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        <title>Frontiers in Chemistry | New and Recent Articles</title>
        <link>https://www.frontiersin.org/journals/chemistry</link>
        <description>RSS Feed for Frontiers in Chemistry | New and Recent Articles</description>
        <language>en-us</language>
        <generator>Frontiers Feed Generator,version:1</generator>
        <pubDate>2026-08-21T06:31:41.606+00:00</pubDate>
        <ttl>60</ttl>
        <item>
        <guid isPermaLink="true">https://www.frontiersin.org/articles/10.3389/fchem.2026.1837953</guid>
        <link>https://www.frontiersin.org/articles/10.3389/fchem.2026.1837953</link>
        <title><![CDATA[Effects of substrate roughness on the fabrication and properties of Ag/AgCl pseudo-reference electrodes for solid-state electrochemical sensors]]></title>
        <pubdate>2026-08-21T00:00:00Z</pubdate>
        <category>Original Research</category>
        <author>Ruibang Gao</author>
        <description><![CDATA[Solid-state silver/silver chloride pseudo-reference electrodes (PREs) are critical for miniaturized, low-cost disposable electrochemical sensors. This work systematically explores the coupling effects of substrate roughness and NaClO chlorination parameters on AgCl film microstructure and electrode electrochemical performance. Magnetron sputtering was used to deposit Cr adhesive layer/Ag functional bilayer films on three substrates with graded surface roughness: baking paper, smooth glass, and mechanically roughened glass. The Ag layers were converted to AgCl via chemical chlorination using sodium hypochlorite solutions with two concentrations (0.5 wt% and 14 wt%). Scanning electron microscopy (SEM) and energy-dispersive X-ray spectroscopy (EDS) were adopted to characterize AgCl nucleation, grain growth, densification, and delamination behaviors, whereas open-circuit potential (OCP) and cyclic voltammetry (CV) measurements quantified electrode potential drift, repeatability, and long-term stability. The results demonstrate that mild 0.5 wt% NaClO combined with optimized chlorination time yields compact, uniform and strongly adherent AgCl coatings on all substrates; the optimal durations are 240 s for baking paper, 210 s for roughened glass and 90 s for smooth glass. In contrast, 14 wt% high-concentration NaClO accelerates initial nucleation yet induces severe grain coarsening and structural defects. Surface roughening effectively enhances interfacial anchoring of AgCl layers and alleviates structural degradation under extended chlorination. This comparative study provides straightforward guidance for fabricating high-stability coating-free solid-state PREs.]]></description>
      </item><item>
        <guid isPermaLink="true">https://www.frontiersin.org/articles/10.3389/fchem.2026.1888956</guid>
        <link>https://www.frontiersin.org/articles/10.3389/fchem.2026.1888956</link>
        <title><![CDATA[Temperature-controlled optical response characteristic of an ionic liquid-based neodymium complex]]></title>
        <pubdate>2026-08-21T00:00:00Z</pubdate>
        <category>Original Research</category>
        <author>Shiqi Zhao</author><author>Boxiao Zhang</author><author>Shuai Liu</author><author>Wenjie Song</author><author>Xinnuo Zhao</author><author>Yibo Wang</author><author>Chunyan Zhou</author>
        <description><![CDATA[Lanthanide-based metal–organic coordination polymers (Ln-MOCPs) have been widely used in luminescent temperature sensing. Among them, Nd3+ has become a highly promising luminescent center due to its intense radiative transition properties in the first and second near-infrared regions. In this work, {[NdIMDC(H2O)4]Cl2.2H2O}n (NdIMDC, IMDC = C7H7N2O4) was synthesized using Brønsted acidic ionic liquid, 1,3-bis(carboxymethyl)imidazolium chloride ([H2IMDC]Cl), as light-harvester. The crystal structure of NdIMDC was characterized by single-crystal X-ray diffraction (SCXRD), its composition and morphology were determined by fourier transform infrared spectroscopy (FT-IR), powder X-ray diffraction (PXRD), and scanning electron microscopy (SEM), and its thermal stability is evaluated by thermogravimetric analysis (TGA). The temperature-dependent luminescence properties of NdIMDC were assessed with the relative sensitivity (Sr) and temperature uncertainty (ΔT) of 0.618% K−1 and ±0.29 K. These findings confirm that NdIMDC establishes a well-defined linear relationship between its characteristic emission intensity ratio and temperature, suggesting its promising application in near-infrared luminescent temperature sensing.]]></description>
      </item><item>
        <guid isPermaLink="true">https://www.frontiersin.org/articles/10.3389/fchem.2026.1917677</guid>
        <link>https://www.frontiersin.org/articles/10.3389/fchem.2026.1917677</link>
        <title><![CDATA[Multiscale mechanistic modeling for the rational design of novel dual-target candidates against acetylcholinesterase and NADPH oxidase: an advanced computational study]]></title>
        <pubdate>2026-08-21T00:00:00Z</pubdate>
        <category>Original Research</category>
