Chinese Journal of Analytical Chemistry最新文献_第3页

Metagenomic analysis for evaluating gut microbiome alterations in cardiac surgery-associated acute kidney injury 宏基因组分析评估心脏手术相关急性肾损伤的肠道微生物组改变

IF 1.3 4区化学 Q4 CHEMISTRY, ANALYTICAL

Chinese Journal of Analytical Chemistry

Pub Date : 2025-10-02 DOI: 10.1016/j.cjac.2025.100646

Yunpeng Bai , Zhenmi Liu , Yali Hu , Yang Zhao , Liwei Ren , Xin Liu , Silin Liang , Linhui Hu , Chunbo Chen , Bing Xiong

Background

Cardiac surgery-associated acute kidney injury (CSA_AKI) is linked to increased morbidity and mortality in intensive care unit (ICU) patients. Emerging evidence indicates a bidirectional interaction between CSA_AKI and gut microbiota dysbiosis. This exploratory study aimed to further investigate the potential relationships between CSA_AKI and alterations in the gut microbiota during disease progression.

Methods

A cohort of patients undergoing cardiac surgery was enrolled. Based on AKI diagnosis and prognosis, faecal samples were categorised into Non_AKI, CSA_AKI and Recovered_AKI groups. The taxonomic composition and functional pathways of the gut microbiota were profiled through shotgun metagenomic sequencing. The Shannon index and Bray–Curtis dissimilarity were calculated for α- and β-diversity assessment, respectively. Differentially abundant taxa and pathways were identified using linear discriminant analysis effect size and two-tailed Welch’s t-tests.

Results

Of the 39 patients, 19 (48.7 %) developed AKI. Abundance profiling revealed Bacteroides, Prevotella and Escherichia as the predominant genera across the groups, and a shift from strict anaerobes to facultative anaerobes was observed during CSA_AKI treatment. Pathway diversity was higher in the Recovered_AKI group than in the other groups. At the genus level, Sellimonas was enriched in the Non_AKI group, Campylobacter and Streptococcus in the CSA_AKI group and Flavonifractor in the Recovered_AKI group. Correlation analyses suggested that changes in functional pathways were associated with these differentially abundant genera.

Conclusions

CSA_AKI is accompanied by significant alterations in gut microbiota composition, and treatment does not restore the microbial community to a pre-AKI state. This exploratory investigation highlights potential gut microbiota biomarkers linked to CSA_AKI onset and progression, offering novel insights into its pathogenesis.

心脏手术相关急性肾损伤（CSA_AKI）与重症监护病房（ICU）患者发病率和死亡率增加有关。新出现的证据表明CSA_AKI与肠道菌群失调之间存在双向相互作用。本探索性研究旨在进一步探讨CSA_AKI与疾病进展过程中肠道微生物群改变之间的潜在关系。方法入选一组接受心脏手术的患者。根据AKI的诊断和预后，将粪便样本分为Non_AKI、CSA_AKI和Recovered_AKI组。通过霰弹枪宏基因组测序分析了肠道微生物群的分类组成和功能途径。分别计算Shannon指数和bry - curtis不相似度进行α-和β-多样性评价。采用线性判别分析、效应大小和双尾Welch’s t检验确定了差异丰富的类群和途径。结果39例患者中，19例（48.7 %）发生AKI。丰度分析显示，拟杆菌、普氏菌和埃希氏菌是各组的优势属，并且在CSA_AKI处理期间观察到从严格厌氧菌到兼性厌氧菌的转变。Recovered_AKI组的通路多样性高于其他组。在属水平上，Non_AKI组富含Sellimonas， CSA_AKI组富含Campylobacter和Streptococcus， Recovered_AKI组富含黄酮因子。相关分析表明，功能通路的变化与这些差异丰富的属有关。结论scsa_aki伴随着肠道菌群组成的显著改变，治疗并不能使微生物群落恢复到aki前的状态。这项探索性研究强调了与CSA_AKI发病和进展相关的潜在肠道微生物群生物标志物，为其发病机制提供了新的见解。

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引用次数: 0

Quantitative determination of coptisine and berberine hydrochloride in Corydalis conspersa by high-performance liquid chromatography and quality evaluation 高效液相色谱法定量测定黄连素和盐酸小檗碱的含量

