Frontiers in Chemistry最新文献

{"title":"Electrochemical determination of glucose in beverages intended for athletes using a CuO-based nanocomposite sensor.","authors":"Li Chao, Zhou Hongyu, Liu Baohua","doi":"10.3389/fchem.2026.1947269","DOIUrl":"10.3389/fchem.2026.1947269","url":null,"abstract":"<p><p>This study presents the development of a highly sensitive nonenzymatic glucose sensor based on a g-C₃N₄-CuO composite-modified glassy carbon electrode (GCE). CuO nanoparticles were effectively deposited on graphitic carbon nitride (g-C₃N₄) to fabricate the sensor. The integration of g-C₃N₄-CuO as a modifier significantly enhances the surface properties of the modified GCE, facilitating improved electron transfer and an increased number of active sites for glucose oxidation in NaOH solution. The electrochemical characterization of the modified electrode was performed using cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS) techniques, revealing excellent electrochemical properties. The suggested methodology exhibited a broad calibration range from 3 to 650 µM and an impressively low detection limit of 0.5 µM. The anti-interference property was evaluated against several potential interferents, including dopamine, ascorbic acid, uric acid, L-cysteine, lactose, and sucrose, demonstrating high selectivity for glucose detection. Additionally, real sample analysis conducted on sports drinks confirmed the practical applicability and accuracy of the sensor. In addition, the sensor presented remarkable reproducibility and satisfactory storage stability. The proposed sensing platform provides a practical and promising analytical tool for nonenzymatic glucose detection in food industry applications.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"14 ","pages":"1947269"},"PeriodicalIF":5.3,"publicationDate":"2026-09-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13617060/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149074225","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Current advances in metal nanoparticle-based stimuli-responsive nanotherapies.","authors":"Yao Wang, Qianpeng Li, Meina Yu, Yao Gao, Kirsten L Van Landuyt, Wenyue Sun, Huanhuan Jiang","doi":"10.3389/fchem.2026.1886627","DOIUrl":"10.3389/fchem.2026.1886627","url":null,"abstract":"<p><p>Stimuli-responsive nanotherapy (SRN) has emerged as a promising therapeutic strategy that employs nanosensitizers activated by external physical or chemical stimuli to generate reactive species for disease treatment. Among various nanosensitizers, metal nanoparticles (MNPs) have attracted considerable attention owing to their unique physicochemical properties, including tunable optical responses, catalytic activity, magnetic behavior, and high surface reactivity. These characteristics enable the construction of versatile nanoplatforms for multiple dynamic therapeutic modalities. In this review, we summarize the fundamental physicochemical properties of representative metal nanoparticles and their relevance to stimulus-responsive nanotherapies. We systematically review major therapeutic modalities, including photodynamic therapy (PDT), photothermal therapy (PTT), sonodynamic therapy (SDT), piezocatalytic therapy (PCT), magnetic hyperthermia therapy (MHT), chemodynamic therapy (CDT), and electrodynamic therapy (EDT), with emphasis on their underlying mechanisms, material design, and recent biomedical applications. We further discuss the advantages and limitations of these therapeutic strategies and highlight recent advances in multifunctional nanoplatforms that integrate multiple therapeutic mechanisms to achieve synergistic effects. The biomedical applications of these metal nanoparticle-based therapies in tumor treatment, infection control, neurological disorders, bone tissue regeneration, and cardiovascular diseases are highlighted. Finally, current challenges and future perspectives are addressed, with particular emphasis on biosafety, therapeutic efficiency, stimulus control, multimodal integration, and clinical translation. This review provides an integrated overview of metal nanoparticle-based stimuli-responsive nanotherapies and highlights opportunities for the rational design of multifunctional therapeutic platforms.