Chinese Journal of Analytical Chemistry最新文献_第4页

Synthesis, characterization, and evaluation of the antioxidant and anticancer activities of metal ion complexes with a novel 7-(3-hydroxyphenylazo)-quinolin-8-ol ligand 新型7-（3-羟基苯基偶氮）-喹啉-8-醇金属离子配合物的合成、表征及抗氧化抗癌活性评价

IF 1.3 4区化学 Q4 CHEMISTRY, ANALYTICAL

Chinese Journal of Analytical Chemistry

Pub Date : 2026-01-01 Epub Date: 2025-09-01 DOI: 10.1016/j.cjac.2025.100617

Noor T.A. AL-RUBAYE , Susan Duraid AHMED , Abbas Ali Salih AL-HAMDANI , Lubna ALHAMOUD , Wail AL  ZOUBI

A novel azo dye was prepared by reacting the diazonium salt of 3-aminophenol with 8-hydroxyquinoline and subsequently used to prepare a series of Ni⁺², Pd⁺², Pt⁺⁴, and Cu⁺² complexes. The ligand structure was characterized via¹H-and ¹³C-nuclear magnetic resonance spectroscopy. The as-synthesized materials were characterized via Fourier-transform infrared, ultraviolet‒visible, and mass spectroscopy, as well as thermo gravimetry, differential scanning calorimetry, and elemental analysis. Conductivity, magnetic susceptibility, and the metal and chloride contents of the complexes were also determined. The ligand exhibited a trigonal geometry, whereas the Cu⁺², Pd⁺², Pt⁺⁴, and Ni⁺² complexesexhibited tetrahedral, square planar, octahedral, and tetrahedral geometries, respectively. The complexes contained water within the coordination field and all of them were non-electrolytes. The effectiveness of the ligand and metal complexes in inhibiting free radicals was evaluated by analyzing their antioxidant activities using 2,2-diphenyl-1-picrylhydrazyl as the free radical and gallic acid as the standard. The ligand exhibited a higher ability to inhibit free radicals than the complexes based their IC₅₀ values. The free radical scavenging ability was in the order of: (H₂L > gallic acid > Cu⁺² > Ni⁺² > Pt⁺⁴ complex. The Pt⁺⁴ and Cu⁺² complexes were evaluated as anticancer agents against theMCF-7cells using different concentrations (7.4, 22.22, 66.66, 200, and 600 µg/mL). The Pt⁺⁴ complex exhibited a lower IC₅₀ value (147.61 µg/mL) than the Cu(II) complex(152.91 µg/mL), indicating its higher inhibition ability.

以3-氨基酚重氮盐与8-羟基喹啉反应制备了一种新型偶氮染料，并用于制备一系列Ni+2、Pd+2、Pt+4和Cu+2配合物。通过核磁共振波谱对配体结构进行了表征。通过傅里叶变换红外、紫外可见、质谱、热重、差示扫描量热和元素分析对合成的材料进行了表征。测定了配合物的电导率、磁化率、金属和氯化物含量。配体为三角形，而Cu+2、Pd+2、Pt+4和Ni+2配合物分别为四面体、方形平面、八面体和四面体。配合物在配位场内均含水，均为非电解质。以2,2-二苯基-1-苦基酰肼为自由基，没食子酸为标准，分析其抗氧化活性，评价配体和金属配合物对自由基的抑制作用。基于IC50值，配体表现出比配合物更高的抑制自由基的能力。对自由基的清除能力排序为：H2L >；没食子酸>； Cu+2 > Ni+2 >； Pt+4配合物。Pt+4和Cu+2配合物在不同浓度（7.4、22.22、66.66、200和600µg/mL）下对themcf -7细胞具有抗癌作用。Pt+4配合物的IC50值（147.61µg/mL）低于Cu（II）配合物（152.91µg/mL），表明其具有较高的抑制能力。

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引用次数: 0

Research on the precise design of lung cancer-specific receptors and intelligent optimization strategies for sensing interfaces based on the fusion technology of chemical sensors and generative AI 基于化学传感器与生成式人工智能融合技术的肺癌特异性受体精准设计及传感接口智能优化策略研究

IF 1.3 4区化学 Q4 CHEMISTRY, ANALYTICAL

Chinese Journal of Analytical Chemistry

Pub Date : 2026-01-01 Epub Date: 2025-07-22 DOI: 10.1016/j.cjac.2025.100599

Yang Yu , Dingqi Li , Guilin Song , Yan Gao , Dong Wang , Chongcheng Xi , Quansheng Feng