        <author>Mohamed El Fadili</author><author>Mohammed Er-rajy</author><author>Somdutt Mujwar</author><author>Morad Aloui</author><author>Abdelouahid Samadi</author><author>Samir Chtita</author><author>Menana Elhallaoui</author>
        <description><![CDATA[IntroductionAlzheimer’s disease is a complex neurodegenerative illness strongly associated with oxidative stress, which requires immediate intervention for therapeutic agents with potent antioxidant properties.MethodsIn this work, novel derivatives based on benzofuran and pyrazole scaffolds were designed and assessed for their antioxidant potential and acetylcholinesterase inhibitory activity. The identification of key molecular characteristics that are important for the ability of a compound to scavenge DPPH radicals and AChE cholinesterase and has been accomplished through SAR, then both CoMFA and CoMSIA 3D-QSAR modelling have been used to design fifteen new compounds (D1-D15) which inhibit both DPPH and AChE to a significantly greater extent than the parent compound. Density functional theory calculations at the B3LYP/6-31G (d,p) level revealed that the three most promising candidates (M12, D8, and D9) have quite high electronic and molecular stability.Results and DiscussionThe results of pharmacokinetic tests, molecular docking, and 100 ns molecular dynamics experiments confirm that these examined compounds interact favorably with both human acetylcholinesterase and NADPH oxidase enzymes with excellent thermodynamic stability. These results provide further evidence for the potential of the designed compounds to behave as multi-target ligands with AChE inhibition and antioxidant properties that would be effective in the treatment of the complex Alzheimer’s disease.]]></description>
      </item><item>
        <guid isPermaLink="true">https://www.frontiersin.org/articles/10.3389/fchem.2026.1941361</guid>
        <link>https://www.frontiersin.org/articles/10.3389/fchem.2026.1941361</link>
        <title><![CDATA[Light-responsive sodium butyrate-loaded manganese porphyrinic HOF for enhanced antibacterial and biofilm-inhibitory activity]]></title>
        <pubdate>2026-08-20T00:00:00Z</pubdate>
        <category>Original Research</category>
        <author>Sishi Liu</author><author>Yu Yao</author><author>Hongliang Shen</author><author>Xin Zhang</author>
        <description><![CDATA[Bacterial infections of biofilms are hard to treat as the matrix and physiological differences in the cells within a biofilm limit the ability of traditional antibiotics to control the growth of bacteria. We synthesized a sodium butyrate-encapsulated manganese tetrakis (4-carboxyphenyl) porphyrin hydrogen-bonded organic framework (NaB@Mn-TCPP HOF), which was used to determine its physical and chemical properties, guest-loading capacity, release behavior, hemolytic effects, antibacterial activity and anti-biofilm formation of Escherichia coli and Staphylococcus aureus. The NaB incorporation was confirmed by Fourier-transform infrared spectroscopy, powder X-ray diffraction, ultraviolet-visible spectroscopy, dynamic light scattering, zeta-potential measurement, elemental mapping, and other methods demonstrated that the parent Mn-TCPP HOF retained most of its principal spectroscopic, solid-state diffraction, and colloidal features. Indirect spectrophotometry of absorbance of UV light revealed an apparent loading of NaB of 56 percent with respect to the mass of carrier at feed ratio of 4 mg NaB per 5 mg carrier corresponding to an estimated NaB content of about 36 wt% in the recovered composite and an apparent encapsulation rate of about 70%. About half of the calculated loaded NaB was released gradually over 12 h without reaching the final plateau. In a five-group design that is exploratory and not dose-matched, images of the colonies were taken after exposure to 660 nm irradiation at 100 mW cm−2, and the results indicated the reduction of colony development, crystal-violet staining, propidium-iodide-associated signal, and surface-related bacterial coverage in the NaB@Mn-TCPP HOF group. Biofilm experiment was performed on the inhibition of a new biofilm in the course of 24 h instead of destroying an already matured one. After 2 hours of exposure, less than 5 percent hemolysis was produced by the composite at 100 micrograms mL −1. These findings can be used to make further studies of NaB@Mn-TCPP HOF as a combined material platform that reacts to light. It has not been clarified by the current design whether reactive oxygen species, manganese excretion, the pathway of bacteria controlled by NaB, or pharmacological interactions were involved.]]></description>
      </item><item>
        <guid isPermaLink="true">https://www.frontiersin.org/articles/10.3389/fchem.2026.1899981</guid>
        <link>https://www.frontiersin.org/articles/10.3389/fchem.2026.1899981</link>
        <title><![CDATA[Advances in galactose-based small-molecule hepatocyte-targeting probes for detecting biomarkers in hepatocellular carcinoma]]></title>
        <pubdate>2026-08-20T00:00:00Z</pubdate>
        <category>Review</category>
        <author>Xin Li</author><author>Jiajia Fu</author><author>Meixia Wang</author><author>Zhiwei Zhu</author>
