Chinese Journal of Analytical Chemistry最新文献

{"title":"Mechanisms of kaempferol treatment for oral submucosal fibrosis: A network pharmacology and molecular docking study","authors":"Shuxin FU ,&nbsp;Fangping DENG ,&nbsp;Dandan LI ,&nbsp;Shuo QI ,&nbsp;Xiaoyi ZHANG ,&nbsp;Hong ZOU ,&nbsp;Qun Li","doi":"10.1016/j.cjac.2025.100618","DOIUrl":"10.1016/j.cjac.2025.100618","url":null,"abstract":"<div><div>Through integrated network pharmacology and molecular docking techniques, this investigation elucidated the potential mechanisms of kaempferol in treating oral submucosal fibrosis. Related genes were screened in the appropriate databases, and there were 94 cross-gene overlaps between 518 target proteins of kaempferol and 969 potential targets of oral submucous fibrosis. 10 core targets were pinpointed by analyzing the PPI network topology of 94 targets, including MMP9, IL6, TNF, ALB, and so on. GO and KEGG enrichment analysis demonstrated that kaempferol affects oral submucosal fibrosis mainly by mediating TNF, IL-17, TLR, PI3K-AKT, and other pathways. Molecular docking utilizing AutoDock Vina 4.2 software indicated that kaempferol had strong binding energy to all core targets. Kaempferol treats oral submucosal fibrosis by targeting multiple key target genes and regulating TNF, IL-17, and other signaling pathways, reflecting the multi-target, multi-pathway nature of kaempferol's antifibrotic effects.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"54 1","pages":"Article 100618"},"PeriodicalIF":1.3,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145880810","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}

{"title":"Serum metabolomics study on treatment effects of ulcerative colitis of Hudichangrong capsule (HDCRC) in DSS-induced mice","authors":"Jingjing LIU ,&nbsp;Wenbin SUN ,&nbsp;Shusen LIU ,&nbsp;Xiaoyu HAN ,&nbsp;Hanxue ZHAO ,&nbsp;Xinyu MA ,&nbsp;Beilei XU ,&nbsp;Jing LIU","doi":"10.1016/j.cjac.2025.100621","DOIUrl":"10.1016/j.cjac.2025.100621","url":null,"abstract":"<div><h3>Objectives</h3><div>Hudichangrong capsule (HDCRC) is a clinical commonly used formula with obvious curative effects on ulcerative colitis (UC), but its endogenous metabolic mechanism about UC intervention remains largely unknown so far.</div></div><div><h3>Methods</h3><div>To study the difference of serum metabolism between HDCRC group and UC group, the UC mice model was induced by DSS, and DAI score, weight and pathological degree of intestinal inflammation were used to assess the effect of HDCRC, of which the serum chemical components were characterized in advance. Then serum untargeted metabolomics based on ultra-performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry (UPLC-QTOF-MS/MS) was established to collect the metabolic profiles of mice and explore the metabolic changes that occurred after HDCRC treatment, followed by principal component analysis (PCA) and orthogonal projection to latent structures squares-discriminant analysis (OPLS-DA).</div></div><div><h3>Results</h3><div>The PCA model revealed significant differences among the animal groups, and OPLS-DA identified HDCRC-induced changes of 38 potential biomarkers mainly involved in amino acid metabolism, including phenylalanine, tyrosine and tryptophan biosynthesis, and alanine, aspartate and glutamate metabolism. The results implied that endogenous metabolic processes might play a vital role in the treatment progress of UC by HDCRC. Our study also demonstrates that 73 chemical constituents of serum such as emodin, emodin-1-O-glucoside, galloyl-piceid, liquiritigenin and liquiritin with potential treatment effects activity on UC, which exert their therapeutic effects by multiple mechanisms and might be related to their endogenous metabolism.</div></div><div><h3>Conclusion</h3><div>We identified amino acid metabolites associated with UC therapy by HDCRC.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"54 1","pages":"Article 100621"},"PeriodicalIF":1.3,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145837682","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}

{"title":"Synthesis, characterization, and evaluation of the antioxidant and anticancer activities of metal ion complexes with a novel 7-(3-hydroxyphenylazo)-quinolin-8-ol ligand","authors":"Noor T.A. AL-RUBAYE ,&nbsp;Susan Duraid AHMED ,&nbsp;Abbas Ali Salih AL-HAMDANI ,&nbsp;Lubna ALHAMOUD ,&nbsp;Wail AL  ZOUBI","doi":"10.1016/j.cjac.2025.100617","DOIUrl":"10.1016/j.cjac.2025.100617","url":null,"abstract":"<div><div>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 &gt; gallic acid &gt; Cu⁺² &gt; Ni⁺² &gt; 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.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"54 1","pages":"Article 100617"},"PeriodicalIF":1.3,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145837680","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}

{"title":"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","authors":"Yang Yu ,&nbsp;Dingqi Li ,&nbsp;Guilin Song ,&nbsp;Yan Gao ,&nbsp;Dong Wang ,&nbsp;Chongcheng Xi ,&nbsp;Quansheng Feng","doi":"10.1016/j.cjac.2025.100599","DOIUrl":"10.1016/j.cjac.2025.100599","url":null,"abstract":"<div><div>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.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"54 1","pages":"Article 100599"},"PeriodicalIF":1.3,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145837683","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}

{"title":"Gexia Zhuyu decoction alleviates carbon tetrachloride-induced hepatic fibrosis in mice: Mechanistic insights from integrated network analysis and experimental validation analysis","authors":"Zhehui XU ,&nbsp;Linlang HUANG ,&nbsp;Chen ZHU ,&nbsp;Shilu KOU ,&nbsp;Wenya XING ,&nbsp;Xiaoyu SU ,&nbsp;Ying LIU ,&nbsp;Shibing CAO ,&nbsp;Zhengming DENG","doi":"10.1016/j.cjac.2025.100610","DOIUrl":"10.1016/j.cjac.2025.100610","url":null,"abstract":"<div><div>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.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 12","pages":"Article 100610"},"PeriodicalIF":1.3,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145621582","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}