IF 1.3 4区化学 Q4 CHEMISTRY, ANALYTICAL

Chinese Journal of Analytical Chemistry

Pub Date : 2025-10-01 DOI: 10.1016/j.cjac.2025.100620

DU Qing

The key active ingredients of Chinese medicinal materials are often used as indicators in quality standards. Corydalis conspersa is a characteristic plant from the Qinghai-Tibet plateau and contains various of isoquinoline alkaloids. Water content was determinated from diverse parts of Corydalis conspersa according to the Chinese Pharmacopoeia. The component of coptisine and berberine hydrochloride in Corydalis conspersa were extracted using the solvent of methanol-hydrochloric acid and detected by high-performance liquid chromatography. The results of method validation test was stable and reliable. The content of coptisine and berberine hydrochloride in root samples was higher than in herbs. In the sample solutions of stem and leaf, only coptisine was detectable. Thus, the levels of coptisine and berberine hydrochloride in root and herbs can serve as a qualified basis for quality standards of Corydalis conspersa.

中药材的关键有效成分常作为质量标准的指标。根据《中国药典》的规定，测定了延胡索各部位的水分含量。采用甲醇-盐酸溶剂提取延胡索中的黄连碱和盐酸小檗碱成分，并采用高效液相色谱法进行检测。方法验证试验结果稳定可靠。根样品中黄连碱和盐酸小檗碱的含量高于中草药。茎、叶样品溶液中仅检出黄连碱。因此，根和药材中黄连碱和盐酸小檗碱的含量可作为延胡索质量标准的合格依据。

引用次数: 0

Recent advances in antioxidant cerium-based nanozymes: Catalytic mechanisms and bioanalysis/biomedical applications 抗氧化铈基纳米酶的最新进展：催化机制和生物分析/生物医学应用

IF 1.3 4区化学 Q4 CHEMISTRY, ANALYTICAL

Chinese Journal of Analytical Chemistry

Pub Date : 2025-09-28 DOI: 10.1016/j.cjac.2025.100640

Mingxi XIA , Litao GE , Alexandr ROGACHEV , Zijian WANG , Huilin WANG

Antioxidant enzymes serve as crucial reactive oxygen species (ROS) scavenging systems in living organisms, capable of efficiently catalyzing the decomposition of excess ROS and playing pivotal roles in anti-aging processes and tumor therapy. However, natural enzymes face significant limitations in practical applications, including limited sources, poor stability, and high production costs. The catalytic mechanisms and precisely organized three-dimensional structures of natural antioxidant enzymes provide important biomimetic insights for designing and developing artificial nanozymes. Among these, cerium-based nanozymes exhibit superior antioxidant-like activity and reaction kinetics due to their unique Ce³⁺/Ce⁴⁺ redox pairs and surface oxygen vacancy structures, demonstrating promising application in biomedical fields. This review systematically summarizes the catalytic mechanisms and biomedical applications of cerium-based antioxidant nanozymes. Building upon the biomimetic catalytic principles of natural catalase, we analyze the structure-activity relationships and performance enhancement strategies of cerium-based antioxidant nanozymes. Furthermore, we highlight recent advances in biomedical applications of cerium-based antioxidant nanozymes and discuss current challenges and future opportunities for their future use.

抗氧化酶是生物体内重要的活性氧（ROS）清除系统，能够有效催化多余ROS的分解，在抗衰老和肿瘤治疗中发挥关键作用。然而，天然酶在实际应用中面临着很大的限制，包括来源有限、稳定性差、生产成本高。天然抗氧化酶的催化机制和精确组织的三维结构为设计和开发人工纳米酶提供了重要的仿生见解。其中，铈基纳米酶由于其独特的Ce3+/Ce4+氧化还原对和表面氧空位结构，表现出优异的抗氧化活性和反应动力学，在生物医学领域具有广阔的应用前景。本文系统地综述了铈基抗氧化纳米酶的催化机理及其在生物医学上的应用。基于天然过氧化氢酶的仿生催化原理，分析了铈基抗氧化纳米酶的构效关系和性能增强策略。此外，我们重点介绍了铈基抗氧化纳米酶在生物医学应用方面的最新进展，并讨论了其未来应用的当前挑战和未来机遇。

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引用次数: 0

Revisiting fatty acid fragmentation: New insights into structural identification by high-resolution and multi-stage mass spectrometry 重新审视脂肪酸碎片：高分辨率和多级质谱分析对结构鉴定的新见解

