Pub Date : 2025-11-01Epub Date: 2025-07-08DOI: 10.1016/j.cjac.2025.100597
Yiyuan CHEN, Jing LI
Central precocious puberty (CPP) is a familiar disease in preadolescent children. Gut microbes exert a vital role in CPP development. Qingxiangyin (QXY), a traditional Chinese medicine, has been employed to treat CPP for long time, but its effect on gut microbiota in CPP remains unclear. In the present study, the 16S rRNA sequencing was utilized to investigate gut microbiota in CPP mice after QXY treatment. Results showed that QXY obviously increased gut microbiota diversity and richness of CPP mice. The abundance of Lactobacillus and Odoribacter was decreased, and Ruminococcus, Bacteroides, and Prevotella were increased in CPP mice, whereas QXY partly reversed this trend. Furthermore, KEGG analysis revealed that gut microbiota was chiefly engaged in amino acid metabolism, Carbohydrate metabolism, and lipid metabolism in CPP mice. In conclusion, QXY could adjust the structure and composition of gut microbiota in CPP mice. The results offered an evidence that QXY might affect CPP via regulating gut microbiota.
{"title":"Deciphering gut microbiota alternation in central precocious puberty mice after Qingxiangyin treatment using 16S rRNA sequencing","authors":"Yiyuan CHEN, Jing LI","doi":"10.1016/j.cjac.2025.100597","DOIUrl":"10.1016/j.cjac.2025.100597","url":null,"abstract":"<div><div>Central precocious puberty (CPP) is a familiar disease in preadolescent children. Gut microbes exert a vital role in CPP development. Qingxiangyin (QXY), a traditional Chinese medicine, has been employed to treat CPP for long time, but its effect on gut microbiota in CPP remains unclear. In the present study, the 16S rRNA sequencing was utilized to investigate gut microbiota in CPP mice after QXY treatment. Results showed that QXY obviously increased gut microbiota diversity and richness of CPP mice. The abundance of <em>Lactobacillus</em> and <em>Odoribacter</em> was decreased, and <em>Ruminococcus, Bacteroides</em>, and <em>Prevotella</em> were increased in CPP mice, whereas QXY partly reversed this trend. Furthermore, KEGG analysis revealed that gut microbiota was chiefly engaged in amino acid metabolism, Carbohydrate metabolism, and lipid metabolism in CPP mice. In conclusion, QXY could adjust the structure and composition of gut microbiota in CPP mice. The results offered an evidence that QXY might affect CPP via regulating gut microbiota.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 11","pages":"Article 100597"},"PeriodicalIF":1.3,"publicationDate":"2025-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145360192","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 : 2025-11-01Epub Date: 2025-10-04DOI: 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}
Pub Date : 2025-11-01Epub Date: 2025-07-05DOI: 10.1016/j.cjac.2025.100591
Ahmed H. ALANAZI , Amnah S AL-ZBEDY , Refat EL-SAYED , Khaled F. DEBBABI , Alaa S. AMIN
A highly responsive bulk optical sensor (optode) has been introduced for the detection of bismuth [Bi(III)]. This optode integrates sodium tetraphenylborate (NaTPB) and 2-(benzothiazolylazo)1,6-naphthalenediol (BTAND) into a plasticized polyvinyl chloride (PVC) membrane, incorporating o-nitrophenyl-octyl ether (o-NPOE) as a plasticizer. The influence of several variables was optimized, including pH, the solvent mediator base matrix, and the reagent concentration. The comparison of results with previously reported methods indicates that the proposed approach, characterized by its speed and simplicity, offers a low detection limit (2.25 ng/mL) and a favorable linear range (7.5–220 ng/mL). The sensor exhibited stability, remaining unchanged even after being stored for at least one month. The sensor was successfully regenerated using a 0.25 M nitric acid (HNO3) solution, and it responded in a reversible manner with an RSD of < 2.15 % for six replicate measurements of 125 ng/mL of Bi(III) in different membranes. The capability to accurately and consistently monitor the quantity of Bi(III) ions in pharmaceutical and environmental samples with complex matrices is facilitated by the low detection limit and superior selectivity, despite the existence of interfering anions and cations.
