINHA , Ahmad ABUMALEK , Mukhlisa SOLIYEVA
The density of methyl diethanolamine (MDEA), governed by temperature and pressure, plays a crucial role in optimizing chemical engineering processes, demanding precise predictive models. This research utilizes a gradient boosting decision tree (GBDT) framework, enhanced by four advanced optimization techniques: batch Bayesian optimization (BBO), evolution strategies (ES), Bayesian probability improvement (BPI), and Gaussian processes optimization (GPO). The algorithm is developed utilizing a dataset of 160 experimental samples, with 90% designated for training and 10% for testing, employing temperature and pressure as input parameters to estimate MDEA density. To counter overfitting, k-fold cross-validation is implemented throughout training procedure. The effectiveness of every optimization method is evaluated through computational runtime and performance indicators, including R-squared (R²), mean squared error (MSE), and average absolute relative error (AARE%). Correlation analysis indicates a significant negative relationship between temperature and MDEA density (correlation coefficient: –0.71), while pressure shows a moderate positive association (0.56). Among the optimization strategies, GBDT-BBO yields the highest precision, with an R² of 0.996223 for the training set and 0.982056 for the test set, outperforming other methods. In terms of computational efficiency, GPO proves the fastest, requiring 147.9 seconds, while BBO is the slowest at 199.5 seconds. Sensitivity analysis highlights the effect of every input variable on MDEA density, demonstrating the robustness of data-driven approaches in tackling complex systems. These models provide dependable tools for predicting MDEA density, minimizing requirement for expensive, time-intensive, and labor-heavy experimental methods.
{"title":"Hybrids models to predict density of methyl diethanolamine","authors":"Xun YUAN , Raed H.C. ALFILH , Farag M.A. ALTALBAWY , Suranjana V. MAYANI , Anupam YADAV , Subbulakshmi GANESAN , Mayank KUNDLAS , Aseel SMERAT , Subhashree RAY , Aashna SINHA , Ahmad ABUMALEK , Mukhlisa SOLIYEVA","doi":"10.1016/j.cjac.2025.100637","DOIUrl":"10.1016/j.cjac.2025.100637","url":null,"abstract":"<div><div>The density of methyl diethanolamine (MDEA), governed by temperature and pressure, plays a crucial role in optimizing chemical engineering processes, demanding precise predictive models. This research utilizes a gradient boosting decision tree (GBDT) framework, enhanced by four advanced optimization techniques: batch Bayesian optimization (BBO), evolution strategies (ES), Bayesian probability improvement (BPI), and Gaussian processes optimization (GPO). The algorithm is developed utilizing a dataset of 160 experimental samples, with 90% designated for training and 10% for testing, employing temperature and pressure as input parameters to estimate MDEA density. To counter overfitting, k-fold cross-validation is implemented throughout training procedure. The effectiveness of every optimization method is evaluated through computational runtime and performance indicators, including <em>R</em>-squared (<em>R</em>²), mean squared error (MSE), and average absolute relative error (AARE%). Correlation analysis indicates a significant negative relationship between temperature and MDEA density (correlation coefficient: –0.71), while pressure shows a moderate positive association (0.56). Among the optimization strategies, GBDT-BBO yields the highest precision, with an <em>R</em>² of 0.996223 for the training set and 0.982056 for the test set, outperforming other methods. In terms of computational efficiency, GPO proves the fastest, requiring 147.9 seconds, while BBO is the slowest at 199.5 seconds. Sensitivity analysis highlights the effect of every input variable on MDEA density, demonstrating the robustness of data-driven approaches in tackling complex systems. These models provide dependable tools for predicting MDEA density, minimizing requirement for expensive, time-intensive, and labor-heavy experimental methods.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"54 2","pages":"Article 100637"},"PeriodicalIF":1.3,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146073764","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}