Lung cancer is one of the deadliest malignant tumors globally, and innovative early diagnostic technologies are crucial for improving patient prognosis. This study innovatively integrates chemical sensors with generative artificial intelligence (AI) technologies to construct a research paradigm for the intelligent design of lung cancer-specific receptors and the optimization of sensor interfaces. In terms of technological innovation, on the one hand, an electrochemical sensing system based on nano-composite materials and an optical enhancement detection platform are built to achieve ultra-trace detection of lung cancer markers, aiming to break through the sensitivity bottleneck of traditional methods; On the other hand, multi-modal generative models are utilized to deeply mine multi-omics data, designing intelligent receptors with topological adaptability, significantly improving the accuracy and binding efficiency of biomolecule recognition. Clinical validation results show that this technology greatly enhances diagnostic efficacy in early lung cancer screening, and personalized treatment strategies based on AI effectively extend patient survival. In terms of technical translation and application, the developed portable detection devices and wearable monitoring technologies can reduce detection costs, providing a widely applicable screening solution for areas with limited medical resources. The study also reveals core challenges such as the explainability of generative AI and the environmental stability of sensors, proposing forward-looking directions such as quantum-biological interface integration and biomimetic adaptive sensing. This research establishes a new paradigm of "intelligent perception- dynamic optimization-precise intervention" for early lung cancer diagnosis, with significant clinical translational value.

肺癌是全球最致命的恶性肿瘤之一，创新的早期诊断技术对于改善患者预后至关重要。本研究创新性地将化学传感器与生成式人工智能（AI）技术相结合，构建了肺癌特异性受体的智能设计和传感器接口优化的研究范式。在技术创新方面，一方面，构建基于纳米复合材料的电化学传感系统和光学增强检测平台，实现肺癌标志物的超痕量检测，突破传统方法的灵敏度瓶颈；另一方面，利用多模态生成模型对多组学数据进行深度挖掘，设计具有拓扑适应性的智能受体，显著提高生物分子识别的准确性和结合效率。临床验证结果表明，该技术大大提高了早期肺癌筛查的诊断效能，基于AI的个性化治疗策略有效延长了患者的生存期。在技术转化和应用方面，开发的便携式检测设备和可穿戴式监测技术可以降低检测成本，为医疗资源有限的地区提供广泛适用的筛查解决方案。研究还揭示了生成式人工智能的可解释性、传感器的环境稳定性等核心挑战，提出了量子-生物界面集成、仿生自适应传感等前瞻性方向。本研究为肺癌早期诊断建立了“智能感知-动态优化-精准干预”的新范式，具有重要的临床转化价值。

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引用次数: 0

Targeted Isolation of Glycyrrhizic Acid from the Phloem of Glycyrrhiza glabra via Macroporous Resin 大孔树脂定向分离光甘草韧皮部中的甘草酸

4区化学 Q4 CHEMISTRY, ANALYTICAL

Chinese Journal of Analytical Chemistry

Pub Date : 2026-01-01 DOI: 10.1016/j.cjac.2026.100701

XueBing Li, LiWei Zhao, Qingqi Feng, JianLong Ma

Glycyrrhizic acid (GA), the primary bioactive triterpenoid saponin in Glycyrrhiza glabra (licorice), is widely utilized in pharmaceutical formulations. Conventional extraction methods utilizing whole licorice slices is often inefficient due to complex matrix interference from the xylem and periderm. Initial analysis revealed that the distribution of GA is uneven, with phloem tissue serving as the primary storage site (accounting for 56.82 % of the total content) compared to xylem and periderm. Consequently, phloem-specific extraction was adopted to minimize matrix interference. By selectively using phloem tissue as the feedstock, we minimized the initial load of lignin and pigments. Subsequently, five macroporous adsorption resins were screened for purification, with HPD-400 exhibiting superior adsorption capacity (37.35 mg/g at 25°C) and adsorption kinetics. Optimization experiments indicated that adsorption was maximized at pH 2.0, driven by hydrophobic interactions with the undissociated GA molecules. Furthermore, a stability-preserving gradient elution protocol using neutral ethanol (30 % wash/70 % accumulate) was developed to avoid the hydrolysis and isomerization risks associated with alkaline modifiers. Under these optimized conditions, the phloem-derived GA was purified to 82.53 %±2.64 %. This study demonstrates that targeted phloem extraction combined with resin chromatography offers a streamlined for producing high-purity GA.

