Chinese Journal of Analytical Chemistry最新文献

{"title":"Modeling solubility of nevirapine drug in different organic solvents using a reliable method: application of robust machine learning methods","authors":"Khalid Ibrahim Hasan,&nbsp;Karar H. Alfarttoosi,&nbsp;Prakash Kanjariya,&nbsp;Anupam Yadav,&nbsp;Kiran K S,&nbsp;Aman Shankhyan,&nbsp;Helen Merina Albert,&nbsp;Bhavik Jain,&nbsp;Waam Mohammed Taher,&nbsp;Mariem Alwan,&nbsp;Mahmood Jawad,&nbsp;Hiba Mushtaq,&nbsp;Hojjat Abbasi","doi":"10.1016/j.cjac.2026.100744","DOIUrl":"10.1016/j.cjac.2026.100744","url":null,"abstract":"<div><div>Nevirapine is an antiretroviral medication used in the treatment of HIV-1 disease, with primary application as part of combination antiretroviral therapy (ART) to reduce the viral load in the body and improve immune function in people living with HIV. Precise predictions of Nevirapine solubility in different organic solvents allow pharmacists and researchers to identify suitable solvents or solvent combinations to enhance solubility, ensuring that the drug achieves its desired therapeutic concentration. Additionally, accurate models reduce the need for extensive experimental trials, saving time and resources in drug development. This study conducts a comprehensive evaluation of eight artificial intelligence methods for estimating the solubility of Nevirapine in organic solvent mixtures. A dataset comprising 309 solubility measurements in solvents such as methanol, n-propanol, isobutanol, and toluene was compiled and used in order to train eight machine-learning algorithms: ridge regression, lasso regression, extra trees, ensemble learning, random forest, k-nearest neighbors, adaptive boosting, and decision tree models. The Leverage methodology was applied to evaluate the reliability and accuracy of the dataset, identifying only seven data points as outliers. The performance of formed data-driven models was evaluated with the random forest model emerging as the most precise for solubility prediction. Sensitivity analysis revealed that the mole fraction of isobutanol had the least impact on solubility, while temperature had the greatest influence. These findings demonstrate the utility of the proposed methods, offering valuable tools for pharmacists working with Nevirapine.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"54 8","pages":"Article 100744"},"PeriodicalIF":1.4,"publicationDate":"2026-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148855187","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Polyphenol contents, antioxidant properties, and anti-lipid peroxidation activity of different ripening myrtle fruit stages Myrtus communis L.","authors":"Olfa Slimeni,&nbsp;Ali Zaiter,&nbsp;Mossadok Ben-Attia,&nbsp;Amadou Dicko,&nbsp;Abderraouf Ben Abderrahman","doi":"10.1016/j.cjac.2026.100735","DOIUrl":"10.1016/j.cjac.2026.100735","url":null,"abstract":"<div><div>This study quantified the total polyphenolic, flavonoid, and condensed tannin content and assessed the antioxidant activity (via DPPH and TBARS assays) of myrtle fruit (<em>Myrtus communis</em> L.) across distinct ripening stages. The ripe stage exhibited the highest phytochemical concentrations: total polyphenols (96.61 mg GAE/g DM), flavonoids (11.02 mg CE/g DM), and condensed tannins (479.6 mg CE/g DM). It also demonstrated the strongest antioxidant activity, with the lowest IC₅₀ value in the DPPH assay (0.008 mg/mL) and the lowest EC₅₀ in the TBARS assay (4.26 μg/mL). LC-MS analysis revealed significant variations in individual polyphenols across maturation, identifying malvidin-3-glucoside as the predominant compound (7.26 × 10⁻⁴ to 2.73 × 10⁻² M). Other quantified phenolics included ellagic acid, quercitrin, quercetin, isoquercetin, 1,5-dicaffeoylquinic acid, naringenin, and kaempferol. GC–MS profiling characterized fatty acid and volatile compositions. Fatty acids shifted from saturated dominance (palmitic acid, 72.67%) in early stages to polyunsaturated predominance (linoleic acid, 48.51%) at ripeness. Volatile terpenoid analysis identified α-pinene as the major constituent (23.52%–25.23%), alongside eucalyptol, caranol, isopulegol, methyl-eugenol, caryophyllene, and humulene. The results comprehensively document the phytochemical evolution during myrtle fruit ripening, highlighting the ripe stage as the richest source of bioactive compounds with potent antioxidant capacity.