IF 1.3 4区化学 Q4 CHEMISTRY, ANALYTICAL

Chinese Journal of Analytical Chemistry

Pub Date : 2025-09-20 DOI: 10.1016/j.cjac.2025.100638

Yufan WANG , Jianya ZHAO , Ying LU , Chunhua WAN , Weibing ZHANG , Shuang ZHANG , Xu LI

High-resolution, multi-stage mass spectrometry data acquired at multiple collision energies for 41 fatty acids were obtained from the mzCloud database, and their fragmentation patterns were reanalyzed. Characteristic fragment ions, including [(M-H)-2H]⁻, [(M-H)-H₂O]⁻, [(M-H)-H₂O-2H]⁻, [(M-H)-2H₂O]⁻, and [(M-H)-2H₂O-2H]⁻ in MS² spectra, as well as [(M-H-H₂O)-2H]⁻, [(M-H-H₂O)-H₂O]⁻, and [(M-H-H₂O)-H₂O-2H]⁻ in MS³ spectra, were identified as diagnostic markers for carboxylic acid groups. A novel structural configuration was proposed for the [(M-H)-H₂O]⁻, in which the CC double bond between C-2 and C-3 forms a conjugated system with the carbonyl (CO) group. A new parameter, characteristic collision energy, was introduced and utilized to discriminate fatty acids with various chain lengths and unsaturation degrees. It also demonstrated potential for distinguishing isomers with different double-bond positions. This work enhances the interpretability of fatty acid mass spectral data and facilitates more confident structural determination.

从mzCloud数据库中获得了41种脂肪酸在多个碰撞能量下的高分辨率、多级质谱数据，并对其碎片化模式进行了重新分析。特征碎片离子，包括[(M-H)-2H]毒血症，[(M-H)-H2O]毒血症，[(M-H)-2H2O]毒血症，[(M-H)-2H2O]毒血症，[(M-H)-2H2O-2H]毒血症，以及[(M-H-H2O)-2H]毒血症，[(M-H-H2O)-H2O]毒血症，和[(M-H-H2O)-2H]毒血症，被确定为羧酸组的诊断标记。[(M-H)-H2O]（毒枭）被提出了一种新的结构构型，其中C-2和C-3之间的CC双键与羰基（CO）形成共轭体系。引入了一个新的参数——特征碰撞能，并利用它来区分不同链长和不饱和程度的脂肪酸。它还显示了区分具有不同双键位置的异构体的潜力。这项工作提高了脂肪酸质谱数据的可解释性，有助于更自信的结构测定。

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引用次数: 0

Preparation and application of Mn, Si-CQDs in vitamin B6 and in vitro activity analysis Mn、Si-CQDs在维生素B6中的制备、应用及体外活性分析

IF 1.3 4区化学 Q4 CHEMISTRY, ANALYTICAL

Chinese Journal of Analytical Chemistry

Pub Date : 2025-09-20 DOI: 10.1016/j.cjac.2025.100634

Lifen MENG , Yinying ZHANG , Mengting SU

The determination of vitamin B6 (VB6) in food, health products, and pharmaceuticals is of great significance because it plays a crucial role in maintaining health and is a necessary condition for dietary intake. Therefore, the study uses l-histidine, citric acid, potassium permanganate, and tetraethyl silicate as carbon source and Mn, Si source to prepare Mn, Si-CQDs by a hydrothermal method. The characteristics of the Mn, Si-CQDs are studied by Transmission electron microscopy (TEM), X-ray photoelectron spectroscopy (XPS), Fourier-transform infrared spectroscopy (FT-IR), X-ray diffraction (XRD), and Ultraviolet-visible (UV–vis) spectrum, Mn, Si-CQDs are spherical and well dispersed in aqueous solution, with an average particle size of 5 nm. The effect of different pH and storage time on the fluorescence intensity of Mn, Si-CQDs indicates that Mn, Si-CQDs have good fluorescence stability. The fluorescence of Mn, Si-CQDs can be selectively quenched by VB6 without being affected by interfering other substances, within the range of 0.05–20 μg/mL, The quenching degree ratio of Mn, Si-CQDs, F₀/F, shows a good linear relationship with the concentration of VB6 (F₀/F=0.19311+0.03723C (R²=0.99882)), with a detection limit of 0.037 μg/mL. The recovery rates were 94.21%–98.80% by the spiked recovery experiments, indicating the high sensitivity and selectivity of the Mn, Si-CQDs. During the antibacterial test, the Mn, Si-CQDs exhibite good antibacterial effects on Staphylococcus aureus, Penicillium, Escherichia coli and Saccharomyces cerevisiae.