The chemosensor 1,5-bis(2-acetylpyrrole)thiocarbohydrazone was investigated as a dual-mode optical chemosensor for fluoride ions in DMSO. Upon addition of fluoride, the chemosensor solution showed a distinct color change from colorless to yellow, accompanied by significant fluorescence quenching. Ultraviolet-visible (UV–vis) and fluorescence titration experiments confirmed a 1:2 chemosensor-to-fluoride binding stoichiometry, supported by Job’s plot and Benesi–Hildebrand analysis, with association constants in the range of 10³–10⁴ (mol L–1). Density functional theory (DFT) calculations provided further insight into the binding mechanism, revealing strong hydrogen bonding or partial deprotonation at NH sites and a decrease in the HOMO–LUMO energy gap, consistent with an intramolecular charge-transfer process. The chemosensor displayed high selectivity toward fluoride over other common anions such as Cl⁻, Br⁻, I⁻, ClO4⁻, H2PO4⁻ and AcO⁻. Importantly, the sensor also retained a measurable response in DMSO:H₂O mixtures, indicating that fluoride recognition remains effective even in aqueous environments. Together, these findings establish 1,5-bis(2-acetylpyrrole)thiocarbohydrazone as an effective and selective dual-mode chemosensor for fluoride detection, with a low detection limit of 3.2 µmol L–1 and strong anti-interference performance, demonstrating its potential utility in practical applications.
{"title":"Fluoride-selective sensing by thiocarbohydrazone derivative: Combined spectroscopic and computational investigation","authors":"Sarathi NATARAJAN , Ashok Kumar Saravana LOGANATHAN , Saravana Kumar MOORTHY , Satheesh Kumar NAGARAJ , Rajalakshmi RAMARAJAN","doi":"10.1016/j.cjac.2025.100629","DOIUrl":"10.1016/j.cjac.2025.100629","url":null,"abstract":"<div><div>The chemosensor 1,5-bis(2-acetylpyrrole)thiocarbohydrazone was investigated as a dual-mode optical chemosensor for fluoride ions in DMSO. Upon addition of fluoride, the chemosensor solution showed a distinct color change from colorless to yellow, accompanied by significant fluorescence quenching. Ultraviolet-visible (UV–vis) and fluorescence titration experiments confirmed a 1:2 chemosensor-to-fluoride binding stoichiometry, supported by Job’s plot and Benesi–Hildebrand analysis, with association constants in the range of 10³–10⁴ (mol L<sup>–1</sup>). Density functional theory (DFT) calculations provided further insight into the binding mechanism, revealing strong hydrogen bonding or partial deprotonation at NH sites and a decrease in the HOMO–LUMO energy gap, consistent with an intramolecular charge-transfer process. The chemosensor displayed high selectivity toward fluoride over other common anions such as Cl⁻, Br⁻, I⁻, ClO<sub>4</sub>⁻, H<sub>2</sub>PO<sub>4</sub>⁻ and AcO⁻. Importantly, the sensor also retained a measurable response in DMSO:H₂O mixtures, indicating that fluoride recognition remains effective even in aqueous environments. Together, these findings establish 1,5-bis(2-acetylpyrrole)thiocarbohydrazone as an effective and selective dual-mode chemosensor for fluoride detection, with a low detection limit of 3.2 µmol L<sup>–1</sup> and strong anti-interference performance, demonstrating its potential utility in practical applications.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"54 2","pages":"Article 100629"},"PeriodicalIF":1.3,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146034369","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 : 2026-02-01Epub Date: 2025-09-11DOI: 10.1016/j.cjac.2025.100628
Chala Mellese , Birhanu Mekassa , Lemessa B. Merga , Bayissa Leta Danno