{"title":"Eco-friendly optical sensor for detecting bismuth(III) ions in environmental, pharmaceutical, and biological sources","authors":"Ahmed H. ALANAZI , Amnah S AL-ZBEDY , Refat EL-SAYED , Khaled F. DEBBABI , Alaa S. AMIN","doi":"10.1016/j.cjac.2025.100591","DOIUrl":"10.1016/j.cjac.2025.100591","url":null,"abstract":"<div><div>A highly responsive bulk optical sensor (optode) has been introduced for the detection of bismuth [Bi(III)]. This optode integrates sodium tetraphenylborate (NaTPB) and 2-(benzothiazolylazo)1,6-naphthalenediol (BTAND) into a plasticized polyvinyl chloride (PVC) membrane, incorporating o-nitrophenyl-octyl ether (o-NPOE) as a plasticizer. The influence of several variables was optimized, including pH, the solvent mediator base matrix, and the reagent concentration. The comparison of results with previously reported methods indicates that the proposed approach, characterized by its speed and simplicity, offers a low detection limit (2.25 ng/mL) and a favorable linear range (7.5–220 ng/mL). The sensor exhibited stability, remaining unchanged even after being stored for at least one month. The sensor was successfully regenerated using a 0.25 M nitric acid (HNO<sub>3</sub>) solution, and it responded in a reversible manner with an RSD of < 2.15 % for six replicate measurements of 125 ng/mL of Bi(III) in different membranes. The capability to accurately and consistently monitor the quantity of Bi(III) ions in pharmaceutical and environmental samples with complex matrices is facilitated by the low detection limit and superior selectivity, despite the existence of interfering anions and cations.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 11","pages":"Article 100591"},"PeriodicalIF":1.3,"publicationDate":"2025-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145334699","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 : 2025-11-01Epub Date: 2025-07-07DOI: 10.1016/j.cjac.2025.100593
Zhiruo JIA , Yuanle SHEN , Liping SU , Peng WANG , Junpeng YU , Jiaxin WANG , Lulu TAN , Qiming PAN , Hailing YANG , Jianfang FENG , Zhenjie LIU
Traditional chemical analysis methods for evaluating the quality of traditional Chinese medicine (TCM), such as Cortex fraxini (C. fraxini), often fail to comprehensively address spectrum–effect, dose–effect, and toxicity–effect relationships, limiting their ability to predict clinical efficacy and safety. To overcome this challenge, this study introduces the effect–constituent index (ECI), a novel metric integrating multidimensional chemical composition data and bioactivity-based weighting strategies for holistic quality assessment. Focusing on the antioxidant properties of C. fraxini, we established a high-performance liquid chromatography (HPLC) fingerprint profile to quantify four key bioactive components (esculin, fraxin, esculetin, and fraxetin) and evaluated their antioxidant capacities via 1,1-diphenyl-2-picrylhydrazyl (DPPH) and 2,2′-azino-bis (3-ethylbenzothiazoline-6-sulfonic acid) (ABTS) radical-scavenging assays. The ECI framework revealed significant variability in antioxidant potential across 38 batches, with batches S13, S16, and S11 exhibiting the highest DPPH- and ABTS-based ECI values, while S10, S35, and S14 consistently ranked lowest. Validation experiments confirmed a strong correlation between calculated ECI values and experimentally determined antioxidant activities, although certain batches (e.g., S11, S13, S15, S16) demonstrated higher measured bioactivity than predicted. This study successfully bridges chemical composition with therapeutic efficacy by establishing concentration–effect relationships for active constituents, offering a robust and innovative tool for advancing quality control paradigms in herbal medicine. The ECI model provides a scientific foundation for optimizing the safety, efficacy, and standardization of TCM.