食品、保健品和药品中维生素B6 （VB6）的测定具有重要意义，因为它在维持人体健康中起着至关重要的作用，是膳食摄入的必要条件。因此，本研究以l-组氨酸、柠檬酸、高锰酸钾和硅酸四乙酯为碳源，以Mn、Si为源，水热法制备Mn、Si- cqds。通过透射电子显微镜（TEM）、x射线光电子能谱（XPS）、傅里叶变换红外光谱（FT-IR）、x射线衍射（XRD）和紫外可见光谱（UV-vis）研究了Mn、Si-CQDs的特性，Mn、Si-CQDs呈球形，在水溶液中分散良好，平均粒径为5 nm。不同pH值和储存时间对Mn， Si-CQDs荧光强度的影响表明Mn， Si-CQDs具有良好的荧光稳定性。Mn、Si-CQDs的荧光可被VB6选择性猝灭，不受其他物质干扰，猝灭范围在0.05 ~ 20 μg/mL， Mn、Si-CQDs的猝灭度比F0/F与VB6浓度呈良好的线性关系（F0/F=0.19311+0.03723C (R2=0.99882)），检出限为0.037 μg/mL。加标回收率在94.21% ~ 98.80%之间，表明Mn， Si-CQDs具有较高的灵敏度和选择性。在抑菌试验中，Mn、Si-CQDs对金黄色葡萄球菌、青霉菌、大肠杆菌和酿酒酵母均表现出良好的抑菌效果。

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引用次数: 0

Impact of H₂SO₄ and HNO₃ electrolytes on the bubble evolution on a platinum microelectrode in water electrolysis H₂SO₄和HNO₃电解质对电解铂微电极上气泡形成的影响

IF 1.3 4区化学 Q4 CHEMISTRY, ANALYTICAL

Chinese Journal of Analytical Chemistry

Pub Date : 2025-09-14 DOI: 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.

在水电解过程中，实现更小的气泡剥离直径和更短的剥离时间可以提高电解过程的效率。本研究通过高速摄影和电化学测量，研究了H2SO4和HNO3电解质对直径为50 μm的铂微电极上氧气和氢气气泡脱离的影响。实验表明，在1 mol/L H₂SO₄电解质中，氧泡比氢泡寿命短，分离直径小。相反，在1mol /L的HNO₃电解质中，氢气气泡的寿命比氧气气泡短，分离直径也比氧气气泡小。结果表明，马兰戈尼对流在气泡分离过程中起着关键作用。这些见解提供了一种在电化学气泡形成过程中加速气泡脱离电极表面的新方法。

引用次数: 0

Integration of network pharmacology and experimental verification to reveal the active constituents and molecular mechanism of Compound Fujin Shengji (FJSJ) powder in the treatment of diabetes ulcer 结合网络药理学和实验验证，揭示复方福金生积散治疗糖尿病溃疡的有效成分及分子机制

IF 1.3 4区化学 Q4 CHEMISTRY, ANALYTICAL

Chinese Journal of Analytical Chemistry

Pub Date : 2025-09-13 DOI: 10.1016/j.cjac.2025.100624

Jing GAO , Xiaohui DONG , Hang LI , Qing YANG , Wenting JI , Xianying LU , Xinyu CHEN , Fei WANG , Chaoming HOU

Objective

Fujin Shengji (FJSJ) Powder has a positive effect on healing diabetic ulcers (DU), but the specific compounds at work have not been identified.

Methods

Network pharmacology was employed to investigate the primary constituents, potential therapeutic targets, and pharmacological mechanisms of FJSJ powder treating DU. In vitro experiments were further performed to validate these findings: an LPS-induced RAW264.7 cell model was established to assess the anti-inflammatory effects of FJSJ Powder active constituents treating DU, while a high glucose-induced HUVEC model was cultured to verify the pro angiogenic effect of FJSJ powder active constituents treating DU. Additionally, the mechanisms by which the optimal active monomers suppress inflammation and enhance angiogenesis in DU were investigated, focusing on the JAK2/STAT3 and PI3K/AKT signaling pathways.