Prolonged exposure to sandstone dust from quarry sites has been associated with adverse health hazards. This study was aimed to evaluate the geochemistry (major oxides and trace heavy metal(loid)s) of Ambo sandstone, and human health risks of heavy metals due to exposure to the sandstone dust from main quarry sites of West Shewa, Ethiopia. Lithium metaborate fusion-FAAS and wet acid digestion-ICP-OES were used for major oxides and heavy metal(loid)s determination, respectively. The mean concentration of major oxides in the sandstones was in decreasing order of: SiO2 > Al2O3 > Na2O > Fe2O3 > K2O > CaO > MgO > MnO. Geochemical results of Ambo sandstones indicated that they are mineralogically immature and classified into Greywacke. The mean levels of heavy metal(loid)s in Ambo sandstone were ranged 10.37‒28.20, 9.37‒19.07, 1.71‒8.15, 12.20‒15.28, 5.89‒15.38 and 100.35‒138.92 in mg/kg for Pb, Zn, Cd, Cu, Ni and Cr, respectively. Hazard quotient and hazard index were < 1, signifying no non-carcinogenic health risks due to exposure to Ambo sandstone dusts. The cancer risk values for the individual metal(loid)s (Cd, Ni, Cr, Pb and As) is within the tolerable range or insignificant (ILCR 1.0 × 10–4). However, total cancer risks resulting from exposure to multiple elements exceeded the acceptable threshold value of cancer risk (2.1 × 10–4 (Senkelle) and 1.05 × 10–4 (Aleltu)), demonstrating possible carcinogenic risk to the exposed workforces. Carcinogenic risk result revealed that Cr contributed the most significant risk with ingestion route as the primary exposure pathway. The finding signifies the requirement of strict regulatory control by all stakeholders to mitigate the carcinogenic health risks. It also highlights the need for awareness creation of the potential dangers due to prolonged exposure to the sandstone dust. Continuous surveillance and research on metal(loid)s accumulation in sandstone dust, agricultural soil and vegetables near quarry sites are vital to safeguard public health.
{"title":"Evaluation of geochemical composition and heavy metals related occupational health risks of Ambo sandstone quarry sites, West Shewa of Ethiopia","authors":"Chala Mellese , Birhanu Mekassa , Lemessa B. Merga , Bayissa Leta Danno","doi":"10.1016/j.cjac.2025.100628","DOIUrl":"10.1016/j.cjac.2025.100628","url":null,"abstract":"<div><div>Prolonged exposure to sandstone dust from quarry sites has been associated with adverse health hazards. This study was aimed to evaluate the geochemistry (major oxides and trace heavy metal(loid)s) of Ambo sandstone, and human health risks of heavy metals due to exposure to the sandstone dust from main quarry sites of West Shewa, Ethiopia. Lithium metaborate fusion-FAAS and wet acid digestion-ICP-OES were used for major oxides and heavy metal(loid)s determination, respectively. The mean concentration of major oxides in the sandstones was in decreasing order of: SiO<sub>2</sub> > Al<sub>2</sub>O<sub>3</sub> > Na<sub>2</sub>O > Fe<sub>2</sub>O<sub>3</sub> > K<sub>2</sub>O > CaO > MgO > MnO. Geochemical results of Ambo sandstones indicated that they are mineralogically immature and classified into Greywacke. The mean levels of heavy metal(loid)s in Ambo sandstone were ranged 10.37‒28.20, 9.37‒19.07, 1.71‒8.15, 12.20‒15.28, 5.89‒15.38 and 100.35‒138.92 in mg/kg for Pb, Zn, Cd, Cu, Ni and Cr, respectively. Hazard quotient and hazard index were < 1, signifying no non-carcinogenic health risks due to exposure to Ambo sandstone dusts. The cancer risk values for the individual metal(loid)s (Cd, Ni, Cr, Pb and As) is within the tolerable range or insignificant (ILCR <span><math><mo>≤</mo></math></span> 1.0 × 10<sup>–4</sup>). However, total cancer risks resulting from exposure to multiple elements exceeded the acceptable threshold value of cancer risk (2.1 × 10<sup>–4</sup> (Senkelle) and 1.05 × 10<sup>–4</sup> (Aleltu)), demonstrating possible carcinogenic risk to the exposed workforces. Carcinogenic risk result revealed that Cr contributed the most significant risk with ingestion route as the primary exposure pathway. The finding signifies the requirement of strict regulatory control by all stakeholders to mitigate the carcinogenic health risks. It also highlights the need for awareness creation of the potential dangers due to prolonged exposure to the sandstone dust. Continuous surveillance and research on metal(loid)s accumulation in sandstone dust, agricultural soil and vegetables near quarry sites are vital to safeguard public health.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"54 2","pages":"Article 100628"},"PeriodicalIF":1.3,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146034372","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 : 2026-02-01Epub Date: 2025-09-14DOI: 10.1016/j.cjac.2025.100631