        <description><![CDATA[Hepatocellular carcinoma (HCC) is a type of malignant tumor with a low early detection rate, high morbidity, and high mortality. Therefore, early diagnosis of HCC is essential for improving patient survival and treatment outcomes. Traditional diagnostic approaches generally exhibit insufficient specificity and sensitivity. However, small-molecule fluorescent probes offer advantages, such as non-invasiveness, high sensitivity, and real-time imaging capabilities, are considered ideal tools for liver cancer research, and are widely used in imaging and treatment studies. Asialoglycoprotein receptor (ASGPR) is overexpressed on hepatoma cells, and galactose can be recognized by ASGPR via the cluster glycoside effect; hence, various galactose-based small-molecule hepatocyte-targeting fluorescent probes have been developed. These probes can target hepatocytes via receptor-mediated endocytosis and release a fluorescent dye upon reactions with specific small molecules or enzymatic biomarkers, making them powerful tools for the early diagnosis of HCC. The present work is a review of recent advances in galactose-based small-molecule hepatocyte-targeting probes for detecting HCC-related markers and provides a detailed account of their physicochemical properties and applications in cellular and biological systems. We also conduct an in-depth examination of existing issues and provide a summary of the future trends and challenges. We hope that this review may promote the development of novel fluorescent probes for HCC detection and further provide meaningful guidance for the diagnosis and treatment of HCC.]]></description>
      </item><item>
        <guid isPermaLink="true">https://www.frontiersin.org/articles/10.3389/fchem.2026.1894101</guid>
        <link>https://www.frontiersin.org/articles/10.3389/fchem.2026.1894101</link>
        <title><![CDATA[Green synthesis of silver nanoparticles from Kedrostis nana (Lam.) Cogn. extracts and its biological activities]]></title>
        <pubdate>2026-08-20T00:00:00Z</pubdate>
        <category>Original Research</category>
        <author>Kareshma Doolabh</author><author>Yougasphree Naidoo</author><author>Nirasha Nundkumar</author><author>Karen Pillay</author>
        <description><![CDATA[The medicinal plant Kedrostis nana is a relatively understudied species that belongs to the Cucurbitaceae family. It is important to understand the pharmacological potential of traditional medicinal plants such as K. nana as it could have potential in various clinical applications, especially since there have been so many advancements in the biomedical sector. Nanoparticles have also become of interest due to their size and various applications as antimicrobial agents, anticancer agents, and drug delivery agents. This study evaluated the biosynthesis of silver nanoparticles (AgNPs) from K. nana aqueous leaf, stem and tuber extracts. Characterization was accomplished using ultra-violet visible spectrometry, energy-dispersive x-ray spectroscopy (EDX), Fourier transform infrared spectroscopy (FTIR), high resolution transmission electron microscopy (HRTEM), dynamic light scattering (DLS) and zeta potential analysis. The synthesized AgNPs were explored for their antioxidant, antibacterial and cytotoxic potential. The results showed that the AgNPs were stable, negatively charged and polydispersed with sizes ranging from 21 to 28 nm. FTIR results revealed various functional groups present which could be attributed to the capping of the AgNPs by the plant’s phytochemicals. The stem and tuber AgNPs displayed significant antioxidant potential at 200 μg/mL which were similar to the known antioxidant, ascorbic acid. When tested against five bacterial strains, the tuber AgNPs appeared to outperform all other biosynthesized AgNPs as well as the positive control, neomycin. The cytotoxicity investigation exhibited the possibility of the tuber AgNPs being used as an anticancer agent. At 200 μg/mL, the AgNPs derived from the tuber displayed toxicity to the HeLa cell line. The tuber AgNPs also exhibited toxicity to the non-cancerous cell line, Hek293, however, further investigations are necessary such as apoptosis detection and gene expression profiling. These results corroborate the benefit of this plant’s use in traditional medicine.]]></description>
      </item><item>
        <guid isPermaLink="true">https://www.frontiersin.org/articles/10.3389/fchem.2026.1830739</guid>
        <link>https://www.frontiersin.org/articles/10.3389/fchem.2026.1830739</link>
        <title><![CDATA[An integrative approach for rapid authentication of different parts of Camellia petelotii (Merr.) Sealy: combining ATR-FTIR spectroscopy with conventional chemometric analysis and a convolutional neural network]]></title>
        <pubdate>2026-08-19T00:00:00Z</pubdate>
        <category>Original Research</category>
        <author>Chen Jingying</author><author>Zhao Yunqing</author><author>Zhang Wujun</author><author>Huang Yingzhen</author><author>Wan Yin Tew</author><author>Jingsong Liu</author><author>Liyun Ouyang</author><author>Qiyue Qiu</author><author>Chen Ying</author><author>Tiem Leong Yoon</author><author>Mun Fei Yam</author>
