JOURNAL OF MOLECULAR LIQUIDS
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2024
·
IF 5.3
Chuxin Qi,Lifang Chen,Zhiwen Qi
The heterogeneous liquid–liquid O-glycosidation is a crucial step in pharmaceutical synthesis. Herein, a theoretical methodology based on COSMO-RS, quantum chemical calculations combined with Transformer-CNN model was used to screen ionic liquids (ILs) as phase transfer catalysts (PTCs) to intensify O-glycosidation between 4-nitrophenol and 2,3,4,6-tetra-O-acetyl-α-D-galactopyranosyl bromide. The anions of ILs were screened by the evaluation of ILs hydrophilicity via infinite dilution selectivity of ILs and the molecular descriptor HB_acc3 of the anion using COSMO-RS, a predictive model for thermodynamic properties. Additionally, the binding energy between the phenoxide anion and IL cation was used to assess reaction extent in the aqueous phase through quantum chemical calculation. The cations of ILs were evaluated by the infinite dilution selectivity of the combination between phenoxide anion and IL cations, and physical properties including viscosity and melting point were also predicted using an advanced Transformer-CNN model. The screened IL 1-octyl-3-methylimidazolium acetate and 1-hexyl-3-methylimidazolium acetate were demonstrated its superior catalytic activity for the aromatic O-glycosidation of not only 4-nitrophenol, but also various phenols and thiophenols. Moreover, the presence of PTCs enhances the likelihood of the reactant migrating into another phase. This behavior is validated by COSMO-RS calculated liquid–liquid equilibrium (LLE) and interaction energy analysis. The method provides great potential for screening and designing ILs as phase transfer catalysts for heterogeneous liquid–liquid reactions.
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Surfaces and Interfaces
·
2024
·
IF 5.7
Xueling Wei,Yuanhao Yang,Zhen Ma,Qiujie Li,Qian Sun,Dekai Zhang,Enzhou Liu,Hui Miao
Bismuth oxysulfide (Bi 2 O 2 S), as a unique new two-dimensional layered material, has gradually attracted the interest of researchers because of its excellent photoelectric properties. How to enhance its charge kinetics is the key to improve photoelectrochemical (PEC) properties. Herein, the cascade type II-I heterostructure of Bi 2 O 2 S/Bi 2 S 3 /ZnIn 2 S 4 O (oxygen doping) was rationally fabricated by oxygen doping for efficient PEC water splitting through one-step hydrothermal method. Bi 2 S 3 was in close contact with Bi 2 O 2 S through Bi atom sharing, while ZnIn 2 S 4 O has enhanced polarity. The double-synergistic effect of the cascade II-I heterojunction with strong interface interaction and asymmetric crystal modification could greatly promote the transfer efficiency of the surface charge and the bulk charge, inhibited the photogenerated carrier recombination, and enhanced the overall charge dynamics. The results showed that the photocurrent density of Bi 2 O 2 S/Bi 2 S 3 /ZnIn 2 S 4 O composite photoanode was 4.82 mA cm −2 under the condition of 1.23 V vs. RHE, which was 9.09 times with that of monomer Bi 2 O 2 S. This study opened up a new way for the application of Bi 2 O 2 S-based photoelectrodes in the field of PEC water splitting.
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Advanced Composites and Hybrid Materials
·
2025
·Vol. 8
·期 6
·1-17
·
IF 21.8
Lv Shiyu,Yuan Tian,Zhang Xueyan,Feng Menghan,Luo Yuan,Fu Weilin,Fu Kerong,Luo Yanli,Wang Feng,Wang Jixiu
Estrogen is commonly found in dairy farm wastewater, garnering attention owing to its negative impacts on biological health and the environment. Herein, lanthanum ferrite perovskite oxides (LaFeO 3 ) with La defects were synthesized using the sol–gel and hydrothermal methods for efficient persulfate (PMS)-activated degradation of estrogen and other pollutants. Hydrothermally synthesized La 0.7 FeO 3 (H0.7-LFO) was tailored to produce a large amount of O 2 − , achieving 100% degradation of β-estradiol (β-E2) with an initial concentration of 2 mg/L within 60 min. The associated degradation rate constant was 22.03 times of that for sol–gel-synthesized La 0.7 FeO 3 . The considered H-0.7LFO/PMS system exhibited good degradation performance under various conditions, such as the coexistence of different ions, the involvement of humic acid substances, a wide pH range, and multiple reuses, indicating its excellent stability and reusability. When using the H-0.7LFO/PMS system for dairy farm wastewater, the β-E2 degradation capacity reached 82.16–99.25%, indicating notable potential for practical applications. Characterization analysis revealed that introducing La defects reduced the particle size and the number of abundant formed pores within H0.7-LFO. Further, electron transfer compensated for the involved La defect-induced charge imbalance, accelerating the Fe(III)–Fe(II)–Fe(III) redox cycle and enhancing pollutant degradation.