Peng KONG, Liang HAO, Ming GAO, Wu-Han DONG, Qi-Rong ZUO
In water electrolysis, achieving smaller bubble detachment diameters and shorter detachment times could enhances the efficiency of the electrolysis process. This study investigates the impact of H2SO4 and HNO3 electrolytes on the detachment of both oxygen and hydrogen bubbles from a platinum microelectrode with a diameter of 50 μm, using high-speed photography and electrochemical measurements. The experiments show that oxygen bubbles exhibit shorter lifetimes and smaller detachment diameters than hydrogen bubbles in 1 mol/L H₂SO₄ electrolytes. Conversely, in 1 mol/L HNO₃ electrolytes, hydrogen bubbles have shorter lifetimes and smaller detachment diameters than oxygen bubbles. The results indicate that Marangoni convection plays a critical role in the detachment of bubbles. These insights provide a new approach to accelerating bubble detachment from electrode surfaces during electrochemical bubble formation.
{"title":"Impact of H₂SO₄ and HNO₃ electrolytes on the bubble evolution on a platinum microelectrode in water electrolysis","authors":"Peng KONG, Liang HAO, Ming GAO, Wu-Han DONG, Qi-Rong ZUO","doi":"10.1016/j.cjac.2025.100631","DOIUrl":"10.1016/j.cjac.2025.100631","url":null,"abstract":"<div><div>In water electrolysis, achieving smaller bubble detachment diameters and shorter detachment times could enhances the efficiency of the electrolysis process. This study investigates the impact of H<sub>2</sub>SO<sub>4</sub> and HNO<sub>3</sub> electrolytes on the detachment of both oxygen and hydrogen bubbles from a platinum microelectrode with a diameter of 50 μm, using high-speed photography and electrochemical measurements. The experiments show that oxygen bubbles exhibit shorter lifetimes and smaller detachment diameters than hydrogen bubbles in 1 mol/L H₂SO₄ electrolytes. Conversely, in 1 mol/L HNO₃ electrolytes, hydrogen bubbles have shorter lifetimes and smaller detachment diameters than oxygen bubbles. The results indicate that Marangoni convection plays a critical role in the detachment of bubbles. These insights provide a new approach to accelerating bubble detachment from electrode surfaces during electrochemical bubble formation.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"54 2","pages":"Article 100631"},"PeriodicalIF":1.3,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146034371","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 : 2026-02-01Epub Date: 2025-09-20DOI: 10.1016/j.cjac.2025.100636
Shabnam DAN , Amit CHATTREE , Jishnu NASKAR , Suantak KAMSONLIAN
Superparamagnetic nanocomposites based on poly(methyl methacrylate) (PMMA) and polyethylene glycol (PEG), functionalized on manganese ferrite (MnFe2O4), were synthesized via a facile chemical co-precipitation method to develop an efficient analytical platform for dye adsorption in aqueous systems. The synthesized PMMA-PEG-MF nanoparticles were systematically characterized using particle size analysis (PSA), Fourier-transform infrared spectroscopy (FT-IR), X-ray diffraction (XRD), transmission and scanning electron microscopy (TEM, SEM), energy-dispersive X-ray spectroscopy (EDX), thermogravimetric analysis (TGA), and vibrating sample magnetometry (VSM) to confirm their morphology, crystallinity, thermal stability, and magnetic behaviour. The nanocomposites exhibited a plate-like morphology with an average particle size of ∼70 nm and retained superparamagnetic properties suitable for facile separation. Analytical evaluation of dye removal efficiency of methylene blue (MB) revealed a maximum adsorption efficiency of 77% for PMMA-PEG-MF NPs and 93% for bare MnFe2O4 NPs. These results demonstrate the potential of the PMMA-PEG-MF system as an analytical tool for quantitative assessment and remediation of dye contaminants in water, contributing to environmentally focused analytical methodologies.