甘草酸（Glycyrrhizic acid， GA）是甘草酸（Glycyrrhiza glabra）中主要的生物活性三萜皂苷，被广泛应用于药物制剂中。传统的提取方法利用整个甘草片往往是低效的，由于复杂的基质干扰从木质部和周皮。初步分析表明，赤霉素的分布不均匀，韧皮部是赤霉素的主要贮藏部位，占总含量的56.82%，木质部和周皮次之。因此，采用韧皮部特异性提取来减少基质干扰。通过选择性地使用韧皮部组织作为原料，我们最小化了木质素和色素的初始负荷。随后，筛选了5种大孔吸附树脂进行纯化，其中HPD-400具有较好的吸附能力（25℃时为37.35 mg/g）和吸附动力学。优化实验表明，在pH为2.0时，与未解离的GA分子的疏水相互作用使吸附达到最大。此外，研究人员开发了一种使用中性乙醇（30%洗涤/ 70%积累）的保持稳定性的梯度洗脱方案，以避免与碱性改性剂相关的水解和异构化风险。在此优化条件下，韧皮部源性GA的纯化率为82.53%±2.64%。本研究表明，韧皮部定向提取结合树脂层析为生产高纯度赤霉素提供了一条流水线。

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引用次数: 0

Gexia Zhuyu decoction alleviates carbon tetrachloride-induced hepatic fibrosis in mice: Mechanistic insights from integrated network analysis and experimental validation analysis 葛夏竹骨汤减轻四氯化碳所致小鼠肝纤维化：综合网络分析和实验验证分析的机制见解

IF 1.3 4区化学 Q4 CHEMISTRY, ANALYTICAL

Chinese Journal of Analytical Chemistry

Pub Date : 2025-12-01 Epub Date: 2025-08-07 DOI: 10.1016/j.cjac.2025.100610

Zhehui XU , Linlang HUANG , Chen ZHU , Shilu KOU , Wenya XING , Xiaoyu SU , Ying LIU , Shibing CAO , Zhengming DENG

Gexia Zhuyu Decoction (GXZYD) is a classic Chinese medicine formula with significant efficacy in alleviating fibrosis. Remarkably, despite the established link between anti - angiogenesis, the PI3K/AKT signaling pathway, and the advancement of hepatic fibrosis (HF), it is still uncertain whether GXZYD achieves its anti - fibrotic effects by regulating these pathways. This study aimed to verify the potential mechanism by which GXZYD fights against HF through network analysis and experiments. The results of the network analysis analyses indicated that phosphatidylinositol 3-kinase/protein kinase B (PI3K/AKT) signaling is a pivotal regulatory pathway through which GXZYD alleviates HF and may exhibit anti-angiogenesis properties and reduce liver damage and collagen fiber formation. First, the efficacy of GXZYD in the treatment of early - stage heart failure was established. Subsequently, during the subsequent analysis, it was found that GXZYD effectively alleviated liver injury and reduced the accumulation of collagen, with an effect similar to that of colchicine. This research noted a decrease in the quantities of alanine aminotransferase (ALT) and aspartate aminotransferase (AST), along with a reduction in the levels of type IV collagen (Col - IV), laminin (LN), hyaluronic acid (HA), and procollagen type III (PC - III). Further analysis using pathological staining revealed improvements in hepatocellular necrosis and fibrous septa formation. Additionally, GXZYD enhanced the expression of CD31 and LYVE1 in relevant blood vessels and reduced the fenestration of liver sinusoidal endothelial cells (LSECs). The utilization of the agonist 740Y-P negated the protective impacts of GXZYD on anti - angiogenesis, the lessening of liver impairment, and the suppression of liver collagen accumulation. GXZYD mitigated early - stage liver fibrosis by impeding the PI3K/AKT signaling pathway, minimizing liver damage, regulating collagen deposition, and rejuvenating sinusoidal capillaries.