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Journal of Pharmaceutical Analysis
·
2025
·
IF 8.9
Jiaming YUAN,Zhuoping ZHENG,Zhongkang WANG,Hao TIAN,Lingling XI,Jacques CROMMEN,Tingting ZHANG,Jincai WANG,Zhengjin JIANG
Catechol-O-methyltransferase (COMT) inhibition is a critical therapeutic strategy for Parkinson’s disease (PD), yet clinical inhibitors face limitations in bioavailability and hepatotoxicity, driving demand for novel natural scaffolds. In this study, we developed an integrated analytical platform by coupling high-resolution bioassay profiling (HRBP) and affinity-based ligand fishing system to effectively characterize bioactive compounds targeting COMT in Paeonia lactiflora Pall. (the most frequently used core herb in tradition Chinese medicine prescriptions for PD treatment). Parallel High-performance liquid chromatography with diode-array detection and tandem mass spectrometry (HPLC-DAD-MS/MS) coupled with nanofractionation enabled real-time bioactivity mapping via 384-well COMT inhibition assays, while semi-preparative liquid chromatography was employed to further identify co-eluted components. HRBP and immobilized COMT ligand fishing identified 16 and 21 candidates, respectively, with 5 overlapping bioactive markers. Notably, the potent inhibitors galloylpaeoniflorin (IC 50 = 16.2 ± 3.4 μM) and 1,2,3,4,6-O-pentagalloylglucose (IC 50 = 3.1 ± 0.5 μM) exhibited comparable potency to the positive control morin (IC 50 = 10.1 ± 0.7 μM). Molecular docking results further revealed the critical interactions and binding sites between the active compounds and COMT. The validated platform demonstrates significant potential for rapid discovery of plant-derived enzyme inhibitors, bridging advanced separation, bioactivity screening, and mechanistic validation in neurodegenerative therapeutic development.
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PubMed
高影响因子
Inorganic Chemistry Frontiers
·
2016
·Vol. 4
·期 2
·281-288
·
IF 4.532
Miriding Mutailipu,Xin Su,Min Zhang,Zhihua Yang,Shilie Pan
Two new members of zincoborate fluoride series Ban+2Znn(BO3)n(B2O5)Fn (n = 1, 2), namely, Ba3Zn(BO3)(B2O5)F and Ba4Zn2(BO3)2(B2O5)F2 were firstly synthesized as high-quality single crystals via a high-temperature solution method by adjusting the molar ratios of reactants. They were structurally determined by single-crystal X-ray diffraction and their structures can be regarded as three dimensional (3D) framework stacking of 2∞[Zn2B6O16]10− layers for Ba3Zn(BO3)(B2O5)F and 2∞[Zn2B4O8O5/2O1/3]17/3− layers for Ba4Zn2(BO3)2(B2O5)F2. To the best of our knowledge, the two title compounds are the first examples of two kinds of isolated B–O groups that coexist in one zincoborate halide. The structure comparisons were carried out among all the available anhydrous-zincoborates, and it is interesting to conclude that about 80% of zincoborates contain isolated B–O clusters and notably the molar ratio of cation/boron (A/B) affects the polymerization of isolated B–O configuration. What's more, the first-principles calculations, infrared spectra, and UV-vis-NIR diffuse reflectance spectra of title compounds have also been performed.
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TALANTA
·
2026
·
IF 6.7
Tao Li,Weitao Wang,Boyang Dou,Shudie Shen,Wenli Zhao,Yanfei Wang,Xiaoyu Zhao,Botao Teng,Liang Zhu
The development of portable, sensitive, and interference-resistant platforms for on-site Hg 2+ detection in aquatic food samples remains highly desirable for food safety monitoring. Herein, a smartphone-assisted fluorescence/colorimetric dual-mode sensing platform was constructed based on N-doped carbonized polymer dots (N-CPDs). The N-CPDs were prepared from ethylenediaminetetraacetic acid and m -phenylenediamine via one-step crosslinking polymerization. By regulating surface O/N active sites and local conjugated structures, the N-CPDs exhibited fluorescence quenching and colorimetric responses toward Hg 2+ without additional responsive reagents. The limits of detection were 40.91 and 38.97 nM for the fluorescence and colorimetric modes, respectively. Structural characterization and quantum chemical calculations indicated that the matching between key oxygen-containing recognition sites and local conjugated structures is critical to the sensing performance. Mechanistic analysis further revealed Hg 2+ -induced static fluorescence quenching and a coordination-driven colorimetric response. Coupled with smartphone-based RGB analysis, the platform enabled portable quantitative detection of Hg 2+ in aquatic food samples, including fish, shrimp, crab, and seaweed. The recoveries were 90.11–108.88%, with RSDs below 4.98%, and the results agreed well with ICP-OES measurements. This work provides an effective strategy for constructing high-performance CPD-based dual-mode sensing platforms and offers a promising tool for portable and reliable Hg 2+ monitoring in real food samples.