{"title":"Beyond chemistry: A multidimensional approach to assessing Cortex fraxini","authors":"Zhiruo JIA , Yuanle SHEN , Liping SU , Peng WANG , Junpeng YU , Jiaxin WANG , Lulu TAN , Qiming PAN , Hailing YANG , Jianfang FENG , Zhenjie LIU","doi":"10.1016/j.cjac.2025.100593","DOIUrl":"10.1016/j.cjac.2025.100593","url":null,"abstract":"<div><div>Traditional chemical analysis methods for evaluating the quality of traditional Chinese medicine (TCM), such as <em>Cortex fraxini</em> (<em>C. fraxini</em>), often fail to comprehensively address spectrum–effect, dose–effect, and toxicity–effect relationships, limiting their ability to predict clinical efficacy and safety. To overcome this challenge, this study introduces the effect–constituent index (ECI), a novel metric integrating multidimensional chemical composition data and bioactivity-based weighting strategies for holistic quality assessment. Focusing on the antioxidant properties of <em>C. fraxini</em>, we established a high-performance liquid chromatography (HPLC) fingerprint profile to quantify four key bioactive components (esculin, fraxin, esculetin, and fraxetin) and evaluated their antioxidant capacities via 1,1-diphenyl-2-picrylhydrazyl (DPPH) and 2,2′-azino-bis (3-ethylbenzothiazoline-6-sulfonic acid) (ABTS) radical-scavenging assays. The ECI framework revealed significant variability in antioxidant potential across 38 batches, with batches S13, S16, and S11 exhibiting the highest DPPH- and ABTS-based ECI values, while S10, S35, and S14 consistently ranked lowest. Validation experiments confirmed a strong correlation between calculated ECI values and experimentally determined antioxidant activities, although certain batches (<em>e.g.</em>, S11, S13, S15, S16) demonstrated higher measured bioactivity than predicted. This study successfully bridges chemical composition with therapeutic efficacy by establishing concentration–effect relationships for active constituents, offering a robust and innovative tool for advancing quality control paradigms in herbal medicine. The ECI model provides a scientific foundation for optimizing the safety, efficacy, and standardization of TCM.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 11","pages":"Article 100593"},"PeriodicalIF":1.3,"publicationDate":"2025-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145334702","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}
Pub Date : 2025-11-01Epub Date: 2025-07-06DOI: 10.1016/j.cjac.2025.100592
Bolin LIU , Ziyue ZHAN , Qi ZHANG , Yu LIU , Yanyu DAI , Ji'an XIE , Qianwen MENG , Ziwei ZHAO
Illegal and overuse of veterinary drugs, such as antibiotics, tranquilizers, and environmental pollution caused by the widespread use of per- and polyfluoroalkyl substances (PFAS) products are two concerned topics. They have caused food safety issues and seriously threaten human health. It is urgent to increase the monitoring of residues in foods. Employing enhanced matrix removal lipid (EMR-Lipid) as solid-phase extraction coupled with ultra performance liquid chromatography-tandem mass spectrometry, a simple, rapid, highly accurate, quantitative method was developed for the determination of antibiotics, PFAS and drug in animal derived foods. The extraction solvent, cleanup method and other conditions that affect the accuracy and sensitivity of the method were optimized. Under the optimal conditions, the analytes showed good linearity within their respective concentration ranges, with linear correlation coefficients (R2) ranging from 0.9911 to 0.9999. The method detection limits (S/N = 3) were 0.025 to 5.0 µg/kg, and the limits of quantification were 0.075 to 15.0 µg/kg. At concentration levels of 1, 2, and 10 times the limit of quantification, the average spiked recoveries of the 103 analytes in different matrices were 60.0 % to 119 %, and the relative standard deviations (RSDs) were 0.042 % to 19.8 %. This developed method was successfully applied to analyze 103 emerging contaminants at trace levels in the real food sample.