        <description><![CDATA[IntroductionThe flower of Camellia petelotii (Merr.) Sealy is highly valued in Traditional Chinese Medicine, making it susceptible to adulteration with its leaves or other lower-cost adulterants. This study aims to develop a robust authentication approach to distinguish different plant parts and identify adulterated mixtures using ATR-FTIR spectroscopy integrated with chemometrics and artificial intelligence.MethodsThe flowers, leaves, seeds, and mixed samples of C. petelotii were subjected to ATR-FTIR spectroscopy. The spectral data of pure plant parts were analyzed with Principal Component Analysis (PCA) and Orthogonal Partial Least Squares Discriminant Analysis (OPLS-DA). In the machine learning phase, a Convolutional Neural Network (CNN) model was trained on spectra of pure plant parts and laboratory-prepared mixed samples. The Synthetic Minority Oversampling Technique (SMOTE) was employed to address class imbalance and sample scarcity. Model robustness was validated via Repeated Random Subsampling Validation (RRSV).ResultsATR-FTIR analysis clearly differentiated the leaves from other plant parts, revealing distinct spectral characteristics. The PCA and OPLS-DA effectively classified the three distinct plant parts with high accuracy, sensitivity, and specificity scores exceeding 95%. The OPLS-DA model achieved high internal validity (R2X, R2Y, and Q2Y ≥ 0.738). In the machine learning workflow, the baseline CNN models suffered from minority-class collapse. Implementing SMOTE effectively resolved this issue. In multi-class configurations, the SMOTE-trained models showed high predictive precision and achieved high F1-scores for Seed (0.846) and Flower (0.931) classes, but moderate performance on Mix (0.593) and Leaf (0.657) classes. The binary classification model resolved the ambiguity, increasing the average F1-scores of the Mix and Leaf classes to 0.674 and 0.932, respectively. When validated against non-augmented data across both multi-class and binary-class configurations, SMOTE-trained models showed high stability for pure plant parts but remained sensitive to the Mix class across both multi-class (F1-score: 0.361) and binary-class (F1-score: 0.249) configurations.ConclusionWhile AI-driven data augmentation mitigates sample-size constraints, classification performance remains heavily influenced by spectral characteristics. The binary classification architecture offered distinct advantages when analyzing samples with heterogeneous spectral complexity. This integrated approach may serve as a reference for quality control and authentication of botanical products.]]></description>
      </item><item>
        <guid isPermaLink="true">https://www.frontiersin.org/articles/10.3389/fchem.2026.1912356</guid>
        <link>https://www.frontiersin.org/articles/10.3389/fchem.2026.1912356</link>
        <title><![CDATA[Chemically programmable metastable solids: processing-history control of structure and reactivity in MXenes]]></title>
        <pubdate>2026-08-19T00:00:00Z</pubdate>
        <category>Mini Review</category>
        <author>Haotian Wu</author><author>Wenyue Si</author><author>Jiawen Tian</author><author>Bangsheng Yin</author>
        <description><![CDATA[MXenes are commonly described by the compact formula Mn+1XnTx, yet this notation hides the variables that most strongly determine their behavior: precursor ordering, extraction pathway, vacancies, termination identity and distribution, interlayer ions and water, stacking, and transformation history. This mini review develops a solid-state chemistry framework in which MXenes are treated as chemically programmable metastable solids. The central argument is that synthesis does not simply reveal a pre-existing two-dimensional carbide or nitride sheet; it drives the material along a coupled reaction coordinate that creates a history-dependent lattice, surface, and interlayer state. We connect precursor crystal chemistry to selective extraction, show why terminations and defects must be considered together, interpret intercalation as a structural component of the three-dimensional stacked solid, and examine oxidation and thermal conversion as mechanistic probes of metastability. Recent operando, spectroscopic, computational, and synthesis studies are integrated to identify transferable structure-property relations. We finally propose a minimum state descriptor and experimental priorities for converting empirical recipes into predictive synthesis. This perspective places MXenes squarely within solid-state chemistry and clarifies why nominally identical compositions can display divergent conductivity, mechanics, ion storage, and reactivity.]]></description>
      </item><item>
        <guid isPermaLink="true">https://www.frontiersin.org/articles/10.3389/fchem.2026.1959068</guid>
        <link>https://www.frontiersin.org/articles/10.3389/fchem.2026.1959068</link>
        <title><![CDATA[Retraction: Synthesis of Al-based metal-organic framework in water with caffeic acid ligand and NaOH as linker sources with highly efficient anticancer treatment]]></title>
        <pubdate>2026-08-18T00:00:00Z</pubdate>
        <category>Retraction</category>
        
        <description></description>