{"title":"Polymer blend functionalization of MnFe₂O₄ nanoparticles: magnetic, structural and photocatalytic impacts","authors":"Shabnam DAN , Amit CHATTREE , Jishnu NASKAR , Suantak KAMSONLIAN","doi":"10.1016/j.cjac.2025.100636","DOIUrl":"10.1016/j.cjac.2025.100636","url":null,"abstract":"<div><div>Superparamagnetic nanocomposites based on poly(methyl methacrylate) (PMMA) and polyethylene glycol (PEG), functionalized on manganese ferrite (MnFe<sub>2</sub>O<sub>4</sub>), were synthesized via a facile chemical co-precipitation method to develop an efficient analytical platform for dye adsorption in aqueous systems. The synthesized PMMA-PEG-MF nanoparticles were systematically characterized using particle size analysis (PSA), Fourier-transform infrared spectroscopy (FT-IR), X-ray diffraction (XRD), transmission and scanning electron microscopy (TEM, SEM), energy-dispersive X-ray spectroscopy (EDX), thermogravimetric analysis (TGA), and vibrating sample magnetometry (VSM) to confirm their morphology, crystallinity, thermal stability, and magnetic behaviour. The nanocomposites exhibited a plate-like morphology with an average particle size of ∼70 nm and retained superparamagnetic properties suitable for facile separation. Analytical evaluation of dye removal efficiency of methylene blue (MB) revealed a maximum adsorption efficiency of 77% for PMMA-PEG-MF NPs and 93% for bare MnFe<sub>2</sub>O<sub>4</sub> NPs. These results demonstrate the potential of the PMMA-PEG-MF system as an analytical tool for quantitative assessment and remediation of dye contaminants in water, contributing to environmentally focused analytical methodologies.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"54 2","pages":"Article 100636"},"PeriodicalIF":1.3,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146073580","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}
Metabolic associated fatty liver disease (MAFLD), characterized by hepatic steatosis and metabolic dysregulation, is the most prevalent chronic liver disease worldwide, yet effective therapeutic strategies remain limited due to its complex pathogenesis. Astragaloside IV (AST IV), a bioactive saponin derived from Astragalus membranaceus, has demonstrated hypoglycemic, lipid-modulating, antioxidative, and hepatoprotective properties—though its specific mechanisms against MAFLD are not fully elucidated. In this study, we established high-fat diet-induced mouse and free fatty acid-induced HepG2 cell models of MAFLD to evaluate the efficacy of AST IV. Serum biochemical analyses revealed that AST IV significantly improved glucolipid metabolism and reduced hepatic injury. Combining network pharmacology prediction with experimental validation, we identified ferroptosis as a key pathway targeted by AST IV. Specifically, AST IV upregulates SLC7A11 and GPX4 expression while downregulating ACSL4, thereby inhibiting ferroptosis. Molecular docking further confirmed strong binding affinities between AST IV and these core proteins. In conclusion, our findings demonstrate that AST IV alleviates MAFLD by suppressing ferroptosis, highlighting its potential as a novel phytochemical candidate for MAFLD intervention.