{"title":"Development and validation of simultaneous quantitative analytical method for emerging contaminants in animal-derived foods using ultra performance liquid chromatography-tandem mass spectrometry","authors":"Bolin LIU , Ziyue ZHAN , Qi ZHANG , Yu LIU , Yanyu DAI , Ji'an XIE , Qianwen MENG , Ziwei ZHAO","doi":"10.1016/j.cjac.2025.100592","DOIUrl":"10.1016/j.cjac.2025.100592","url":null,"abstract":"<div><div>Illegal and overuse of veterinary drugs, such as antibiotics, tranquilizers, and environmental pollution caused by the widespread use of per- and polyfluoroalkyl substances (PFAS) products are two concerned topics. They have caused food safety issues and seriously threaten human health. It is urgent to increase the monitoring of residues in foods. Employing enhanced matrix removal lipid (EMR-Lipid) as solid-phase extraction coupled with ultra performance liquid chromatography-tandem mass spectrometry, a simple, rapid, highly accurate, quantitative method was developed for the determination of antibiotics, PFAS and drug in animal derived foods. The extraction solvent, cleanup method and other conditions that affect the accuracy and sensitivity of the method were optimized. Under the optimal conditions, the analytes showed good linearity within their respective concentration ranges, with linear correlation coefficients (<em>R</em><sup>2</sup>) ranging from 0.9911 to 0.9999. The method detection limits (S/<em>N</em> = 3) were 0.025 to 5.0 µg/kg, and the limits of quantification were 0.075 to 15.0 µg/kg. At concentration levels of 1, 2, and 10 times the limit of quantification, the average spiked recoveries of the 103 analytes in different matrices were 60.0 % to 119 %, and the relative standard deviations (RSDs) were 0.042 % to 19.8 %. This developed method was successfully applied to analyze 103 emerging contaminants at trace levels in the real food sample.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 11","pages":"Article 100592"},"PeriodicalIF":1.3,"publicationDate":"2025-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145334701","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 : 2025-11-01Epub Date: 2025-07-11DOI: 10.1016/j.cjac.2025.100594
May N. Bin JUMAH , Ahmed M. El-SHERBEENY , Amna M. FARHAN , Ahmed A. ALLAM , Wail Al ZOUBI , Mostafa R. ABUKHADRA
This study explores the potential of spent black tea (S.BT) as a heterogeneous acidic catalyst for biodiesel production from waste cooking oil (WCO) via transesterification. S.BT, a waste material, was sulfonated without carbonization, resulting in a catalyst with enhanced catalytic properties. The catalyst was characterized for key physicochemical properties, including an acid density of 34.6 mmol/g, surface area of 58.3 m2/g, and sulfur content of 3.14 wt%. Under optimal reaction conditions—50 °C, 70 min, 3 wt% S.BT catalyst loading, and a methanol/oil ratio of 10:1—transesterification of WCO with methanol yielded biodiesel with a maximum conversion of 97.3 %. A statistical optimization approach using response surface methodology (RSM) demonstrated that biodiesel yield can be increased to over 99 % by adjusting factors such as temperature, catalyst loading, and methanol/oil ratio. Kinetic analysis revealed that the transesterification followed pseudo-first-order kinetics with an activation energy (Ea) of 34.3 kJ/mol, indicating the reaction proceeds efficiently at moderate temperatures. The thermodynamic analysis, using the Eyring-Polanyi equation, revealed a positive activation enthalpy (ΔH* = 31.76 kJ/mol), indicating the endothermic nature of the process, and a positive entropy (ΔS* = 18.36 J/K·mol), reflecting increased disorder at the transition state. Gibbs free energy (ΔG*) values ranged from –5.35 kJ/mol at 30 °C to –5.71 kJ/mol at 50 °C, confirming the thermodynamic feasibility of the reaction at elevated temperatures. The biodiesel produced met international fuel standards (ASTM D6751 and EN 14214), with a cetane number of 65.3, flash point of 152.3 °C, viscosity of 3.62 mm2/s, and density of 0.837 g/cm3, confirming its suitability for diesel engines. These results underscore the efficiency, sustainability, and cost-effectiveness of S.BT as a catalyst for biodiesel production.