      </item><item>
        <guid isPermaLink="true">https://www.frontiersin.org/articles/10.3389/fchem.2026.1849931</guid>
        <link>https://www.frontiersin.org/articles/10.3389/fchem.2026.1849931</link>
        <title><![CDATA[Advances in nanomaterial-enhanced immunosensors for ultra-sensitive tumor marker detection: Enabling early cancer diagnostics]]></title>
        <pubdate>2026-08-18T00:00:00Z</pubdate>
        <category>Review</category>
        <author>Shengbo Jin</author><author>Jun Yu</author><author>Yuxin Jiang</author><author>Mingzhu Li</author>
        <description><![CDATA[Tumor markers are critical for early cancer diagnosis and directly influence treatment outcomes and patient survival. Although enzyme-linked immunosorbent assay (ELISA) and radioimmunoassay (RIA) show satisfactory selectivity in clinical applications, their limited sensitivity for low-abundance biomarkers, relatively long assay time, and reproducibility issues have promoted the development of advanced immunosensing platforms. Recent progress in nanomaterial synthesis has improved immunosensor performance by enhancing antibody immobilization, electron transfer, catalytic activity, signal amplification, photoelectric conversion, and luminescence efficiency. This review summarizes nanomaterial-enhanced immunosensors for clinically relevant tumor biomarkers, including carcinoembryonic antigen (CEA), prostate-specific antigen (PSA), cancer antigen 153 (CA153), alpha-fetoprotein (AFP), cancer antigen 125 (CA125), cancer antigen 199 (CA199), and human epidermal growth factor receptor 2 (HER2). To reduce repetition and emphasize analytical performance rather than nominal material categories, this review adopts a platform-centered and mechanism-oriented framework. Electrochemical, photoelectrochemical, electrochemiluminescent, and chemiluminescent immunosensors are compared as major signal transduction platforms, with representative nanomaterials discussed according to their roles in antibody immobilization, electron-transfer acceleration, catalytic amplification, charge separation, luminescence regulation, magnetic enrichment, and interface stabilization. In addition, cross-platform comparisons of sensitivity, detection limit, specificity, recovery, assay time, storage stability, cost, scalability, and clinical applicability are provided to clarify the translational value of different sensing strategies. This comparative analysis highlights that clinical applicability is primarily determined by integrated platform performance, including sensitivity, stability, manufacturability, and compatibility with point-of-care testing, rather than by the use of a specific nanomaterial alone.]]></description>
      </item><item>
        <guid isPermaLink="true">https://www.frontiersin.org/articles/10.3389/fchem.2026.1886764</guid>
        <link>https://www.frontiersin.org/articles/10.3389/fchem.2026.1886764</link>
        <title><![CDATA[Flexible molecular chameleons: structural adaptability and therapeutic applications]]></title>
        <pubdate>2026-08-18T00:00:00Z</pubdate>
        <category>Review</category>
        <author>Debosreeta Bose</author><author>Purvee Bhardwaj</author><author>Agnishwar Girigoswami</author>
        <description><![CDATA[There has been a growing focus on ‘molecular chameleons’ possessing structural flexibility; compounds that can dynamically adjust their conformations depending on the characteristics of the medium to either conceal or reveal polar parts in aqueous/lipidic environments. Drug discovery has shifted in the past few decades toward more complex molecules, such as cyclic and macrocyclic peptides, as well as PROteolysis-TArgeting Chimeras (PROTACs). These large macromolecules are intended to balance cell permeability, aqueous solubility, and strong target binding capacity for effective pharmacokinetics; though they are more difficult to design than conventional small drug molecules. Molecular chameleons are useful for this task because of their capacity to adapt to various environments. The science underlying the structural flexibility of molecular chameleons, their growing significance, role in therapeutics and design strategies using contemporary tools are all covered in this review.]]></description>
      </item><item>
        <guid isPermaLink="true">https://www.frontiersin.org/articles/10.3389/fchem.2026.1959100</guid>
        <link>https://www.frontiersin.org/articles/10.3389/fchem.2026.1959100</link>
        <title><![CDATA[Retraction: Synthesis and characterization of an Fe-MOF@Fe3O4 nanocatalyst and its application as an organic nanocatalyst for one-pot synthesis of dihydropyrano[2,3-c]chromenes]]></title>
        <pubdate>2026-08-17T00:00:00Z</pubdate>
        <category>Retraction</category>
        
        <description></description>
      </item><item>
        <guid isPermaLink="true">https://www.frontiersin.org/articles/10.3389/fchem.2026.1913741</guid>
        <link>https://www.frontiersin.org/articles/10.3389/fchem.2026.1913741</link>
        <title><![CDATA[Resolving conformational polymorphism in disulfide-rich peptide drugs]]></title>
        <pubdate>2026-08-17T00:00:00Z</pubdate>