Results

Network pharmacology identified quercetin (Que), kaempferol (Kae), abietic acid (Aba) and acetyl-11-keto-β-boswellic acid (AKBA) as the primary active constituents of FJSJ Powder treating DU; IL6, TNF, AKT1, and VEGFA were the core targets; and anti-inflammatory effect was mainly enriched in the JAK2/STAT3 signaling pathway, while angiogenesis promotion was mainly enriched in the PI3K/AKT signaling pathway. The vitro experiments have confirmed Que, Kae, Aba, and AKBA could play important roles in anti-inflammatory and angiogenic effects, with AKBA and Aba playing important roles in anti-inflammatory and pro-angiogenic effects, respectively. AKBA can upregulate P-JAK2, P-STAT3, IL-4, and downregulate INOS protein levels to exert anti-inflammatory. Aba can upregulate the P-AKT, P-PI3K, HIF-1α, and VEGFA proteins levels to promote angiogenesis.

Conclusion

FJSJ powder promotes DU healing through dual-pathway regulation in anti-inflammatory and pro-angiogenic effects, with AKBA mediating the best anti-inflammatory activity through the JAK2/STAT3 pathway and Aba driving the strongest pro-angiogenic effects via the PI3K/AKT/HIF-1α/VEGFA axis, providing a basis for formula optimization.

目的：扶金生肌散对糖尿病溃疡的愈合有积极作用，但尚未确定其具体作用成分。方法采用网络药理学方法，对复方泻泻散治疗DU的主要成分、潜在靶点及作用机制进行研究。进一步进行体外实验验证这些发现：建立lps诱导的RAW264.7细胞模型，评估FJSJ散有效成分对DU的抗炎作用；培养高糖诱导的HUVEC模型，验证FJSJ散有效成分对DU的促血管生成作用。此外，我们还研究了最佳活性单体抑制DU炎症和促进血管生成的机制，重点研究了JAK2/STAT3和PI3K/AKT信号通路。结果网络药理学鉴定槲皮素（Que）、山奈酚（Kae）、松木酸（Aba）和乙酰-11-酮-β-乳香酸（AKBA）是治疗DU的主要有效成分；IL6、TNF、AKT1和VEGFA是核心靶点；抗炎作用主要富集于JAK2/STAT3信号通路，促血管生成作用主要富集于PI3K/AKT信号通路。体外实验证实Que、Kae、Aba和AKBA具有重要的抗炎和促血管生成作用，其中AKBA和Aba分别具有重要的抗炎和促血管生成作用。AKBA可上调P-JAK2、P-STAT3、IL-4，下调INOS蛋白水平，发挥抗炎作用。Aba可上调P-AKT、P-PI3K、HIF-1α和VEGFA蛋白水平，促进血管生成。结论fjsj散通过双通路调控抗炎和促血管生成作用促进DU愈合，其中AKBA通过JAK2/STAT3通路介导的抗炎活性最好，Aba通过PI3K/AKT/HIF-1α/VEGFA轴介导的促血管生成作用最强，为配方优化提供依据。

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引用次数: 0

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 结合网络药理学和计算方法筛选引起链球菌中毒性休克综合征的化脓性链球菌DNA聚合酶III抑制剂的apiaceae衍生植物化学物质

IF 1.3 4区化学 Q4 CHEMISTRY, ANALYTICAL

Chinese Journal of Analytical Chemistry

Pub Date : 2025-09-13 DOI: 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.

化脓性链球菌（S. pyogenes）是一种导致多种严重感染的病原体，包括链球菌中毒性休克综合征（STSS），在世界范围内构成了重大的治疗挑战。本研究旨在探索化脓性葡萄球菌DNA聚合酶III亚基β的结构和功能特性，鉴定潜在的植物化学抑制剂，并利用计算方法评估其药物样特性。成功地鉴定了化脓链球菌的DNA聚合酶III亚基β，并预测了其与蜂科60种植物化学物质的相互作用。ADMET分析表明，几种化合物具有良好的溶解度和药物相似性。α -胡萝卜素在对接研究中表现出良好的结合亲和力和良好的相互作用。此外，为了提高目标化合物的效力，进行了片段优化，从而开发了一种新的先导化合物。毒性分析显示不良反应风险低。此外，分子动力学模拟显示，α -胡萝卜素和DNA聚合酶- iii保持稳定，RMSD值低于4.3 Å。RMSF分析显示特定区域具有显著的灵活性，反映了有效的相互作用和随时间增加的稳定性。总的来说，本研究提供了化脓性葡萄球菌DNA聚合酶III亚基β及其与潜在植物化学抑制剂的相互作用的全面评估。特别是-胡萝卜素，作为一种治疗化脓性葡萄球菌感染的药物显示出了巨大的潜力。这些发现需要进一步的实验验证，以开发针对化脓性葡萄球菌的新型抗菌药物。