{"title":"Recycling spent black tea as a novel heterogeneous acidic catalyst for efficient biodiesel production from waste cooking oil: Optimization, kinetics, and thermodynamic insights","authors":"May N. Bin JUMAH , Ahmed M. El-SHERBEENY , Amna M. FARHAN , Ahmed A. ALLAM , Wail Al ZOUBI , Mostafa R. ABUKHADRA","doi":"10.1016/j.cjac.2025.100594","DOIUrl":"10.1016/j.cjac.2025.100594","url":null,"abstract":"<div><div>This study explores the potential of spent black tea (S.BT) as a heterogeneous acidic catalyst for biodiesel production from waste cooking oil (WCO) via transesterification. S.BT, a waste material, was sulfonated without carbonization, resulting in a catalyst with enhanced catalytic properties. The catalyst was characterized for key physicochemical properties, including an acid density of 34.6 mmol/g, surface area of 58.3 m<sup>2</sup>/g, and sulfur content of 3.14 wt%. Under optimal reaction conditions—50 °C, 70 min, 3 wt% S.BT catalyst loading, and a methanol/oil ratio of 10:1—transesterification of WCO with methanol yielded biodiesel with a maximum conversion of 97.3 %. A statistical optimization approach using response surface methodology (RSM) demonstrated that biodiesel yield can be increased to over 99 % by adjusting factors such as temperature, catalyst loading, and methanol/oil ratio. Kinetic analysis revealed that the transesterification followed pseudo-first-order kinetics with an activation energy (<em>E</em><sub>a</sub>) of 34.3 kJ/mol, indicating the reaction proceeds efficiently at moderate temperatures. The thermodynamic analysis, using the Eyring-Polanyi equation, revealed a positive activation enthalpy (Δ<em>H</em>* = 31.76 kJ/mol), indicating the endothermic nature of the process, and a positive entropy (Δ<em>S</em>* = 18.36 J/K·mol), reflecting increased disorder at the transition state. Gibbs free energy (Δ<em>G</em>*) values ranged from –5.35 kJ/mol at 30 °C to –5.71 kJ/mol at 50 °C, confirming the thermodynamic feasibility of the reaction at elevated temperatures. The biodiesel produced met international fuel standards (ASTM <span><span>D6751</span><svg><path></path></svg></span> and EN 14214), with a cetane number of 65.3, flash point of 152.3 °C, viscosity of 3.62 mm<sup>2</sup>/s, and density of 0.837 g/cm<sup>3</sup>, confirming its suitability for diesel engines. These results underscore the efficiency, sustainability, and cost-effectiveness of S.BT as a catalyst for biodiesel production.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 11","pages":"Article 100594"},"PeriodicalIF":1.3,"publicationDate":"2025-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145334703","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 : 2025-11-01Epub Date: 2025-09-13DOI: 10.1016/j.cjac.2025.100632
Muhammad NAVEED , Muhammad ASIM , Tariq AZIZ , Mehak AYYAZ , Shumaila IBRAHIM , Muhammad Nouman MAJEED , Ayaz Ali KHAN , Ammena Y. BINSALEH , Nawal AL-HOSHANI , Maher S. ALWETHAYNANI , Fakhria A. AL-JOUFI , Deema FALLATAH
Streptococcus pyogenes (S. pyogenes), a pathogen responsible for various severe infections, including streptococcal toxic shock syndrome (STSS), poses a significant therapeutic challenge worldwide. This study aims to explore the structural and functional properties of the DNA polymerase III subunit beta of S. pyogenes, identify potential phytochemical inhibitors, and evaluate their drug-like properties using computational methods. The DNA polymerase III subunit beta of S. pyogenes was successfully characterized, and its interactions with 60 phytochemicals from the Apiaceae family were predicted. ADMET analysis indicated that several compounds possessed desirable properties, including good solubility and high drug-likeness. Alpha-carotene emerged as a lead candidate exhibiting promising binding affinity and favorable interactions in docking studies. Additionally, to enhance the potency of the target compound, fragment optimization was performed, resulting in the development of a novel lead compound. Toxicity analysis indicated a low risk for adverse effects. Moreover, molecular dynamics simulations revealed that Alpha-carotene and DNA polymerase-III maintained stability with RMSD values below 4.3 Å. RMSF analysis showed significant flexibility in specific regions, reflecting effective interactions and increased stability over time. Overall, this study provides a comprehensive assessment of the DNA polymerase III subunit beta of S. pyogenes and its interactions with potential phytochemical inhibitors. Alpha-carotene, in particular, demonstrates significant potential as a therapeutic agent against S. pyogenes infections. These findings require further experimental validation for the potential development of novel antimicrobial agents against S. pyogenes.