{"title":"Astragaloside IV alleviates metabolic associated fatty liver disease by regulating ferroptosis via the SLC7A11/GPX4 pathway","authors":"Sitong CHEN , Hanying XU , Zipei ZHANG , Xiaonan LI , Xiaolei TANG , Dashi YING","doi":"10.1016/j.cjac.2025.100625","DOIUrl":"10.1016/j.cjac.2025.100625","url":null,"abstract":"<div><div>Metabolic associated fatty liver disease (MAFLD), characterized by hepatic steatosis and metabolic dysregulation, is the most prevalent chronic liver disease worldwide, yet effective therapeutic strategies remain limited due to its complex pathogenesis. Astragaloside IV (AST IV), a bioactive saponin derived from Astragalus membranaceus, has demonstrated hypoglycemic, lipid-modulating, antioxidative, and hepatoprotective properties—though its specific mechanisms against MAFLD are not fully elucidated. In this study, we established high-fat diet-induced mouse and free fatty acid-induced HepG2 cell models of MAFLD to evaluate the efficacy of AST IV. Serum biochemical analyses revealed that AST IV significantly improved glucolipid metabolism and reduced hepatic injury. Combining network pharmacology prediction with experimental validation, we identified ferroptosis as a key pathway targeted by AST IV. Specifically, AST IV upregulates SLC7A11 and GPX4 expression while downregulating ACSL4, thereby inhibiting ferroptosis. Molecular docking further confirmed strong binding affinities between AST IV and these core proteins. In conclusion, our findings demonstrate that AST IV alleviates MAFLD by suppressing ferroptosis, highlighting its potential as a novel phytochemical candidate for MAFLD intervention.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"54 2","pages":"Article 100625"},"PeriodicalIF":1.3,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145839707","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 : 2026-02-01Epub Date: 2025-09-11DOI: 10.1016/j.cjac.2025.100626
Ibrahima BINETA, Otieno KIRMANI
The global rise of antibiotic resistance has intensified interest in advanced photocatalytic materials for removing antibiotic pollutants from water systems. Graphitic carbon nitride (g-C₃N₄), a metal-free polymeric semiconductor, has emerged as a sustainable and efficient photocatalyst owing to its visible-light activity, chemical stability, and tunable electronic properties. This review summarizes recent progress in g-C₃N₄-based photocatalysts designed for antibiotic photodegradation, with emphasis on structural modifications, doping strategies, and heterojunction architectures that enhance photocatalytic performance. The underlying mechanisms of photodegradation, including reactive oxygen species generation and charge transfer dynamics, are discussed in detail. Furthermore, we examine the key factors governing photocatalytic efficiency, such as temperature, types of active species, solution pH, catalyst dosage, antibiotic concentration, coexisting anions, and the nature of dopants. Finally, the challenges and future perspectives for practical applications of g-C₃N₄ in wastewater treatment are highlighted.
{"title":"A review of g-C3N4-based photocatalysts for antibiotic elimination: Mechanistic insights and operational parameters","authors":"Ibrahima BINETA, Otieno KIRMANI","doi":"10.1016/j.cjac.2025.100626","DOIUrl":"10.1016/j.cjac.2025.100626","url":null,"abstract":"<div><div>The global rise of antibiotic resistance has intensified interest in advanced photocatalytic materials for removing antibiotic pollutants from water systems. Graphitic carbon nitride (g-C₃N₄), a metal-free polymeric semiconductor, has emerged as a sustainable and efficient photocatalyst owing to its visible-light activity, chemical stability, and tunable electronic properties. This review summarizes recent progress in g-C₃N₄-based photocatalysts designed for antibiotic photodegradation, with emphasis on structural modifications, doping strategies, and heterojunction architectures that enhance photocatalytic performance. The underlying mechanisms of photodegradation, including reactive oxygen species generation and charge transfer dynamics, are discussed in detail. Furthermore, we examine the key factors governing photocatalytic efficiency, such as temperature, types of active species, solution pH, catalyst dosage, antibiotic concentration, coexisting anions, and the nature of dopants. Finally, the challenges and future perspectives for practical applications of g-C₃N₄ in wastewater treatment are highlighted.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"54 2","pages":"Article 100626"},"PeriodicalIF":1.3,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145824175","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 : 2026-02-01Epub 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":"2026-02-01","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 : 2026-02-01Epub Date: 2025-09-13DOI: 10.1016/j.cjac.2025.100633