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PubMed
高影响因子
MICROCHEMICAL JOURNAL
·
2026
·
IF 5.2
Xiao-Wen Xu,Hui-Fang Chen,Li-Rong Wu,Bao-Yan Zhang,Fei Peng,Wen-Zhou Zhang,Yan-Li Zheng
o -PD/PVA carbon dots with a protective “polymer armor” were synthesized. • A broad quantitative range (0.1–300 μM) and low LOD (2.4 nM) were achieved for MB. • Intrinsic emission is enhanced by RIR while apparent signal follows IFE. • A digital smartphone platform (B/G ratio) was built for on-site MB monitoring. • High robustness was validated in diverse waters and benchmarked against HPLC. To address the challenges of monitoring methylene blue (MB) across a broad dynamic range in environmental water and industrial wastewater, yellow-emissive carbon dots (CDs) were synthesized from o -phenylenediamine and polyvinyl alcohol (PVA) via a facile one-step solvothermal approach. By leveraging the steric hindrance provided by the long-chain PVA matrix, non-specific probe aggregation in high-concentration environments was effectively inhibited, thereby broadening the dual-stage quantitative range to 0.1–300 μM. Quantitative kinetic investigations revealed a synergistic mechanism of “coexisting apparent quenching and intrinsic enhancement”: the adsorption of MB molecules suppressed non-radiative transitions through spatial confinement effects (quantified by a decrease in k nr ), inducing an anomalous extension of the intrinsic fluorescence lifetime and an elevation in photoluminescence quantum yield. Simultaneously, the substantial spectral overlap integral ( J (λ)) between MB and the CDs triggered a potent inner filter effect (IFE), which dominated the sensitive apparent fluorescence response. The resulting sensing platform demonstrated a segmented linear and semi-logarithmic calibration model across the entire measurement range, achieving a limit of detection (LOD) of 2.4 nM. Furthermore, by integrating a smartphone-based colorimetric algorithm, a self-calibrating sensing system utilizing the B/G ratio was established. Crucially, the analytical reliability and matrix universality were rigorously validated across diverse aquatic sources (domestic tap water, river water, lake water, and naturally contaminated aquaculture wastewater), exhibiting exceptional agreement with independent high-performance liquid chromatography (HPLC) benchmarks (recoveries: 94.0%–104.5%, RSD < 5.9%), which establishes a reliable digital strategy for comprehensive environmental surveillance. Download: Download high-res image (387KB) Download: Download full-size image Molecular-level mechanistic roadmap of the o -PD/PVA probe response toward MB.
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JOURNAL OF CATALYSIS
·
2026
·
IF 6
Long-Gen Hu,Guo-Sheng Zhang,Chen Chen,Pei-Ying Peng,Yong Lu,Xiao-Li Zhao,Ying-Xi Hua,Ye Liu
Hydrocarboxylation of alkynes using formic acid (FA) as carboxyl-source is highly challenging due to the competing decomposition of FA to H 2 /CO 2 and to CO/H 2 O to sacrifice the utilization efficiency of FA as well as to induce the side-reactions. Herein, a series of flexible and steric-bulky bis-P,O-ligands ( L1-L4 ) were synthesized and characterized on purpose to promote this reaction by avoiding unwanted FA-decomposition. It was found that L2 , characteristic with the most electron-rich nature, the bulkiest steric-hindrance, and the convenient P,P-chelation effect, enabled Pd(TFA) 2 highly active and selective for hydrocarboxylation of alkynes with FA under additive-free condition, affording the target α,β -unsaturated branched-carboxylic acids in the yield of 37–85 %. The in situ FT-IR analysis verified that the competing decomposition of FA like dehydrogenation to H 2 /CO 2 and dehydration to CO/H 2 O were completely inhibited, and the labile FA-based hybrid anhydride was the real product generated upon the catalysis of L2 -modifed Pd(TFA) 2 system.