{"title":"Combining network pharmacology and computational approaches for screening of apiaceae-derived phytochemicals as inhibitors of DNA polymerase III in streptococcus pyogenes causing streptococcal toxic shock syndrome","authors":"Muhammad NAVEED , Muhammad ASIM , Tariq AZIZ , Mehak AYYAZ , Shumaila IBRAHIM , Muhammad Nouman MAJEED , Ayaz Ali KHAN , Ammena Y. BINSALEH , Nawal AL-HOSHANI , Maher S. ALWETHAYNANI , Fakhria A. AL-JOUFI , Deema FALLATAH","doi":"10.1016/j.cjac.2025.100632","DOIUrl":"10.1016/j.cjac.2025.100632","url":null,"abstract":"<div><div><em>Streptococcus pyogenes</em> (<em>S. pyogenes</em>), a pathogen responsible for various severe infections, including streptococcal toxic shock syndrome (STSS), poses a significant therapeutic challenge worldwide. This study aims to explore the structural and functional properties of the DNA polymerase III subunit beta of <em>S. pyogenes</em>, identify potential phytochemical inhibitors, and evaluate their drug-like properties using computational methods. The DNA polymerase III subunit beta of <em>S. pyogenes</em> was successfully characterized, and its interactions with 60 phytochemicals from the Apiaceae family were predicted. ADMET analysis indicated that several compounds possessed desirable properties, including good solubility and high drug-likeness. Alpha-carotene emerged as a lead candidate exhibiting promising binding affinity and favorable interactions in docking studies. Additionally, to enhance the potency of the target compound, fragment optimization was performed, resulting in the development of a novel lead compound. Toxicity analysis indicated a low risk for adverse effects. Moreover, molecular dynamics simulations revealed that Alpha-carotene and DNA polymerase-III maintained stability with RMSD values below 4.3 Å. RMSF analysis showed significant flexibility in specific regions, reflecting effective interactions and increased stability over time. Overall, this study provides a comprehensive assessment of the DNA polymerase III subunit beta of <em>S. pyogenes</em> and its interactions with potential phytochemical inhibitors. Alpha-carotene, in particular, demonstrates significant potential as a therapeutic agent against <em>S. pyogenes</em> infections. These findings require further experimental validation for the potential development of novel antimicrobial agents against <em>S. pyogenes</em>.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 11","pages":"Article 100632"},"PeriodicalIF":1.3,"publicationDate":"2025-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145334158","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 : 2025-10-01Epub Date: 2025-07-06DOI: 10.1016/j.cjac.2025.100585
Mashael D. Alqahtani , Dina Mostafa , Nabila Shehata , May N. Bin Jumah , Nahaa M. Alotaibi , Hassan A. Rudayni , Ahmed A. Allam , Mostafa R. Abukhadra
Hematite rod nanoparticles were synthesized by alkaline hydrothermal modification of natural laterite for different durations (12, 24, 36, and 48 h). The impact of the modification duration on the morphology and physicochemical properties of the resulting modified varieties of hematite (H.12, H.25, H.36, and H.48) was assessed using different analytic techniques. The four derivatives were applied as potential catalysts during the decontamination of hazardous 4-nitrophenol (4-NP) by photo-Fenton’s oxidation. The modified H.36 displayed the best geometry as nanorods, the highest surface area (154.7 m2/g), and the most effective catalytic performances. The incorporation of H.36 at a dose of 0.4 g/L resulted in complete oxidation for the investigated 4-nitrophenol contaminants within 80 min (5 mg/L), 120 min (10 mg/L), and 180 min (15 mg/L). The mineralization studies validated the successful transformation of 4-NP molecules (5 mg/L) into safe end products over H.36 within 160 min. The mineralization pathway ended by the formation of H2O, CO2, NO2−, and NO3− after a series of oxidation reactions involved interaction with the release of hydroxyl radicals and generation of different intermediaries (p-benzoquinone, hydroquinone, 4-aminophenol, and acetic acid). The eco-toxicity studies for the treated solutions over different durations, considering both chronic (ChV > 10) and acute toxicity (LC50 and EC50 > 100), signify remarkable impact for the applied oxidation reactions using H.36 in reducing the toxicity of 4-NP and inducing the safety of the treated samples, especially after 160 min.