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"14 ","pages":"1886627"},"PeriodicalIF":5.3,"publicationDate":"2026-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13612991/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149059097","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Sustainable zeolite synthesis: advances in green strategies and AI-assisted design.","authors":"Beidi Li, Nur Hidayatul Nazirah Kamarudin, Wan Nor Roslam Wan Isahak, Noorashikin Md Saleh, Yaqin Tian","doi":"10.3389/fchem.2026.1910454","DOIUrl":"10.3389/fchem.2026.1910454","url":null,"abstract":"<p><p>Zeolites are porous materials with regular nanochannels, high surface area, tunable acid sites, excellent thermal and hydrothermal stability, and outstanding catalytic performance. These properties make them indispensable in energy and chemical engineering, environmental remediation, selective adsorption, and clean energy technologies. However, conventional hydrothermal synthesis suffers from high energy consumption, strong alkali corrosion, excessive template usage, and the generation of salt containing and organic waste liquids, limiting its sustainability. Consequently, green chemistry based synthesis strategies have become a major research focus, aiming to optimize resource utilization, environmental impact, and material performance simultaneously. This review summarizes recent advances in green zeolite synthesis, including solvent free or low solvent methods, low template or template free strategies, directed agent synthesis, ionothermal synthesis, dry gel conversion, and the use of renewable silicon and aluminum resources. The underlying reaction mechanisms and performance control principles are critically discussed. Through representative case studies, the review highlights how these approaches reduce activation energy, improve atom efficiency, minimize waste generation, and enable precise control of crystal morphology and pore structures. Future perspectives include AI-driven materials design, accurate topology prediction, machine learning-assisted structural characterization and generation, and the optimization of synthesis conditions.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"14 ","pages":"1910454"},"PeriodicalIF":5.3,"publicationDate":"2026-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13601927/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149037187","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Rapid subtype-specific detection of respiratory syncytial virus A and B using an RNase HII-dependent RT-LAMP lateral flow assay.","authors":"Woong Sik Jang, Eunji Lee, Sun-Young Ko, Chae Seung Lim","doi":"10.3389/fchem.2026.1942908","DOIUrl":"10.3389/fchem.2026.1942908","url":null,"abstract":"<p><strong>Introduction: </strong>Rapid and simultaneous detection of respiratory syncytial virus A (RSV A) and RSV B with subtype discrimination is important for point-of-care (POC) diagnostics and epidemiological surveillance.</p><p><strong>Methods: </strong>We developed the RSV A/B rh-RT-LAMP-NALF assay, a duplex reverse transcription loop-mediated isothermal amplification (RT-LAMP) system combined with nucleic acid lateral flow (NALF) detection for simultaneous subtype-specific detection of RSV A and RSV B from nasopharyngeal swab specimens. To improve specificity during multiplex RT-LAMP, blocked inner primers, activated by RNase HII, were incorporated to suppress non-specific amplification. Subtype-specific detection was achieved on a single PCRD multiplex strip using 5'-FAM-and 5'-DIG-labeled loop primers for RSV A (T1 line) and RSV B (T2 line), respectively.</p><p><strong>Results: </strong>The analytical limit of detection was 4 × 10¹ copies/μL using plasmid DNA standards. In clinical specimen dilution series, the assay detected RSV down to the 10^-3 dilution in clinical specimens, showing sensitivity approaching that of the comparator RT-PCR assay. Clinical validation was performed using 281 archived nasopharyngeal swab specimens (87 RSV A-positive, 94 RSV B-positive, and 100 RSV-negative), with the Allplex™ Respiratory Panel 1 assay used as the reference method. The RSV A/B rh-RT-LAMP-NALF assay demonstrated sensitivities of 95.4% (95% CI: 88.8%-98.2%) for RSV A and 97.9% (95% CI: 92.6%-99.4%) for RSV B, with no false-positive results observed in the 100 RSV-negative specimens. These results were comparable to those of the Allplex™ SARS-CoV-2/FluA/FluB/RSV assay (RSV A: 95.4%; RSV B: 98.9%) and higher than those of the STANDARD Q RSV Ag Test (RSV A: 82.8%; RSV B: 92.6%). Limited cross-subtype reactivity was observed in one RSV A-positive specimen and one RSV B-positive specimen, both of which showed dual T1/T2 signals on the lateral flow strip. No cross-reactive signals were observed in 42 specimens representing 14 common respiratory pathogens other than RSV.</p><p><strong>Discussion: </strong>Overall, the RSV A/B rh-RT-LAMP-NALF assay provides a rapid, accurate, and subtype-specific POC diagnostic platform for RSV detection and surveillance.