葛夏竹骨汤是一种具有显著缓解纤维化疗效的经典中药方剂。值得注意的是，尽管抗血管生成、PI3K/AKT信号通路与肝纤维化（HF）进展之间建立了联系，但GXZYD是否通过调节这些通路实现其抗纤维化作用仍不确定。本研究旨在通过网络分析和实验验证GXZYD抗HF的潜在机制。网络分析结果表明，磷脂酰肌醇3-激酶/蛋白激酶B （PI3K/AKT）信号通路是GXZYD缓解HF的关键调控通路，可能具有抗血管生成特性，减少肝损伤和胶原纤维形成。首先，确定了中药加味散治疗早期心力衰竭的疗效。随后，在后续分析中发现，GXZYD能有效减轻肝损伤，减少胶原的积累，其作用与秋水仙碱相似。该研究注意到丙氨酸转氨酶（ALT）和天冬氨酸转氨酶（AST）的数量减少，以及IV型胶原蛋白（Col - IV）、层粘连蛋白（LN）、透明质酸（HA）和III型前胶原蛋白（PC - III）水平的降低。进一步的病理染色分析显示肝细胞坏死和纤维间隔形成的改善。此外，GXZYD还能增强相关血管中CD31和LYVE1的表达，降低肝窦内皮细胞（LSECs）的开窗率。使用激动剂740Y-P后，GXZYD的抗血管生成、减轻肝损害和抑制肝胶原积累的保护作用被否定。GXZYD通过阻断PI3K/AKT信号通路、减少肝损伤、调节胶原沉积和恢复窦状毛细血管来减轻早期肝纤维化。

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引用次数: 0

Expanding insights on immune cells and insomnia: A Mendelian randomization study using updated data 扩展免疫细胞和失眠的见解：使用最新数据的孟德尔随机化研究

IF 1.3 4区化学 Q4 CHEMISTRY, ANALYTICAL

Chinese Journal of Analytical Chemistry

Pub Date : 2025-12-01 Epub Date: 2025-08-05 DOI: 10.1016/j.cjac.2025.100608

Xu ZHANG , Shasha ZHANG , Shanzhong TAN , Lizhong GUO

Insomnia is a prevalent sleep disorder associated with cognitive impairments, mood disturbances, and increased risks of cardiovascular and psychiatric conditions. Emerging evidence suggests that immune dysregulation contributes significantly to insomnia pathogenesis; however, the causal roles of specific immune cell phenotypes remain unclear. We employed a bidirectional two-sample Mendelian randomization (MR) approach to assess causal associations between 731 immune cell traits and insomnia risk. Genetic instrumental variables for immune phenotypes were derived from genome-wide association studies (GWAS) of 3757 Sardinian participants, and insomnia data were obtained from the FinnGen consortium (Release R10), including 4801 cases and 405229 controls. Primary analyses utilized inverse-variance weighted regression, with sensitivity analyses conducted via MR-Egger, weighted median, and MR-PRESSO methods. After false discovery rate correction, 14 immune cell phenotypes showed significant associations with insomnia. Specifically, elevated levels of activated IgD⁻CD38^bright B cells (OR = 1.043, 95% CI: 1.001–1.088, p = 0.045), CD40⁺CD86⁺ dendritic cells, and CD14⁺ intermediate monocytes were positively associated with insomnia risk, whereas increased CD8 expression on regulatory CD28⁻CD8^bright T cells showed protective effects (OR = 0.918, 95% CI: 0.851–0.990, p = 0.037). Robustness checks revealed minimal pleiotropy, and reverse MR analyses did not detect significant causal effects of insomnia liability on immune traits. These findings clarify a unidirectional causal relationship, highlighting activated B cells and dendritic cells as potential inflammatory mediators involved in insomnia, and regulatory T cell subsets as protective factors. Our results provide novel immunological insights into insomnia and suggest potential targets for therapeutic interventions.

失眠是一种普遍的睡眠障碍，与认知障碍、情绪障碍以及心血管和精神疾病风险增加有关。越来越多的证据表明，免疫失调在失眠发病机制中起着重要作用；然而，特异性免疫细胞表型的因果作用仍不清楚。我们采用双向双样本孟德尔随机化（MR）方法来评估731种免疫细胞特征与失眠风险之间的因果关系。免疫表型的遗传工具变量来自3757名撒丁岛参与者的全基因组关联研究（GWAS），失眠数据来自FinnGen联盟（Release R10），包括4801例病例和405229例对照。初步分析采用反方差加权回归，敏感度分析采用MR-Egger、加权中位数和MR-PRESSO方法。在错误发现率校正后，14种免疫细胞表型显示与失眠有显著关联。具体来说，IgD - CD38^bright B细胞（OR = 1.043, 95% CI: 1.001-1.088, p = 0.045）、CD40 + CD86 +树突状细胞和CD14 +中间细胞水平升高与失眠风险呈正相关，而CD8在调节性CD28 - CD8^bright T细胞上表达增加具有保护作用（OR = 0.918, 95% CI: 0.851-0.990, p = 0.037）。鲁棒性检查显示最小的多效性，反向MR分析未发现失眠倾向对免疫性状的显著因果影响。这些发现阐明了一种单向的因果关系，强调了活化的B细胞和树突状细胞是参与失眠的潜在炎症介质，而调节性T细胞亚群是保护因子。我们的研究结果为失眠提供了新的免疫学见解，并提出了治疗干预的潜在目标。