{"title":"Expanding insights on immune cells and insomnia: A Mendelian randomization study using updated data","authors":"Xu ZHANG ,&nbsp;Shasha ZHANG ,&nbsp;Shanzhong TAN ,&nbsp;Lizhong GUO","doi":"10.1016/j.cjac.2025.100608","DOIUrl":"10.1016/j.cjac.2025.100608","url":null,"abstract":"<div><div>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, <em>p</em> = 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, <em>p</em> = 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.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 12","pages":"Article 100608"},"PeriodicalIF":1.3,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145621573","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}

{"title":"Molecular dynamics simulations and reverse docking approaches for identification of novel drug candidates against Aeromonas hydrophila","authors":"Marufatuzzahan Marufatuzzahan ,&nbsp;Shovan Mondal ,&nbsp;Tanjin Barketullah Robin ,&nbsp;Maruf Raihan ,&nbsp;Atia Toureen ,&nbsp;Md․ Tamzidul Alam ,&nbsp;Dilruba Afrin","doi":"10.1016/j.cjac.2025.100616","DOIUrl":"10.1016/j.cjac.2025.100616","url":null,"abstract":"<div><div><em>Aeromonas hydrophila</em> (<em>A. hydrophila</em>) 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 <em>A. hydrophila</em> 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 <em>A. hydrophila</em>. However, it is imperative to evaluate <em>in-vivo</em> trials to further analyze the efficiency and toxicity of these compounds.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 12","pages":"Article 100616"},"PeriodicalIF":1.3,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145690425","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}

{"title":"Rational design of MMP-independent fluorescent probe for in vivo visualization of mitochondrial viscosity in fatty liver and cancer models","authors":"Xiaodong WANG ,&nbsp;Zonghui LIU ,&nbsp;Yinuo YAN ,&nbsp;Minglu LI ,&nbsp;Hongle AN ,&nbsp;Hui WANG ,&nbsp;Bingchun XUE","doi":"10.1016/j.cjac.2025.100630","DOIUrl":"10.1016/j.cjac.2025.100630","url":null,"abstract":"<div><div>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 <em>d</em>-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.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 12","pages":"Article 100630"},"PeriodicalIF":1.3,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145465064","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}

{"title":"A systems perspective on ribavirin-induced hemolytic anemia: From network toxicology to atomic-level simulations","authors":"Xumeng Shi ,&nbsp;Shijia Lu ,&nbsp;Guangman Zhu ,&nbsp;Tianjiao Cui ,&nbsp;Shunhang Wu ,&nbsp;Mengdan Sang ,&nbsp;Yiran Zhen ,&nbsp;Xue Yang ,&nbsp;Huaying Du ,&nbsp;Miaoyan Han ,&nbsp;Mengjia Yan ,&nbsp;Jinle Wang ,&nbsp;Yutong Zhang ,&nbsp;Jiying Du","doi":"10.1016/j.cjac.2025.100672","DOIUrl":"10.1016/j.cjac.2025.100672","url":null,"abstract":"<div><h3>Objective</h3><div>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 <em>in vitro</em> 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.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 12","pages":"Article 100672"},"PeriodicalIF":1.3,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145690354","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}

{"title":"Exploring the mechanism of action of Maxing Xiongting mixture in the treatment of hypoxic pulmonary hypertension based on network pharmacology and molecular dynamics simulation","authors":"Bo PENG ,&nbsp;Xiangjin WANG ,&nbsp;Jiayi HE ,&nbsp;Lijiao WU ,&nbsp;Juxiang LI ,&nbsp;Wangjuejue ZHANG","doi":"10.1016/j.cjac.2025.100657","DOIUrl":"10.1016/j.cjac.2025.100657","url":null,"abstract":"<div><div>Hypoxic pulmonary hypertension (HPH) is a serious circulatory disease caused mainly by long-term chronic hypoxia-induced vasoconstriction and remodelling of the pulmonary arteries, with high morbidity and poor prognosis. Despite our understanding of the pathophysiology and treatment of HPH, there are currently no effective targeted drugs for this disease. Maxing Xiongting mixture (MXXTM) is a commonly used herbal formula for the treatment of HPH. However, the specific components and molecular mechanisms of MXXTM for the treatment of HPH are unknown. The aim of this study was to explore the effects and potential mechanisms of MXXTM on HPH using network pharmacology, molecular docking and molecular dynamics (MD) simulations. The database search yielded 29 active compounds and 203 cross-targets, and identified quercetin, kaempferol, luteolin and isorhamnetin as key compounds. Protein-protein interaction (PPI) topology analysis identified AKT1, TNF, IL6, TP53, IL1B and PTGS2 as core targets. Enrichment analysis showed that the effects of MXXTM were mediated by inflammatory response, OS, vascular remodelling, apoptosis and value addition, and PI3K-Akt signalling pathway. In addition, molecular docking and MD simulations demonstrated good binding capacity between the compounds and the core targets. Among them, TP53-isorhamnetin had the lowest binding free energy (−94.341 kJ/mol). This study suggests that MXXTM may exert potential regulatory effects on HPH through a multi-component, multi-target, and multi-pathway approach. However, these conclusions require further validation through subsequent <em>in vivo</em> and <em>in vitro</em> studies.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"53 12","pages":"Article 100657"},"PeriodicalIF":1.3,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145690373","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}