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"14 ","pages":"1942908"},"PeriodicalIF":5.3,"publicationDate":"2026-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13601926/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149037230","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Guanidinium-rich cell-penetrating peptidomimetic-doxorubicin conjugates show linker-dependent, reduced acute toxicity to cardiomyocytes and normal breast epithelium while retaining activity against a HER2-positive breast cancer model (SKBR3 spheroids).","authors":"Wiktoria Mallek, Hanna Bublewicz, Gabriela Mirecka, Kajetan Godziątkowski, Agnieszka Piwkowska, Adam Lesner, Magdalena Wysocka","doi":"10.3389/fchem.2026.1945333","DOIUrl":"10.3389/fchem.2026.1945333","url":null,"abstract":"<p><p>Doxorubicin (DOX) is a cornerstone anthracycline in breast cancer therapy, but its use is constrained by cumulative cardiotoxicity. We asked whether conjugation to a guanidinium-rich cell-penetrating peptidomimetic widens the window between anticancer activity and cardiomyocyte toxicity, or merely rescales potency. DOX was linked by azide-alkyne click chemistry to an eight-guanidinium peptidomimetic, H-O2Oc-[Dap(GO₂)]₈-O2Oc-NH₂, through either a hexynoyl linker (CuAAC; DOX-ACA-HEX-G8) or a dibenzocyclooctyne linker (SPAAC; DOX-ACA-DBCO-G8), so that the pair differs in a single variable. Both conjugates and free DOX were tested in three-dimensional spheroids of HER2-positive SKBR3, triple-negative MDA-MB-231, non-tumorigenic mammary epithelium (HB2) and human AC16 cardiomyocytes (0.5-50 μM; 24, 48 and 72 h; CellTiter-Glo 3D), and in a three-read-out control panel (LDH, ATP, DNA). Free DOX was potent but non-selective, killing SKBR3, HB2 and AC16 with comparable 72 h IC₅₀ values (<0.5, 0.78 and <0.5 µM) and leaving no meaningful window. DOX-ACA-HEX-G8 matched DOX against SKBR3 at 48-72 h (IC₅₀ < 0.5 µM) while being 15-fold (HB2) and >18-fold (AC16) less toxic to the non-malignant lines. Because the SKBR3 IC₅₀ is censored for both DOX and DOX-ACA-HEX-G8, their selectivity indices cannot be compared; the window is therefore established directly at matched concentration, without extrapolation: at 0.5 µM/72 h free DOX left SKBR3 at 6% and AC16 at 14% of control (an 8-percentage-point separation), whereas DOX-ACA-HEX-G8 left SKBR3 at 32% and AC16 at 122% (90 percentage points). The linker-matched DOX-ACA-DBCO-G8 was less selective, showing the effect tracks with linker chemistry. In the triple-negative model, DOX-ACA-HEX-G8 gave no window at all, and DOX-ACA-DBCO-G8 only a marginal one (selectivity index 1.6 for AC16 and 2.3 for HB2, both versus MDA-MB-231), although both conjugates were internalized. Both produced a pronounced low-dose hormetic signal in the non-malignant lines; a cell-free spike-recovery control excluded an artifact of the luminescence read-out, and the biomass read-out excluded proliferation, so the effect is metabolic and its mechanism remains open. DOX-ACA-HEX-G8 is a lead for anthracycline delivery with reduced acute cardiomyocyte toxicity, contingent on mechanistic studies of uptake and drug release.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"14 ","pages":"1945333"},"PeriodicalIF":5.3,"publicationDate":"2026-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13601302/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149037501","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Topology- and sequence-controlled β-amyloid recognition by a KLVFF/transferrin-functionalized csq porphyrinic zirconium MOF (PCN-222).","authors":"Xiao Cheng, Hongen Wei","doi":"10.3389/fchem.2026.1906393","DOIUrl":"10.3389/fchem.2026.1906393","url":null,"abstract":"<p><p>Recognition of amyloid-β (Aβ) by structurally defined inorganic scaffolds offers a route to dissecting how framework geometry and surface chemistry govern peptide-material interactions. We report transferrin (Tf)/KLVFF-PCN-222, a bioinorganic recognition platform built by covalently co-grafting the Aβ-homologous pentapeptide KLVFF and transferrin (Tf) onto the csq-topology porphyrinic zirconium MOF PCN-222 via EDC/NHS chemistry. The one-dimensional hexagonal mesopore channels (∼3.7 nm) and the dense meso-tetrakis (4-carboxyphenyl)porphyrin (TCPP) sites of the csq framework provide geometric access for Aβ1-42 monomer diffusion and an array of peptide-porphyrin recognition contacts. Fluorescence quenching and isothermal titration calorimetry returned an apparent dissociation constant (<i>K</i> _d,app) of 33.5 ± 4.2 nM for the Aβ1-42 monomer (apparent fluorescence-mode limit of detection (LOD) = 1.8 nM), and circular dichroism showed that the probe suppressed Aβ β-sheet conversion (14% vs. 41% β-sheet content at 24 h). A panel of structural controls-scrambled FFKLV, the narrow-pore fcu MOF UiO-66-NH₂, and the TCPP-based ftw MOF-525-together with a selectivity screen against BSA, IgG, Tau, α-synuclein, and lysozyme (selectivity ratio >12 for Aβ1-42) indicates that KLVFF sequence specificity and csq mesopore geometry act cooperatively to drive recognition. The framework retains an intrinsic NIR photothermal property (photothermal conversion efficiency, η = 47.3 ± 1.8% at 808 nm); the photoacoustic measurement reported here is a probe concentration calibration only, and no Aβ-responsive photoacoustic signal was established. In an hCMEC/D3 <i>in vitro</i> monolayer, the apparent permeability coefficient (<i>P</i> _app) reached 1.78 × 10^-5 cm s^-1 with ∼48% of the flux being TfR1-competition-sensitive, and SH-SY5Y viability was partially preserved in a tandem BBB-neuron Transwell model. All validations are <i>in vitro</i>. This work provides a topology-controlled, structure-function proof of concept for csq Zr-TCPP frameworks as bioinorganic platforms for Aβ recognition and conformational modulation.