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"54 8","pages":"Article 100735"},"PeriodicalIF":1.4,"publicationDate":"2026-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148744644","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Integrated UHPLC-MS-based metabolomics and transcriptomic profiling reveal the potential role of Phytolacca latbenia in diabetic kidney disease","authors":"Fengpu Xie,&nbsp;Nan Wang,&nbsp;Run Qian,&nbsp;Zhao Hu","doi":"10.1016/j.cjac.2026.100737","DOIUrl":"10.1016/j.cjac.2026.100737","url":null,"abstract":"<div><div><em>Phytolacca americana</em> (<em>P. americana</em>) is a medicinal plant with well-documented anti-inflammatory and immunomodulatory properties, whereas <em>Phytolacca latbenia</em> (<em>P. latbenia)</em>, a recently documented species from Yunnan, China, represents a promising sustainable alternative. To systematically evaluate its therapeutic potential, we conducted an integrated metabolomics- and transcriptomics-centric investigation, with a primary focus on metabolomic signatures. Root tissues from both species were subjected to comprehensive non-targeted UHPLC-MS metabolomics, incorporating rigorous peak detection, alignment, retention time correction, and high-confidence metabolite annotation using both in-house and public databases. Subsequent pathway contextualization revealed the enrichment of amino acid metabolism, secondary metabolite biosynthesis, and redox-related pathways as central differentiators between the species. Concurrent transcriptomic profiling delineated differential gene expression landscapes, supporting the mechanistic interpretation of metabolic divergence. Integrated multi-omics analysis highlighted 426 differentially accumulated metabolites, with <em>P. latbenia</em> prominently enriched in amino acids, flavonoids, and phenolic acids, while <em>P. americana</em> exhibited elevated glycerolipids and glycerophospholipids. Network pharmacology, molecular docking, and molecular dynamics simulations further demonstrated stable interactions between key up-regulated metabolites, including flavokavain C, and DKD-associated targets such as BTK, BCL2, CXCR4, and TGFBR2. Collectively, these results underscore the central role of metabolomic remodeling in defining the distinct chemical and therapeutic potential of <em>P. latbenia</em>, providing a robust multi-omics rationale for its use as a multi-target therapeutic alternative to <em>P. americana</em> in diabetic kidney disease.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"54 8","pages":"Article 100737"},"PeriodicalIF":1.4,"publicationDate":"2026-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148773180","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Machine learning-driven optimization of mixed-cation ABX3 perovskites for enhanced photovoltaic performance and stability","authors":"Waleed N. Al-Darkazali,&nbsp;Sara S. Hamood,&nbsp;Anmar A. Al-shimary","doi":"10.1016/j.cjac.2026.100711","DOIUrl":"10.1016/j.cjac.2026.100711","url":null,"abstract":"<div><div>We present a machine learning guided design approach for mixed-cation ABX₃ perovskites with monovalent copper (Cu⁺) as the A-site cation candidate for high photovoltaic performance and stability. First, we generated a dataset comprised of various perovskite compositions with materials properties such as electronic structure, carrier transport, and structural stability. Random forest predictors trained to accurately predict (R²&gt;0.85) metrics of power conversion efficiency (PCE) and stability. A feature importance analysis indicated that the dominant predictors were bandgap (for PCE) and octahedral distortion (for stability). Our models recognised compositions with optimal ratios of Cu⁺/Cs⁺ mixing at the A-site, allowing maximum performance and stability. The most-performing compositions involved Cu⁺ content in the 4–8 unit range, especially when with Cs⁺ and Rb⁺. Orbital overlap between Cu⁺ and the MCl₆ octahedron was found to significantly enhance carrier mobility and reduce decomposition energy. Multi-objective optimization identified promising candidates with optimal properties, e.g., Cu8Pb1Sr3Cl24Br24I24 with high stability (0.92) and yet competitive PCE (0.25%). These results provide a foundation for designing stable, high-performance Cu⁺-based perovskites and demonstrate the success of machine learning in accelerating the discovery of new photovoltaic materials.