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引用次数: 0

Molecular dynamics simulations and reverse docking approaches for identification of novel drug candidates against Aeromonas hydrophila 分子动力学模拟和反向对接方法鉴定抗嗜水气单胞菌的新候选药物

IF 1.3 4区化学 Q4 CHEMISTRY, ANALYTICAL

Chinese Journal of Analytical Chemistry

Pub Date : 2025-12-01 Epub Date: 2025-09-01 DOI: 10.1016/j.cjac.2025.100616

Marufatuzzahan Marufatuzzahan , Shovan Mondal , Tanjin Barketullah Robin , Maruf Raihan , Atia Toureen , Md․ Tamzidul Alam , Dilruba Afrin

Aeromonas hydrophila (A. hydrophila) is a deadly pathogen which has the ability to spread disease to mammals, birds, and aquatic animals, resulting in severe zoonotic infections and high mortality rates. The growing prevalence of multidrug resistance among this bacterium has rendered many conventional antibiotics ineffective, emphasizing the critical need for novel therapeutic strategies. Natural compounds are a promising alternative because of their potential efficacy and lower toxicity when compared to synthetic medications. The aim of this study is to identify and evaluate natural metabolites as potential drug candidates against A. hydrophila using computational in silico methods. We assessed 100 plant metabolites for antibacterial activity, specifically targeting sensor histidine kinase (SHK) and UDP proteins that are critical for the pathogen's survival. Apigenin, Withaferin A, Kaempferol, and Norwogenin outperformed the others as pathogen inhibitors. Their binding affinities were compared to the control drug ciprofloxacin, and the top metabolites demonstrated significantly higher binding affinities. Among the top candidates, Withaferin A had a binding energy of −9.8 kcal/mol with SHK protein, which exceeded ciprofloxacin's binding energy of −7.7 kcal/mol. Molecular dynamics simulations confirmed the stability of these complexes, especially Apigenin, which had a low root mean square deviations (RMSD) of 0.3 nm over 100 ns. Additionally, all four metabolites met Lipinski's rule of five, indicating favorable therapeutic-like properties. The toxicity assessment reveals the candidates to be non-toxic, non-irritant, non-allergen and safe for medication. This study opens up possibilities for developing effective treatments for A. hydrophila. However, it is imperative to evaluate in-vivo trials to further analyze the efficiency and toxicity of these compounds.

嗜水气单胞菌是一种致命的病原体，它能够将疾病传播给哺乳动物、鸟类和水生动物，导致严重的人畜共患感染和高死亡率。这种细菌中越来越普遍的多药耐药性使得许多传统抗生素无效，强调了对新治疗策略的迫切需要。与合成药物相比，天然化合物具有潜在的疗效和较低的毒性，是一种很有前途的替代品。本研究的目的是利用计算机方法鉴定和评估天然代谢物作为潜在的抗嗜水单胞杆菌候选药物。我们评估了100种植物代谢物的抗菌活性，特别针对对病原体存活至关重要的传感器组氨酸激酶（SHK）和UDP蛋白。芹菜素、Withaferin A、山奈酚和Norwogenin作为病原体抑制剂的效果优于其他药物。与对照药物环丙沙星的结合亲和力进行比较，顶端代谢物的结合亲和力显著提高。在候选药物中，Withaferin A与SHK蛋白的结合能为−9.8 kcal/mol，超过环丙沙星的结合能−7.7 kcal/mol。分子动力学模拟证实了这些配合物的稳定性，尤其是芹菜素，在100 ns内具有较低的均方根偏差（RMSD）为0.3 nm。此外，所有四种代谢物都符合Lipinski的五项规则，表明有利的治疗样特性。毒性评估表明候选药物无毒、无刺激、无过敏原，可安全用药。这项研究为开发有效的治疗嗜水单胞杆菌开辟了可能性。然而，为了进一步分析这些化合物的效率和毒性，有必要进行体内试验。

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引用次数: 0

Rational design of MMP-independent fluorescent probe for in vivo visualization of mitochondrial viscosity in fatty liver and cancer models 合理设计不依赖mmp的荧光探针，用于脂肪肝和肿瘤模型线粒体粘度的体内可视化