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引用次数: 0

Evaluation of combined paeoniflorin and glycyrrhizin therapy for ulcerative colitis in vitro and in vivo 芍药苷与甘草酸联合治疗溃疡性结肠炎的体内外评价

IF 1.3 4区化学 Q4 CHEMISTRY, ANALYTICAL

Chinese Journal of Analytical Chemistry

Pub Date : 2025-09-13 DOI: 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.

溃疡性结肠炎（UC）是一种慢性炎症性肠病，严重影响患者的生活质量。目前的治疗方法虽然对缓解症状有效，但受到副作用和疗效限制的限制。芍药苷（Paeoniflorin， PA）和甘草酸苷（glycyrrhizin， GL）均来源于中药，具有抗炎和抗氧化活性。先前的研究表明，它们的组合可能在UC治疗中具有协同作用。本研究旨在评估PA和GL联合治疗UC的疗效，并探讨其潜在机制。网络药理学分析显示，PA和GL调节多个uc相关靶点，影响炎症反应和细胞因子活性。体外实验表明，PA和GL联合使用可提高细胞活力，抑制炎症因子的产生。在葡聚糖硫酸钠（DSS）诱导的UC小鼠模型中，联合治疗显着改善了结肠长度，降低了疾病活动指数（DAI），并调节了炎症相关细胞因子水平。与传统UC治疗相比，PA和GL联合治疗更精确地靶向炎症通路。它能有效降低促炎细胞因子（IL1B、IL6和TNF），增加抗炎细胞因子（IL10）水平。本研究提高了我们对UC治疗中中药联合治疗的认识，并提供了一种有希望的新的临床策略，有可能改善UC患者的预后并减少不良反应。

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引用次数: 0

Fluoride-selective sensing by thiocarbohydrazone derivative: Combined spectroscopic and computational investigation 硫代碳腙衍生物的氟选择性传感：结合光谱和计算研究

IF 1.3 4区化学 Q4 CHEMISTRY, ANALYTICAL

Chinese Journal of Analytical Chemistry

Pub Date : 2025-09-11 DOI: 10.1016/j.cjac.2025.100629

Sarathi NATARAJAN , Ashok Kumar Saravana LOGANATHAN , Saravana Kumar MOORTHY , Satheesh Kumar NAGARAJ , Rajalakshmi RAMARAJAN

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.

研究了1,5-双（2-乙酰吡咯）硫代碳腙化学传感器作为DMSO中氟离子的双模光学化学传感器。加入氟化物后，化学传感器溶液呈现明显的颜色变化，由无色变为黄色，并伴有明显的荧光猝灭。紫外-可见（UV-vis）和荧光滴定实验证实了1:2的化学传感器-氟化物结合化学计量学，得到了Job’s plot和Benesi-Hildebrand分析的支持，关联常数在10³-10⁴（mol L-1）范围内。密度泛函理论（DFT）计算提供了对结合机制的进一步了解，揭示了NH位点的强氢键或部分去质子化以及HOMO-LUMO能隙的减小，与分子内电荷转移过程一致。化学传感器对氟化物的选择性高于其他常见的阴离子，如Cl -毒血症、Br -毒血症、I -毒血症、ClO4 -毒血症、H2PO4 -毒血症和AcO -毒血症。重要的是，该传感器在DMSO: h2o混合物中也保持了可测量的响应，这表明即使在含水环境中，氟化物识别仍然有效。综上所述，1,5-双（2-乙酰吡咯）硫代碳腙具有低检出限3.2 μ mol L-1、抗干扰能力强的特点，是一种有效的、选择性的氟检测双模化学传感器，具有潜在的实际应用价值。

{"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":"2025-09-11","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}

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