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"54 7","pages":"Article 100711"},"PeriodicalIF":1.4,"publicationDate":"2026-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148642677","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A novel near-infrared spectral variable selection approach based on discretized tyrannosaurus optimization algorithm","authors":"Wenbo Yang,&nbsp;Chunyan Zhao,&nbsp;Xiaoyao Tan,&nbsp;Xihui Bian","doi":"10.1016/j.cjac.2026.100703","DOIUrl":"10.1016/j.cjac.2026.100703","url":null,"abstract":"<div><div>Near-infrared (NIR) spectroscopy combined with multivariate calibration methods is extensively applied in quantitative analysis of complex samples due to its advantages of rapidity and non-destructiveness. However, peak overlapping and variable redundancy in NIR spectra reduce the prediction accuracy and generalization ability of the model. Thus, it is crucial to select variables from the whole spectra before modeling. In this research, as a first attempt, tyrannosaurus optimization algorithm (TROA) was discretized and introduced for spectral variable selection and combined with the partial least squares (PLS). The method was validated by four NIR spectral datasets of tablets, oil blends, orange juice and soil samples. The key parameters, including the number of latent variables (LVs) for PLS, the transfer function and the iterations number (<em>t</em>) of TROA, were optimized, respectively. Compared with full-spectrum PLS, uninformative variable elimination-PLS (UVE-PLS), Monte Carlo-UVE-PLS (MC-UVE-PLS), randomization test-PLS (RT-PLS), competitive adaptive reweighted sampling-PLS (CARS-PLS), grey wolf optimizer-PLS (GWO-PLS), and whale optimization algorithm-PLS (WOA-PLS), TROA-PLS demonstrated notable advantages in both model simplicity and prediction accuracy for the four datasets. Therefore, TROA is an efficient and reliable method for NIR spectral variable selection, providing a new method for spectral modeling of complex samples.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"54 7","pages":"Article 100703"},"PeriodicalIF":1.4,"publicationDate":"2026-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148528065","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Network pharmacology-based strategy to explore the molecular mechanisms of Eucommia ulmoides Oliv. for treating immune dysregulation","authors":"Miaohua Zhu,&nbsp;Minglei Wang,&nbsp;Huiying Mo,&nbsp;Xionghui Yu,&nbsp;Zilin Liu,&nbsp;Yangfeng Chen,&nbsp;Xiaoyan Qiu,&nbsp;Youqun Zhou,&nbsp;Shengen Xiao","doi":"10.1016/j.cjac.2025.100683","DOIUrl":"10.1016/j.cjac.2025.100683","url":null,"abstract":"<div><h3>Objective</h3><div>To elucidate the molecular mechanisms of <em>Eucommia ulmoides</em> Oliv. (EUO) in the treatment of immune dysregulation (ID), a network pharmacology‑based strategy was used.</div></div><div><h3>Methods</h3><div>The active ingredients of EUO and their targets were identified using multiple databases (TCMSP, ETCM 2.0, SymMap, and TCM-ID). The targets associated with ID were sourced from the OMIM, GeneCards, CTD, and NCBI gene databases. Overlapping targets were identified using Venny 2.1, and a protein–protein interaction (PPI) network was constructed using STRING and analyzed using Cytoscape software. GO and KEGG pathway enrichment analyses were performed, and molecular docking was conducted to validate binding affinities.</div></div><div><h3>Results</h3><div>110 overlapping targets of EUO and ID were identified. PPI network analysis revealed 110 overlapping targets, with six hub targets: TP53, AKT1, EGFR, CTNNB1, IL6, and TNF. GO and KEGG analyses highlighted critical biological processes and the “Lipid and atherosclerosis” pathway as the core pathway. The core pathway included four of the six hub targets, and these genes, including TP53, AKT1, IL6, and TNF, were defined as core targets. Molecular docking confirmed the high binding affinities of core compounds, such as Quercetin, Kaempferol, and Beta-carotene, to core targets.</div></div><div><h3>Conclusion</h3><div>Quercetin, Kaempferol, and Beta-carotene derived from EUO are likely the core components for treating ID. These components modulate the progression of ID by targeting TP53, AKT1, IL6, and TNF within the “Lipid and atherosclerosis” pathway. This study provided a comprehensive understanding of EUO's immunomodulatory effects of EUO, highlighting its potential as a safe therapeutic option for ID.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"54 7","pages":"Article 100683"},"PeriodicalIF":1.4,"publicationDate":"2026-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148528031","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Perovskite quantum dots as integrated light-driven catalysts: Unified advances in photocatalytic and photoelectrocatalytic applications","authors":"Mohamed Abu Shuheil,&nbsp;Ahmed Aldulaimi,&nbsp;Subhashree Ray,&nbsp;Talal Aziz Qassem,&nbsp;Gunjan Garg,&nbsp;Renu Sharma,&nbsp;Dilbar Urazbaeva,&nbsp;Sabokhat Sadikova,&nbsp;Sharmin Smaeilpour","doi":"10.1016/j.cjac.2026.100712","DOIUrl":"10.1016/j.cjac.2026.100712","url":null,"abstract":"<div><div>The growing demand for sustainable solar-driven chemical processes has intensified the search for highly efficient and stable photocatalytic materials. Despite the remarkable optoelectronic properties of conventional semiconductors, their limited defect tolerance, narrow spectral absorption, and instability under aqueous conditions hinder practical applications. Perovskite quantum dots (PQDs) have emerged as a promising alternative, offering tunable bandgaps, strong light absorption, long carrier diffusion lengths, and intrinsic defect tolerance. However, challenges such as moisture sensitivity, photodegradation, and rapid charge recombination have restricted their broader deployment.