        <category>Original Research</category>
        <author>Shaozhou Zhu</author><author>Yifeng Ge</author><author>Haiwei Huang</author><author>Mingzhe Xu</author>
        <description><![CDATA[Disulfide-rich peptide therapeutics often exhibit compact cystine knot-like architectures that endow them with high conformational rigidity, proteolytic stability, and target specificity. Yet their intrinsic polymorphism and structural heterogeneity are difficult to resolve with conventional analytical methods, which lack sufficient power to distinguish subtle structural variants within highly constrained peptide frameworks. Here, cyclic ion mobility-mass spectrometry (cIM-MS), combined with accelerated thermal stress testing, was applied to a manufacturing batch of ziconotide and linaclotide under native and thermally stressed conditions. Pronounced conformational heterogeneity was observed for both drugs even under native conditions. Upon thermal stress, notable degradation and structural reorganization occurred, revealing conformational changes that were not adequately captured by conventional methods. The high-resolution separation achieved by cIM-MS enabled detailed mapping of coexisting conformers and their stress-induced transitions. These results demonstrate that cIM-MS provides a spatially resolved analytical platform for interrogating higher-order structural heterogeneity in disulfide-rich peptide therapeutics, extending the capabilities of conventional mass spectrometry and offering a generalizable approach for structural characterization and quality assessment.]]></description>
      </item><item>
        <guid isPermaLink="true">https://www.frontiersin.org/articles/10.3389/fchem.2026.1890266</guid>
        <link>https://www.frontiersin.org/articles/10.3389/fchem.2026.1890266</link>
        <title><![CDATA[Multidimensional characterization of heterogeneity in pesticide co-exposure patterns]]></title>
        <pubdate>2026-08-14T00:00:00Z</pubdate>
        <category>Original Research</category>
        <author>Han Su</author><author>Lezhen Zhang</author><author>Wenjun Tian</author><author>Bingru Lu</author><author>Xiangrui Guo</author><author>Yiqing Liu</author>
        <description><![CDATA[ObjectivesThis study analyzed clinical data from 1641 pesticide-exposed patients screened for a total of 159 pesticide compounds admitted to Shandong First Medical University Affiliated Provincial Hospital from 1 January 2023 to 31 December 2024, aiming to elucidate the multidimensional heterogeneity of pesticide co-exposure patterns.MethodsClinical information and biological samples were collected from all participants. Pesticide detection was performed using Agilent 7890B-7250 Q-TOF/MS and AB SCIEX Triple Quad 4500MD mass spectrometry systems. Seasonal, gender-specific, and age-group variations in pesticide exposure were assessed, and a co-occurrence network was constructed to evaluate concurrent exposure patterns and concentration distributions.ResultsHerbicides exhibited the highest exposure prevalence within their respective tested sub-cohorts. Specifically, glyphosate showed a targeted detection frequency of 49.32% (144/292) among the screened individuals. Concentration peaks for glyphosate and paraquat occurred between July and September, with median levels reaching 3.42 and 3.15 log10 μg/L, respectively. Pesticide exposure displayed a bimodal age distribution, with a secondary peak among individuals aged 15–20 years and a primary peak in those aged 55–60 years. In the 40–55 age group, male exposure prevalence was significantly higher than female (male-to-female ratio: 2.8:1). Network analysis identified 38 significant co-occurrence patterns (r > 0.5, P < 0.0016), with the most prominent involving glyphosate, imidacloprid, and metolachlor. Log-transformed pesticide concentrations revealed marked differences in variability across chemical classes. Herbicides (e.g., glyphosate, paraquat) and certain broad-spectrum insecticides (e.g., chlorfenapyr) showed highly right-skewed concentration distributions, whereas tebuconazole and cinosulfuron exhibited relatively concentrated profiles. Thiamethoxam demonstrated substantially greater concentration variability compared to other compounds, indicating pronounced heterogeneity in its application patterns. Collectively, these findings highlight complex heterogeneity in pesticide exposure across temporal, demographic, and chemical dimensions.ConclusionThis study reveals distinct multidimensional heterogeneity in pesticide exposure, providing critical evidence for developing targeted intervention strategies. Tailored protective measures based on seasonal trends, gender-age subgroups, and prevalent co-exposure patterns may more effectively mitigate pesticide-related risks among agricultural populations.]]></description>
      </item><item>
        <guid isPermaLink="true">https://www.frontiersin.org/articles/10.3389/fchem.2026.1874752</guid>
        <link>https://www.frontiersin.org/articles/10.3389/fchem.2026.1874752</link>
        <title><![CDATA[Computational perspective on structure, energetics, and bonding of FeC2O isomers with astrochemical significance]]></title>
        <pubdate>2026-08-14T00:00:00Z</pubdate>