IF 1.3 4区化学 Q4 CHEMISTRY, ANALYTICAL

Chinese Journal of Analytical Chemistry

Pub Date : 2025-12-01 Epub Date: 2025-09-11 DOI: 10.1016/j.cjac.2025.100630

Xiaodong WANG , Zonghui LIU , Yinuo YAN , Minglu LI , Hongle AN , Hui WANG , Bingchun XUE

Unraveling the intrinsic correlation between disease and mitochondrial viscosity presents a significant challenge. Traditional mitochondrial viscosity probes, which depend on mitochondrial membrane potential (MMP), within the context of disease-related physiology and pathology, the decline of MMP in response to varying biological conditions can diminish the electrostatic forces binding probes to mitochondria. As a result, these probes are susceptible to diffusing away from the mitochondrial matrix, leading to unreliable detection outcomes and spatiotemporal data. To date, the visualization of abnormal mitochondrial viscosity in clinical samples from cancer patients has not been achieved. To overcome this pressing challenge, we have meticulously synthesized a potent mitochondrial immobilization and viscosity-sensitive fluorescent probe bearing a lengthy alkyl chain (M-KZ-C8). This probe comprises a carbazole moiety serving as an electron donor (D) and an indole group functioning as an electron acceptor (A), thus adopting a classical d-A molecular structure. Utilizing the twisted intramolecular charge transfer, M-KZ-C8 exhibits exceptional sensitivity to viscosity fluctuations. Moreover, we have observed that M-KZ-C8 possesses an impressive capability for precisely monitoring mitochondrial viscosity changes within living cells, unaffected by alterations in MMP. Leveraging M-KZ-C8, we have successfully imaged heightened mitochondrial viscosity in fatty liver and cancerous tissues. Remarkably, the probe has achieved the visualization of mitochondrial viscosity not only at tissue and organ levels but also in surgical specimens from clinical cancer patients for the first time, heralding its vast potential for clinical diagnosis of human cancers. These attributes render M-KZ-C8 an efficacious diagnostic tool for the precise detection, unwavering fidelity, and prolonged imaging of diseases associated with mitochondrial viscosity.

揭示疾病与线粒体黏度之间的内在相关性是一项重大挑战。传统的线粒体粘度探针依赖于线粒体膜电位（MMP），在疾病相关的生理和病理背景下，MMP在不同生物条件下的下降可以减少将探针与线粒体结合的静电力。因此，这些探针容易扩散远离线粒体基质，导致不可靠的检测结果和时空数据。迄今为止，尚未实现癌症患者临床样品中异常线粒体粘度的可视化。为了克服这一紧迫的挑战，我们精心合成了一种具有长烷基链（M-KZ-C8）的强效线粒体固定化和粘度敏感荧光探针。该探针包括咔唑基团作为电子给体(D)和吲哚基团作为电子受体(a)，因此采用经典的D - a分子结构。利用扭曲的分子内电荷转移，M-KZ-C8对粘度波动表现出异常的敏感性。此外，我们观察到M-KZ-C8具有精确监测活细胞内线粒体粘度变化的令人印象深刻的能力，不受MMP改变的影响。利用M-KZ-C8，我们成功成像了脂肪肝和癌组织中线粒体粘度升高。值得注意的是，该探针不仅在组织和器官水平上实现了线粒体粘度的可视化，而且首次在临床癌症患者的手术标本中实现了线粒体粘度的可视化，预示着其在人类癌症临床诊断中的巨大潜力。这些特性使M-KZ-C8成为一种有效的诊断工具，用于精确检测、不动摇的保真度和与线粒体黏度相关的疾病的长时间成像。

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引用次数: 0

A systems perspective on ribavirin-induced hemolytic anemia: From network toxicology to atomic-level simulations 利巴韦林诱导的溶血性贫血的系统视角：从网络毒理学到原子水平模拟

IF 1.3 4区化学 Q4 CHEMISTRY, ANALYTICAL

Chinese Journal of Analytical Chemistry

Pub Date : 2025-12-01 Epub Date: 2025-11-07 DOI: 10.1016/j.cjac.2025.100672

Xumeng Shi , Shijia Lu , Guangman Zhu , Tianjiao Cui , Shunhang Wu , Mengdan Sang , Yiran Zhen , Xue Yang , Huaying Du , Miaoyan Han , Mengjia Yan , Jinle Wang , Yutong Zhang , Jiying Du