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"14 ","pages":"1906393"},"PeriodicalIF":5.3,"publicationDate":"2026-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13597743/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149030150","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Green CE-DAD determination of regulated aromatic amines in textiles through DoE optimization.","authors":"Giulia Simonetti, Francesca Buiarelli, Veronica Mari, Sara Astolfi, Fabio Candiano, Eugenio Sandrucci, Carmela Riccardi, Donatella Pomata, Patrizia Di Filippo","doi":"10.3389/fchem.2026.1952218","DOIUrl":"10.3389/fchem.2026.1952218","url":null,"abstract":"<p><strong>Introduction: </strong>Aromatic amines released from azo dyes are regulated in textile products under the European REACH framework due to their potential health risks. Their determination remains analytically challenging because of their structural similarity, moderate polarity, and the complexity of textile matrices, which can cause significant matrix effects.</p><p><strong>Methods: </strong>A green Capillary Electrophoresis method coupled with Diode Array Detection (CE-DAD) was developed for the simultaneous determination of eleven regulated aromatic amines in textile extracts. A Design of Experiments (DoE) approach was employed to systematically optimize the separation conditions, with the aim of maximizing resolution, selectivity, and robustness while minimizing analysis time. The environmental sustainability of the analytical procedure was assessed using the BAGI and Agree metric.</p><p><strong>Results: </strong>The optimized CE-DAD method showed satisfactory analytical performance when validated using spiked textile extracts, providing adequate recovery, precision, and robustness. The method also demonstrated good applicability to complex textile matrices. The green assessment confirmed the low environmental impact of the proposed analytical procedure.</p><p><strong>Conclusions: </strong>The developed CE-DAD method represents a sustainable, reliable, and cost-effective analytical strategy for the simultaneous determination and monitoring of regulated aromatic amines in textile products. The integration of DoE-based optimization and green analytical assessment highlights its potential as an environmentally responsible alternative for analysis of complex textile matrices.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"14 ","pages":"1952218"},"PeriodicalIF":5.3,"publicationDate":"2026-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13597927/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149037536","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Exploring Ru 4d oxide Ba₂XRuO₆ (X = Y, Lu, Sc) for spintronics: pressure-dependent first-principles study.","authors":"Razia Abdul Majid Qureshi, Altaf Ur Rahman, Muhammad Sajjad, N A Noor, Sohail Mumtaz, A Ibrahim, A Laref","doi":"10.3389/fchem.2026.1814481","DOIUrl":"10.3389/fchem.2026.1814481","url":null,"abstract":"<p><p>Recent advances in the precise control of electromagnetic and transport properties, and the miniaturization of electronic devices, have introduced new prospects in the development of practical quantum computing. Double perovskites have gained particular attention in spintronic applications due to their structural stability, non-toxicity, and inherent spin polarization. In this study, we explore the effect of Ru 4<i>d</i>-electrons on the magnetic properties of Ba₂XRuO₆ (X = Y, Lu, Sc) using first-principles calculations within the WIEN2k framework. The calculated lattice constants for Ba₂XRuO₆ (X = Y, Lu, Sc) using PBEsol-GGA are comparable to reported experimental values. The calculated formation energies (ΔH_f) of -2.88, -2.61, and -2.43 eV (for X = Y, Lu, and Sc, respectively) confirm thermodynamic stability. Band structure and density of states analyses reveal that all compounds are ferromagnetic semiconductors. All compounds exhibit ferromagnetic semiconducting behavior, and the bandgap increases with pressure up to 4 GPa. The observed magnetism arises from hybridization effects, crystal-field interactions, and exchange coupling. Optical analysis shows strong visible-light absorption, and transport parameters evaluated from 300 to 800 K highlight notable thermoelectric potential. These findings establish Ba₂XRuO₆ (X = Y, Lu, Sc) as promising candidates for spintronic and thermoelectric applications.