        <category>Original Research</category>
        <author>Abhirami R. J.</author><author>Senthur Pandi Rajasabai</author>
        <description><![CDATA[Iron in its elemental form has rarely been detected in the interstellar medium despite being the most abundant refractory element. The presence of iron oxides in the interstellar medium and the recent discovery of FeC in the circumstellar envelope of IRC+10,216 suggest iron-carbon-oxygen molecules as potential interstellar species. In light of this possibility, the potential energy surface of FeC2O has been investigated computationally using different levels of density functional theory calculations, yielding fourteen, seven, and twenty isomers across the quintet, triplet, and singlet electronic states, respectively. Within the examined DFT frameworks, the lowest energy isomer of FeC2O is in the quintet electronic state with a linear structure. Single-point (U)CCSD(T) calculations with T1 diagnostics reveal considerable multireference character in certain geometries. CASSCF optimizations are performed on quintet state geometries to account for the multireference character. Various computational tools, such as adaptive natural density partitioning (AdNDP) analysis, molecular orbital (MO) analysis, and Wiberg Bond Indices (WBI), are employed to elucidate the bonding characteristics of the global minimum geometry. The spectroscopic parameters in both infrared and microwave domains have been successfully computed. The total and the partial density of states are plotted to evaluate how different atoms contribute to the electronic structure. The structural, energetic, and spectroscopic parameters presented in this work have significant implications for future astronomical research.]]></description>
      </item><item>
        <guid isPermaLink="true">https://www.frontiersin.org/articles/10.3389/fchem.2026.1959085</guid>
        <link>https://www.frontiersin.org/articles/10.3389/fchem.2026.1959085</link>
        <title><![CDATA[Retraction: Microwave-assisted synthetic method of novel Bi2O3 nanostructure and its application as a high-performance nano-catalyst in preparing benzylidene barbituric acid derivatives]]></title>
        <pubdate>2026-08-14T00:00:00Z</pubdate>
        <category>Retraction</category>
        
        <description></description>
      </item><item>
        <guid isPermaLink="true">https://www.frontiersin.org/articles/10.3389/fchem.2026.1908317</guid>
        <link>https://www.frontiersin.org/articles/10.3389/fchem.2026.1908317</link>
        <title><![CDATA[Degree-based topological indices and their graph energies in the QSPR analysis and ranking of UV-filter compounds]]></title>
        <pubdate>2026-08-14T00:00:00Z</pubdate>
        <category>Original Research</category>
        <author>Merin Manuel</author><author>Parthiban Angamuthu</author>
        <description><![CDATA[Ultraviolet (UV) filters are essential ingredients in sunscreens and personal care products, and understanding their physicochemical properties is important for evaluating their performance and applicability. In this study, selected degree-based topological indices and their corresponding graph-energy descriptors were investigated as molecular descriptors for a set of commercially relevant UV-filter compounds. Quantitative structure-property relationship (QSPR) models were developed for molecular weight, complexity, XlogP, water solubility, topological polar surface area, refractivity, and polarizability. The results indicate that both classes of descriptors exhibit strong predictive potential for molecular weight, complexity, refractivity, and polarizability, while weaker relationships were observed for XlogP, water solubility, and polar surface area. The developed models were evaluated using regression analysis, leave-one-out cross-validation, and Monte Carlo validation, which produced consistent results for the well-performing properties. Furthermore, TOPSIS, SAW, and VIKOR methods were employed to rank the investigated UV-filters based on their physicochemical characteristics. The resulting rankings showed strong agreement, identifying Diethylhexyl Butamido Triazone, Ethylhexyl Triazone, and Bisoctrizole as the most promising candidates. The findings highlight the potential of degree-based topological descriptors and their graph energies for QSPR modeling, while the MCDM framework provides a systematic approach for the comparative evaluation and prioritization of UV-filter compounds.]]></description>
      </item><item>
        <guid isPermaLink="true">https://www.frontiersin.org/articles/10.3389/fchem.2026.1913683</guid>
        <link>https://www.frontiersin.org/articles/10.3389/fchem.2026.1913683</link>
        <title><![CDATA[Ion intercalation, redox, and interfacial mechanisms of MXene-based negative-electrode systems for rechargeable batteries]]></title>
        <pubdate>2026-08-14T00:00:00Z</pubdate>
        <category>Mini Review</category>
        <author>Bangsheng Yin</author><author>Shengjun Ji</author><author>Jiawen Tian</author><author>Haotian Wu</author><author>Wenyue Si</author>