Objective

The molecular mechanisms underlying ribavirin (RBV)-induced hemolytic anemia remain incompletely understood. Current research predominantly addresses individual targets or pathways, lacking a comprehensive integration of multi-target interaction networks. This study employs a combination of network toxicology (NT), multi-scale molecular dynamics (MD) simulation techniques, and in vitro experiments to conduct an in-depth analysis of the multi-target mechanisms responsible for RBV-induced hemolytic anemia. Methods: A multi-scale biological molecular network model was developed utilizing NT. Multi-scale molecular simulations were employed to integrate calculations across various temporal and spatial scales. This approach was complemented by red blood cell hemolysis assays, liquid chromatography-tandem mass spectrometry (LC-MS/MS) quantitative analysis, and circular dichroism (CD) spectroscopy experiments, thereby elucidating the hierarchical patterns of molecular behaviors that contribute to RBV-induced hemolytic anemia across multiple scales. Results: The findings demonstrated that RBV/triphenyl ribavirin (RTP) disrupts the function of the Band 3 protein, inhibits glucose-6-phosphate dehydrogenase (G6PD) activity, induces oxidative stress, and triggers apoptotic pathways, ultimately resulting in the rupture of red blood cells. The integration of multi-scale data corroborated the “drug accumulation-oxidative stress-cell death” three-stage damage model, offering a quantitative characterization framework from atomic to systemic levels for elucidating the toxicity mechanism of nucleoside analogues. This approach advances the application of analytical toxicology in the evaluation of drug safety.

目的利巴韦林（RBV）致溶血性贫血的分子机制尚不完全清楚。目前的研究主要针对单个靶点或通路，缺乏多靶点相互作用网络的全面整合。本研究采用网络毒理学（network toxicology， NT）、多尺度分子动力学（multi-scale molecular dynamics， MD）模拟技术和体外实验相结合的方法，深入分析rbv诱导溶血性贫血的多靶点机制。方法：利用NT建立了一个多尺度生物分子网络模型，采用多尺度分子模拟方法整合不同时空尺度的计算结果。该方法与红细胞溶血试验、液相色谱-串联质谱（LC-MS/MS）定量分析和圆二色性（CD）光谱实验相结合，从而阐明了rbv诱导的溶血性贫血在多个尺度上的分子行为的层次模式。结果：RBV/triphenyl ribavirin （RTP）可破坏Band 3蛋白功能，抑制葡萄糖-6-磷酸脱氢酶（G6PD）活性，诱导氧化应激，触发凋亡通路，最终导致红细胞破裂。多尺度数据的整合证实了“药物积累-氧化应激-细胞死亡”三阶段损伤模型，为阐明核苷类似物的毒性机制提供了从原子到系统水平的定量表征框架。该方法促进了分析毒理学在药物安全性评价中的应用。

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引用次数: 0

Exploring the mechanism of action of Maxing Xiongting mixture in the treatment of hypoxic pulmonary hypertension based on network pharmacology and molecular dynamics simulation 基于网络药理学和分子动力学模拟，探讨麻杏雄亭合剂治疗低氧性肺动脉高压的作用机制

IF 1.3 4区化学 Q4 CHEMISTRY, ANALYTICAL

Chinese Journal of Analytical Chemistry

Pub Date : 2025-12-01 Epub Date: 2025-10-19 DOI: 10.1016/j.cjac.2025.100657

Bo PENG , Xiangjin WANG , Jiayi HE , Lijiao WU , Juxiang LI , Wangjuejue ZHANG

Hypoxic pulmonary hypertension (HPH) is a serious circulatory disease caused mainly by long-term chronic hypoxia-induced vasoconstriction and remodelling of the pulmonary arteries, with high morbidity and poor prognosis. Despite our understanding of the pathophysiology and treatment of HPH, there are currently no effective targeted drugs for this disease. Maxing Xiongting mixture (MXXTM) is a commonly used herbal formula for the treatment of HPH. However, the specific components and molecular mechanisms of MXXTM for the treatment of HPH are unknown. The aim of this study was to explore the effects and potential mechanisms of MXXTM on HPH using network pharmacology, molecular docking and molecular dynamics (MD) simulations. The database search yielded 29 active compounds and 203 cross-targets, and identified quercetin, kaempferol, luteolin and isorhamnetin as key compounds. Protein-protein interaction (PPI) topology analysis identified AKT1, TNF, IL6, TP53, IL1B and PTGS2 as core targets. Enrichment analysis showed that the effects of MXXTM were mediated by inflammatory response, OS, vascular remodelling, apoptosis and value addition, and PI3K-Akt signalling pathway. In addition, molecular docking and MD simulations demonstrated good binding capacity between the compounds and the core targets. Among them, TP53-isorhamnetin had the lowest binding free energy (−94.341 kJ/mol). This study suggests that MXXTM may exert potential regulatory effects on HPH through a multi-component, multi-target, and multi-pathway approach. However, these conclusions require further validation through subsequent in vivo and in vitro studies.