Yuheng TSENG , Qiuping XIAO , Feng WU , Meihui HUANG , Xiaoyun WU , Jinrong LIN , Yanqiu HONG , Lizhu LIN
Ulcerative colitis (UC), a chronic inflammatory bowel disease, severely affects the quality of life of patients. Current treatments, although effective for symptom relief, are limited by side effects and efficacy constraints. Paeoniflorin (PA) and glycyrrhizin (GL), derived from traditional Chinese medicine, exhibit anti-inflammatory and antioxidant activities. Previous studies have indicated that their combination may offer synergistic effects in UC treatment. This study aimed to evaluate the efficacy of PA and GL in combination for UC therapy and to explore the underlying mechanisms. Network pharmacology analysis revealed that PA and GL modulated multiple UC-related targets, influencing inflammatory responses and cytokine activities. In vitro experiments demonstrated that the PA and GL combination enhanced cell viability and suppressed inflammatory factor production. In a dextran sulfate sodium (DSS)-induced UC mouse model, combination therapy significantly improved colon length, reduced the disease activity index (DAI), and modulated inflammation-associated cytokine levels. Compared to conventional UC treatments, PA and GL combination therapy more precisely targets inflammatory pathways. It effectively reduces pro-inflammatory cytokines (IL1B, IL6, and TNF) and increases anti-inflammatory cytokine (IL10) levels. This study enhances our understanding of traditional Chinese medicine combinations in UC treatment and offers a promising new clinical strategy that has the potential to improve UC patient outcomes and reduce adverse effects.
{"title":"Evaluation of combined paeoniflorin and glycyrrhizin therapy for ulcerative colitis in vitro and in vivo","authors":"Yuheng TSENG , Qiuping XIAO , Feng WU , Meihui HUANG , Xiaoyun WU , Jinrong LIN , Yanqiu HONG , Lizhu LIN","doi":"10.1016/j.cjac.2025.100633","DOIUrl":"10.1016/j.cjac.2025.100633","url":null,"abstract":"<div><div>Ulcerative colitis (UC), a chronic inflammatory bowel disease, severely affects the quality of life of patients. Current treatments, although effective for symptom relief, are limited by side effects and efficacy constraints. Paeoniflorin (PA) and glycyrrhizin (GL), derived from traditional Chinese medicine, exhibit anti-inflammatory and antioxidant activities. Previous studies have indicated that their combination may offer synergistic effects in UC treatment. This study aimed to evaluate the efficacy of PA and GL in combination for UC therapy and to explore the underlying mechanisms. Network pharmacology analysis revealed that PA and GL modulated multiple UC-related targets, influencing inflammatory responses and cytokine activities. <em>In vitro</em> experiments demonstrated that the PA and GL combination enhanced cell viability and suppressed inflammatory factor production. In a dextran sulfate sodium (DSS)-induced UC mouse model, combination therapy significantly improved colon length, reduced the disease activity index (DAI), and modulated inflammation-associated cytokine levels. Compared to conventional UC treatments, PA and GL combination therapy more precisely targets inflammatory pathways. It effectively reduces pro-inflammatory cytokines (<em>IL1B, IL6</em>, and <em>TNF</em>) and increases anti-inflammatory cytokine (<em>IL10</em>) levels. This study enhances our understanding of traditional Chinese medicine combinations in UC treatment and offers a promising new clinical strategy that has the potential to improve UC patient outcomes and reduce adverse effects.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"54 2","pages":"Article 100633"},"PeriodicalIF":1.3,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146034370","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 : 2026-02-01Epub Date: 2025-09-23DOI: 10.1016/j.cjac.2025.100635
Zhuo WANG , Jiandong CHEN , Chunhui DENG
Background
The global spread of monkeypox virus (MPXV) has exposed the scarcity of targeted therapeutic agents, highlighting an urgent medical need. Qingying Decoction (QYD) is one of the traditional Chinese medicine (TCM) formulas recommended for the treatment of monkeypox in the Guidelines for the Treatment of Monkeypox (2022 Edition) issued by the National Health Commission (NHC) of the People’s Republic of China. However, its potential molecular mechanism against MPXV remains unclear, and in-depth exploration is urgently needed to tap its therapeutic potential.