</div><div>Recent advances in compositional engineering, surface-ligand optimization, heterostructure construction, and strategic doping have significantly enhanced PQD stability and charge-separation efficiency. These improvements have enabled superior photocatalytic performance in hydrogen evolution, CO₂ reduction, selective organic transformations, and pollutant degradation, as well as enhanced photoelectrocatalytic activity in current-driven systems. This review critically analyzes these strategies, comparing and contrasting different approaches to overcome intrinsic limitations and highlighting how structural, interfacial, and photonic engineering collectively drive high efficiency. By bridging the knowledge gap between fundamental PQD properties and practical applications, this work provides insights into designing next-generation, solar-driven catalytic systems with improved durability and functionality.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"54 7","pages":"Article 100712"},"PeriodicalIF":1.4,"publicationDate":"2026-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148651248","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Analyte-inhibited in-situ formation of Au nanoparticles suppressing their Tyndall effect for simple, ultrasensitive, and portable quantitative colorimetric detection of nanomolar malathion","authors":"Qi Wei,&nbsp;Fenglan Pan,&nbsp;Guanghua Su,&nbsp;Weifang Jiang,&nbsp;Jiarui Li,&nbsp;Xiaohui Xu,&nbsp;Xuehui Tang,&nbsp;Jinfang Nie,&nbsp;Wenying Jin,&nbsp;Yun Zhang","doi":"10.1016/j.cjac.2026.100731","DOIUrl":"10.1016/j.cjac.2026.100731","url":null,"abstract":"<div><div>This work initially reports a simple, instrument-free, quantitative colorimetric assay of organophosphorus pesticides based on the analyte-inhibited in-situ formation of Au nanoparticles (AuNPs) suppressing their Tyndall effect (TE). Malathion was tested as a model analyte of organophosphorus pesticides. <span>l</span>-ascorbic acid-2-phosphate can be dephosphorylated by alkaline phosphatase to generate <span>l</span>-ascorbic acid, which can subsequently reduce chloroauric acid to produce colloidal AuNPs that display a pronounced TE response under irradiation with a laser pointer. In the presence of malathion, the analyte would effectively inhibit catalytic activity of the alkaline phosphatase, preventing the formation of AuNPs and thereby switching off their TE. The TE is inversely related to the malathion level and can be quantitatively measured by a smartphone. The results showed that this new method enabled a linear concentration range spanning four orders of magnitude (50 nM−15 µM) for malathion quantification. The limit of detection was estimated to be as low as 1.29 nM (3σ). When it was applied to detect real samples (i.e., pond water and tap water), recoveries of malathion ranged from 94.0% to 107.3%. The developed TE-based colorimetric approach offers many advantages including simplicity, low cost, and portable smartphone readout, thus holding great promise for on-site analysis and/or household self-testing of organophosphorus pesticides like malathion.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"54 7","pages":"Article 100731"},"PeriodicalIF":1.4,"publicationDate":"2026-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148642675","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Identification of synthetic cathinones in biological samples: A review of recent advances of forensic analytical strategies","authors":"Tingyue Xiao,&nbsp;Kaiwen Yang,&nbsp;Mengyi Sun,&nbsp;Xinyang Zhou,&nbsp;Leiying Yang","doi":"10.1016/j.cjac.2026.100752","DOIUrl":"10.1016/j.cjac.2026.100752","url":null,"abstract":"<div><div>Synthetic cathinones represent a major and rapidly evolving subclass of new psychoactive substances. Due to their potent central nervous system-stimulating effects and psychoactive properties, these compounds have become a primary focus of forensic science and toxicology laboratories worldwide. The abuse or acute overdose of these substances often leads to extremely severe health consequences, posing a significant threat to global public health and safety. With the continuous tightening of