低氧性肺动脉高压（HPH）是一种严重的循环系统疾病，主要由长期慢性缺氧引起的肺动脉血管收缩和重塑引起，发病率高，预后差。尽管我们了解HPH的病理生理和治疗方法，但目前还没有针对这种疾病的有效靶向药物。马兴雄庭合剂（MXXTM）是治疗HPH的常用中药配方。然而，MXXTM治疗HPH的具体成分和分子机制尚不清楚。本研究旨在通过网络药理学、分子对接和分子动力学（MD）模拟，探讨MXXTM对HPH的影响及其可能机制。数据库检索得到29个活性化合物和203个交叉靶点，鉴定出槲皮素、山奈酚、木犀草素和异鼠李素为关键化合物。蛋白-蛋白相互作用（PPI）拓扑分析确定AKT1、TNF、IL6、TP53、IL1B和PTGS2为核心靶点。富集分析表明，MXXTM的作用是通过炎症反应、OS、血管重构、凋亡和增值以及PI3K-Akt信号通路介导的。此外，分子对接和MD模拟表明化合物与核心靶点具有良好的结合能力。其中tp53 -异鼠李素的结合自由能最低，为- 94.341 kJ/mol。本研究提示MXXTM可能通过多组分、多靶点、多途径对HPH发挥潜在的调节作用。然而，这些结论需要通过随后的体内和体外研究进一步验证。

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引用次数: 0

Selective enrichment and rapid determination of malachite green in aquaculture water using magnetic molecularly imprinted dispersive SPE coupled to SERS-PLS 磁性分子印迹分散固相萃取- SERS-PLS法在水产养殖水中选择性富集及快速测定孔雀石绿

4区化学 Q4 CHEMISTRY, ANALYTICAL

Chinese Journal of Analytical Chemistry

Pub Date : 2025-12-01 DOI: 10.1016/j.cjac.2025.100687

Weixin Liang, Wang Chang, Yumei Song, J. C. A. Huang, Z. Liao, Yongqian Lei, Pengran Guo

We report a rapid method for the selective enrichment and sensitive detection of malachite green (MG) in aquaculture water. Magnetic molecularly imprinted polymers (MMIPs) prepared via Pickering-emulsion polymerization were employed in a magnetic dispersive SPE workflow prior to surface-enhanced Raman spectroscopy (SERS). Partial least squares (PLS) models were built on preprocessed SERS spectra to predict MG concentrations. The optimised model achieved excellent linearity (R train =0.9897; R test =0.9836), a detection limit of 0.19 ng/mL, and spike recoveries of 80 to 110% in real aquaculture water. Results were benchmarked against HPLC, showing good agreement. The method integrates selective preconcentration with portable SERS readout, enabling on-site MG screening with high sensitivity and short turnaround. The method demonstrated good robustness and accuracy under the optimized pH, adsorption time, and MMIPs mass conditions. This combined MI-MDSPE/SERS-PLS strategy provides a practical route for rapid monitoring of MG in aquaculture settings.

报道了一种水产养殖水体中孔雀石绿（MG）的快速富集和灵敏检测方法。在表面增强拉曼光谱（SERS）之前，通过Pickering-emulsion聚合法制备磁性分子印迹聚合物（MMIPs）。在预处理后的SERS光谱上建立偏最小二乘（PLS）模型来预测MG浓度。优化后的模型具有良好的线性关系（R列=0.9897；R检验=0.9836），检出限为0.19 ng/mL，在真实养殖水体中的峰回收率为80 ~ 110%。结果与高效液相色谱法相比较，结果吻合较好。该方法将选择性预浓缩与便携式SERS读数相结合，使现场MG筛选具有高灵敏度和短周期。在优化的pH、吸附时间和MMIPs质量条件下，该方法具有良好的稳健性和准确性。这种联合MI-MDSPE/SERS-PLS策略为水产养殖环境中MG的快速监测提供了一条实用的途径。

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引用次数: 0