以天然红土为原料，经不同时间（12、24、36、48 h）的碱性水热改性，合成了纳米赤铁矿棒。采用不同的分析技术，考察了改性时间对改性后赤铁矿H.12、H.25、H.36和H.48的形态和理化性质的影响。将这四种衍生物作为潜在的催化剂应用于光- fenton氧化法净化有害的4-硝基苯酚（4-NP）。改性后的H.36具有最佳的纳米棒几何形状、最高的比表面积（154.7 m2/g）和最有效的催化性能。在0.4 g/L的浓度下，H.36在80 min （5 mg/L）、120 min （10 mg/L）和180 min （15 mg/L）内完全氧化所研究的4-硝基酚污染物。矿化研究证实了4-NP分子（5mg /L）在160分钟内通过H.36转化为安全的最终产物。矿化途径通过一系列氧化反应，包括羟基自由基的释放和不同中间体（对苯醌、对苯二酚、4-氨基酚和乙酸）的生成，最终形成H2O、CO2、NO2−和NO3−。考虑到慢性毒性（ChV > 10）和急性毒性（LC50和EC50 >； 100），不同时间处理溶液的生态毒性研究表明，使用H.36的氧化反应在降低4-NP的毒性和诱导处理样品的安全性方面有显著影响，特别是在160分钟后。
{"title":"Hydrothermally tailored hematite nanorods for photo-fenton degradation of 4-nitrophenol: Influence of morphology on catalytic mechanism and environmental safety","authors":"Mashael D. Alqahtani , Dina Mostafa , Nabila Shehata , May N. Bin Jumah , Nahaa M. Alotaibi , Hassan A. Rudayni , Ahmed A. Allam , Mostafa R. Abukhadra","doi":"10.1016/j.cjac.2025.100585","DOIUrl":"10.1016/j.cjac.2025.100585","url":null,"abstract":"<div><div>Hematite rod nanoparticles were synthesized by alkaline hydrothermal modification of natural laterite for different durations (12, 24, 36, and 48 h). The impact of the modification duration on the morphology and physicochemical properties of the resulting modified varieties of hematite (H.12, H.25, H.36, and H.48) was assessed using different analytic techniques. The four derivatives were applied as potential catalysts during the decontamination of hazardous 4-nitrophenol (4-NP) by photo-Fenton’s oxidation. The modified H.36 displayed the best geometry as nanorods, the highest surface area (154.7 m<sup>2</sup>/g), and the most effective catalytic performances. The incorporation of H.36 at a dose of 0.4 g/L resulted in complete oxidation for the investigated 4-nitrophenol contaminants within 80 min (5 mg/L), 120 min (10 mg/L), and 180 min (15 mg/L). The mineralization studies validated the successful transformation of 4-NP molecules (5 mg/L) into safe end products over H.36 within 160 min. The mineralization pathway ended by the formation of H<sub>2</sub>O, CO<sub>2</sub>, NO<sub>2</sub><sup>−</sup>, and NO<sub>3</sub><sup>−</sup> after a series of oxidation reactions involved interaction with the release of hydroxyl radicals and generation of different intermediaries (<em>p</em>-benzoquinone, hydroquinone, 4-aminophenol, and acetic acid). The eco-toxicity studies for the treated solutions over different durations, considering both chronic (ChV > 10) and acute toxicity (LC50 and EC50 > 100), signify remarkable impact for the applied oxidation reactions using H.36 in reducing the toxicity of 4-NP and inducing the safety of the treated samples, especially after 160 min.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 10","pages":"Article 100585"},"PeriodicalIF":1.3,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144912435","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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