        <description><![CDATA[MXenes combine metallic conductivity, redox-active transition-metal layers, and chemically tunable surfaces, making them attractive components of negative-electrode systems for lithium-, sodium-, potassium-, zinc-, and multivalent-ion batteries. However, interpreting MXene-based negative-electrode systems only by reversible capacity obscures the coupled processes that determine their electrochemical behavior. This mini review reframes MXene-based negative-electrode systems around the coupled logic of ion entry, charge compensation, and structural evolution. We discuss how interlayer galleries, surface terminations, confined water or solvent molecules, and metal-center redox cooperate or compete during charge storage. Particular emphasis is placed on the distinction between true intercalation, pseudo-intercalation, surface pseudocapacitance, partner-phase conversion/alloying in MXene-containing hybrid anodes, and electrolyte-regulated desolvation. Recent examples across alkali, aqueous zinc, and multivalent systems show that high-rate performance is obtained when ion access, electron transport, and lattice breathing are balanced rather than maximized independently. We highlight operando and multiscale measurements needed to connect local coordination changes with electrode-level kinetics, and we propose design principles for MXene-based negative-electrode systems that preserve redox accessibility while limiting restacking, oxidation, and parasitic interfacial reactions.]]></description>
      </item><item>
        <guid isPermaLink="true">https://www.frontiersin.org/articles/10.3389/fchem.2026.1862613</guid>
        <link>https://www.frontiersin.org/articles/10.3389/fchem.2026.1862613</link>
        <title><![CDATA[A structure and function-based complete mutational map of human hemoglobin using AI]]></title>
        <pubdate>2026-08-13T00:00:00Z</pubdate>
        <category>Original Research</category>
        <author>Franco Salvatore</author><author>Franco G. Brunello</author><author>Claudio D. Schuster</author><author>Marcelo A. Martí</author>
        <description><![CDATA[Hemoglobin (Hb), a well-characterized protein central to oxygen transport and molecular medicine, serves as a model for studying how sequence variations influence protein structure and function. Its precise activity depends on tightly regulated structural dynamics, which can be disrupted by mutations that give rise to structural hemoglobinopathies, including sickle cell disease, unstable hemoglobins, methemoglobins, and hemoglobins with altered oxygen affinity, each associated with distinct functional and clinical consequences. Among genetic variants, missense mutations are the most widely studied in clinical settings. Accurately predicting their clinical impact remains challenging, requiring integration of evolutionary, biochemical, and structural data. While broad deep learning models like AlphaMissense show promise, they often lack interpretability and protein-specific precision. This motivates the development of focused models that leverage detailed knowledge of individual proteins, like hemoglobin, to improve both predictive power and mechanistic understanding. In this work, we conducted a comprehensive analysis of all known and potential human adult hemoglobin (HbA) variants, guided by the hypothesis that a deep understanding of the sequence-structure-function relationship in Hb can yield interpretable and predictive insights into the functional and clinical consequences of single amino acid substitutions. We curated an updated dataset of HbA variants annotated with their clinical classifications, Benign, Pathogenic, or of Uncertain Significance (VUS), and systematically mapped each to a range of features, including structural location and classification, predicted impact on folding stability, and evolutionary conservation. Using this data, we developed a pathogenicity prediction model and benchmarked it against AlphaMissense, demonstrating strong and complementary performance. Additionally, we generated a complete mutational landscape of all possible single amino acid substitutions (SAS) in HbA, providing a resource for future clinical interpretation. Our findings provide insight into the molecular basis for variant effects in HbA and highlight the utility of combining structure-informed features with Machine Learning (ML) for variant interpretation. Moreover, our results offer a framework for evaluating the portability and interpretability of variant effect predictors across structurally dynamic systems, with implications in the improvement of variant classification in other protein families.]]></description>
      </item><item>
        <guid isPermaLink="true">https://www.frontiersin.org/articles/10.3389/fchem.2026.1959084</guid>
        <link>https://www.frontiersin.org/articles/10.3389/fchem.2026.1959084</link>
        <title><![CDATA[Retraction: Synthesis and characterization of new 1,4-dihydropyran derivatives by novel Ta-MOF nanostructures as reusable nanocatalyst with antimicrobial activity]]></title>
        <pubdate>2026-08-13T00:00:00Z</pubdate>
        <category>Retraction</category>
        
        <description></description>
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