legislation, the molecular structures of synthetic cathinones have undergone rapid mutation. This necessitates the development of more advanced and sensitive analytical strategies to achieve accurate detection and identification of target compounds within complex biological samples. This review systematically summarizes the recent advances in the forensic analysis of synthetic cathinones over the past five years. It provides an in-depth discussion of biological sample pretreatment techniques, including the latest trends towards miniaturization and green chemistry principles. Regarding instrumental analysis, this review comprehensively evaluates analytical methods for synthetic cathinones and delves into the challenges of \"structural elucidation\" for novel analogs and positional isomers. Finally, by incorporating recent typical cases of poisoning and polydrug abuse, this review offers a detailed reference and technical support for addressing the threats associated with synthetic cathinone abuse.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"54 7","pages":"Article 100752"},"PeriodicalIF":1.4,"publicationDate":"2026-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148528030","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Integrated network pharmacology and molecular docking analysis to elucidate the mechanism of action of two bioactive diterpenoid lactones isolated from Andrographis paniculata in wound repair process","authors":"Reshma V R Nair,&nbsp;Silambarasan R,&nbsp;Kasthuri Nair A,&nbsp;Gomathi Maniyan,&nbsp;Nishanth Kumar S,&nbsp;Hareendran Nair J,&nbsp;Shan Sasidharan","doi":"10.1016/j.cjac.2026.100702","DOIUrl":"10.1016/j.cjac.2026.100702","url":null,"abstract":"<div><h3>Background</h3><div>Chronic and acute wounds remain a worldwide health challenge, predominantly in patients with diabetes, aging populations, and trauma-related injuries, necessitating safe, multi-targeted wound-healing agents. <em>Andrographis paniculata</em>, a medicinal plant with diverse phytochemicals mainly diterpenoids with significant medicinal value. This investigation explored their molecular mechanisms in wound repair through integrated network pharmacology and molecular docking.</div></div><div><h3>Methodology</h3><div>Hydroalcoholic extracts of <em>A. paniculata</em> were purified chromatographically to yield two major metabolites, AP-1 and AP-2, characterized by NMR and HR-ESI-MS. Their antibacterial activity was evaluated using MIC assays, while antioxidant potential was assessed through DPPH, hydroxyl radical, and nitric oxide scavenging assays. Drug-likeness and ADMET properties were evaluated in silico. Putative targets were predicted using SwissTargetPrediction, Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP), and complementary databases, while wound-healing and inflammation-associated genes were retrieved from GeneCards and DisGeNET. Protein–protein interaction (PPI) networks, hub gene identification, and pathway enrichment were analyzed using STRING, Cytoscape, GO, and KEGG. Molecular docking was executed with AutoDock Vina to assess ligand–protein interactions.</div></div><div><h3>Results</h3><div>Isolated AP-1 and AP-2 were identified as andrographolide and 14-deoxy-11,12-didehydroandrographolide, respectively. These compounds exhibited good antibacterial and anti-oxidant activity. AP-1 &amp; AP-2 exhibited favourable ADMET profiles with oral bioavailability &gt;30% and drug-likeness scores &gt;0.18. Network pharmacology identified 315 compound-related targets, with 12 common overlapping genes central to inflammation, antioxidant response, antimicrobial defense, and wound healing (e.g., AKT1, IL6, IL1β, TNF, NF-κB1). Hub gene analysis highlighted TNF, IL6, EGFR, and AKT1. GO/KEGG enrichment revealed regulation of IL-17, TNF, and AGE-RAGE signaling pathways, relevant especially to diabetic wound complications. Docking confirmed strong binding affinities, with AP-2 showing superior interactions, particularly with AKT1 (−9.4 kcal/mol), IL-10 (−8.3 kcal/mol), and TNF (−8.2 kcal/mol).</div></div><div><h3>Conclusion</h3><div>This integrative analysis demonstrates that <em>A. paniculata</em> diterpenoid lactones, especially AP-2, exert multi-target modulatory effects on key wound-healing pathways. Their favorable pharmacokinetic profiles and siginifcant binding affinities support their potential as lead phytotherapeutics for wound management, warranting further experimental validation.</div></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"54 7","pages":"Article 100702"},"PeriodicalIF":1.4,"publicationDate":"2026-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148642676","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}