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"14 ","pages":"1814481"},"PeriodicalIF":5.3,"publicationDate":"2026-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13597797/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149030107","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Study on the adsorption kinetics of natural dye by colored paper fiber raw material.","authors":"Tinghui Zhang, Zhenhua Yu, Shuwei Guo, Chunhua Yang, Baoshan Yue, Jiao Xie, Zhihua Liu, Hao Wang, Han Zheng, Ying Zhang, Tingting Yu, Yadian Xie, Yi Dai","doi":"10.3389/fchem.2026.1868454","DOIUrl":"10.3389/fchem.2026.1868454","url":null,"abstract":"<p><p>To ensure stable quality of colored cigarette paper dyed with natural dyes, real-time kinetic data of dye adsorption onto cellulosic fibers remains insufficient due to limitations of traditional offline sampling methods. In this work, brown natural dye was used as the adsorbate, and an online UV-Vis spectral monitoring system was developed to achieve continuous, non-destructive detection of the full adsorption process without intermittent sampling. The effects of initial dye concentration and fiber type on the adsorption behavior and mechanism were systematically investigated. All experiments were conducted at 20 °C with a pulp consistency of 0.2% (w/v), and the initial dye concentration ranged from 10 to 80 mg/L. Pseudo-first-order (PFO) was applied for data fitting. The adsorption process exhibits two successive stages: a water absorption-swelling induction period and a dye adsorption stage. A competitive adsorption mechanism between water molecules and dye macromolecules on fiber surfaces is proposed to explain the induction period. The induction time decreases exponentially with increasing initial dye concentration, following (y = 6,998*e^-0·⁰⁴⁷ˣ) with (R² = 0.987). Within 30-80 mg/L, the equilibrium adsorption capacity (q_e) increases linearly with dye concentration. For hemp pulp fiber at 80 mg/L, (q_e) reaches 1.1184 mg/g, the PFO rate constant (k₁) is 0.0012 s^-1 with (R² = 0.9980). The PFO model shows better fitting performance for all systems, indicating a diffusion-controlled physisorption process. Hardwood pulp reaches equilibrium at ~1,500 s with the fastest initial rate, while softwood and hemp pulp require over 10000 s. This work provides fundamental kinetic data and theoretical support for formula design and process optimization of online dyeing for colored cigarette paper.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"14 ","pages":"1868454"},"PeriodicalIF":5.3,"publicationDate":"2026-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13597811/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149030104","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Designing novel linagliptin analogs through combined generative artificial intelligence, molecular docking, molecular dynamics simulation, and binding energy estimation for targeting fibroblast activation protein.","authors":"Mingsong Shi, Zhi Yang, Yuhan Yang, Junxian Chen, Chuandong He, Xiaoan Li","doi":"10.3389/fchem.2026.1848970","DOIUrl":"10.3389/fchem.2026.1848970","url":null,"abstract":"<p><p>Fibroblast activation protein (FAP) is a highly specific biomarker overexpressed in cancer-associated fibroblasts, making it a promising diagnostic target. Developing novel high-affinity molecular probes for FAP-targeted diagnostics remains an active area of research. In this study, an integrated computational pipeline combining generative artificial intelligence, molecular docking, molecular dynamics (MD) simulation, binding energy estimation, and pharmacokinetic predictions was used to design and evaluate novel linagliptin-based compounds as potential FAP-binding analogs. From a preliminary library of 1,016 analogs generated using DeepLigBuilder, eight unique candidates with nine binding models were obtained based on binding affinity predicted using DeepLigBuilder and binding energy based on molecular docking, and four candidates were identified based on dynamic stability assessments and binding energy estimation. Two novel linagliptin-based candidates, Ligand90 and Ligand150, were identified as putative FAP-binding analogs based on ADMET profiling and Lipinski's Rule of Five compliance. This integrated computational strategy provides a valuable framework to rationally design computationally prioritized candidates for targeting FAP.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":"14 ","pages":"1848970"},"PeriodicalIF":5.3,"publicationDate":"2026-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13597733/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149037454","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}