Methods
This study integrated network pharmacology and molecular docking techniques: bioactive components (BICs) of QYD were screened and their targets predicted; MPXV-related targets were obtained from databases and datasets; common targets of QYD and MPXV were identified, followed by GO/KEGG enrichment analysis; a protein-protein interaction (PPI) network was constructed to screen hub targets, and "TCM-BIC-target-pathway" related networks were built; finally, molecular docking was used to verify the binding ability between core components and targets.
Results
A total of 591 BICs of QYD were screened out, and 78 common targets between QYD and MPXV were identified. These common targets were significantly enriched in immune and inflammatory-related pathways such as TLR, TNF, and NF-κB; meanwhile, 15 key BICs and 8 key targets were screened. Molecular docking results showed that core BICs including cis-ferulic acid, ferulic acid methyl ester, and kaempferol had strong binding ability to key targets such as NFKB1 and PTGS2.
Conclusion
QYD exerts synergistic anti-MPXV effects through a "multi-component, multi-target, multi-pathway" mode. Its core components act on key targets to regulate core pathways, with effects of reversing viral immune evasion, blocking viral invasion, and alleviating inflammatory storms, and it outperforms some other traditional Chinese medicine formulas. This study provides a theoretical basis for the development of TCM-based anti-MPXV therapies, but further in vitro and in vivo experiments are needed to verify the efficacy and mechanism of its core components.
{"title":"Potential molecular mechanism of qingying decoction against monkeypox via network pharmacology and molecular docking","authors":"Zhuo WANG , Jiandong CHEN , Chunhui DENG","doi":"10.1016/j.cjac.2025.100635","DOIUrl":"10.1016/j.cjac.2025.100635","url":null,"abstract":"<div><h3>Background</h3><div>The global spread of monkeypox virus (MPXV) has exposed the scarcity of targeted therapeutic agents, highlighting an urgent medical need. Qingying Decoction (QYD) is one of the traditional Chinese medicine (TCM) formulas recommended for the treatment of monkeypox in the Guidelines for the Treatment of Monkeypox (2022 Edition) issued by the National Health Commission (NHC) of the People’s Republic of China. However, its potential molecular mechanism against MPXV remains unclear, and in-depth exploration is urgently needed to tap its therapeutic potential.</div></div><div><h3>Methods</h3><div>This study integrated network pharmacology and molecular docking techniques: bioactive components (BICs) of QYD were screened and their targets predicted; MPXV-related targets were obtained from databases and datasets; common targets of QYD and MPXV were identified, followed by GO/KEGG enrichment analysis; a protein-protein interaction (PPI) network was constructed to screen hub targets, and \"TCM-BIC-target-pathway\" related networks were built; finally, molecular docking was used to verify the binding ability between core components and targets.</div></div><div><h3>Results</h3><div>A total of 591 BICs of QYD were screened out, and 78 common targets between QYD and MPXV were identified. These common targets were significantly enriched in immune and inflammatory-related pathways such as TLR, TNF, and NF-<em>κ</em>B; meanwhile, 15 key BICs and 8 key targets were screened. Molecular docking results showed that core BICs including cis-ferulic acid, ferulic acid methyl ester, and kaempferol had strong binding ability to key targets such as NFKB1 and PTGS2.</div></div><div><h3>Conclusion</h3><div>QYD exerts synergistic anti-MPXV effects through a \"multi-component, multi-target, multi-pathway\" mode. Its core components act on key targets to regulate core pathways, with effects of reversing viral immune evasion, blocking viral invasion, and alleviating inflammatory storms, and it outperforms some other traditional Chinese medicine formulas. This study provides a theoretical basis for the development of TCM-based anti-MPXV therapies, but further <em>in vitro</em> and <em>in vivo</em> experiments are needed to verify the efficacy and mechanism of its core components.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"54 2","pages":"Article 100635"},"PeriodicalIF":1.3,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146073576","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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