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APPLIED BIOCHEMISTRY AND BIOTECHNOLOGY
·
2026
·
IF 3.3
Wang Zi-Xian,Huang Qiu-Ping,Wu Wei,Li Wan-Ying,Liu Jun-Yang,Wang Ke-Ying,Huang Chun-Xiang,Zhang Ming-Yu,Song Jia-Le
The aim of the present study was to investigate the effects of cyanidin-3,5-O-glucoside (C35G) on intestinal inflammation, mucosal barrier integrity, and fibrogenesis in a dextran sodium sulfate (DSS, 2.5%)-induced mouse model of ulcerative colitis (UC), as well as to elucidate the mechanisms underlying its effects. After a 28-day C35G intervention, UC mice showed significant improvements in clinical symptoms, including weight loss and an increased disease activity index (DAI). Additionally, there was an elevation in serum levels of inflammatory factors such as IL-1β, IL-6, IL-17 A, IL-18, and TNF-α. C35G increased the colonic mRNA levels of Zo1 , Claudin1 , and Occludin , and reduced intestinal epithelial permeability, ultimately promoting the restoration of mucosal barrier integrity in UC mice. In addition, C35G influenced the colonic Nrf2/Keap1 pathway by upregulating the mRNA levels of Cat , Sod1 , Sod2 , and Mgst1 . This modulation was accompanied by an increase in the serum levels of SOD and catalase, as well as a reduction in the levels of the oxidative stress marker MDA. The C35G-induced inhibition of NLRP3 inflammasome activation reduced the expression of intestinal fibrotic factors (α-SMA and Collagen I), ultimately attenuating intestinal fibrosis. Moreover, C35G stimulated autophagy in the intestinal epithelial tissues of UC mice by increasing the protein expression of LC3-II, Beclin 1, p-AMPK, and ULK1 while decreasing the levels of p62, p-Akt, and p-mTOR. These results suggested that C35G reduces oxidative stress and inflammation by acting as an antioxidant and modulating the Nrf2/Keap1 pathway. Additionally, C35G regulates autophagy through the AMPK/Akt/mTOR/ULK1 pathway, thereby improving intestinal inflammation, restoring the compromised intestinal barrier, and preventing intestinal fibrosis in mice with UC. Graphical
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APPLIED CATALYSIS B-ENVIRONMENTAL
·
2026
·
IF 21.1
Yaxiong Zeng,Jie Yu,Beimeng Qi,Fang Tao,Xiaotian Yang,Yulin Wang,Xiaoguang Duan,Hailu Fu
Regulating the microenvironment of single-atom catalysts (SACs) is critical for steering ozone (O 3 ) activation toward selective on-demand reactive species generation. While first-shell coordination engineering modulates the center metal activity, it often disrupts the robust Mn-N 4 symmetry and thus compromises structural stability. Here, we developed atomically dispersed Mn-N 4 -S sites (S-MnN 4 ) that feature sulfur doping in the second coordination shell for catalytic ozonation and water pollutant degradation. Second-shell sulfur incorporation subtly elevated the d -band center and increased the spin state of Mn from low to intermediate, enhancing O 3 adsorption, dissociation and the preferred generation of high-valent Mn(IV)=O species. Consequently, S-MnN 4 achieved a 2.7-fold higher ozone utilization efficiency and double the turnover frequency versus pristine MnN 4 which catalyzed O 3 to primarily yield singlet oxygen. A continuous-flow system using a S-MnN 4 -packed column reactor demonstrated efficient chemical oxygen demand removal and exceptional durability over 170 h for the treatment of real-world wastewater. This work highlights second-shell coordination engineering as a feasible approach to overcome SAC activity-stability trade-off, advancing rational SAC design toward a sustainable environmental remediation.
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Journal of Materials Chemistry A
·
2026
·
IF 9.5
Ziyao Wang,Sijia Huo,Meichen Pan,Yihan Qiu,Ying Tian,Ying Zhou,Wei Yan,Wen Wang,Yu Zhou,Xiaoming Duan
Lithium metal is considered an ideal anode material owing to its high specific capacity, low density, and low redox potential, but its practical use in liquid systems is hindered by dendrite growth and interfacial instability. Solid-state electrolytes (SSEs) offer high thermal stability and mechanical strength, with Li 7 La 3 Zr 2 O 12 (LLZO) particularly attractive for its high ionic conductivity and wide electrochemical window. Semi-solid-state electrolytes (SSSEs), integrating the advantages of SSEs and liquid electrolytes (LEs), can be further enhanced by introducing porous solid frameworks. Such structures improve wettability and transport while providing mechanical support that suppresses dendrites, thereby achieving both high conductivity and structural safety. In this work, a two-dimensional porous solid-state skeleton model was established to investigate the influence of porosity on lithium-ion transport. The percolation threshold was determined to be 47.91% porosity, indicating the minimum connectivity required for efficient ion migration. Based on these insights, a graphite-template sacrificial method was employed to fabricate a highly interconnected porous Li 6.25 Ga 0.25 La 3 Zr 2 O 12 (LGLZO) framework (P G LF). The ionic conductivity of the P G LF-LiPF 6 SSSE reached 3.02×10 -3 S cm -1 at room temperature. The constructed Li/Li cell can be stably cycled for more than 1600 h at 0.5 mA cm -2 , and the capacity retention rate of the LFP/Li cell was 91.62% after 2000 cycles at 2 C. In addition, similar properties can be achieved by replacing the formwork material (charcoal powder). This work established a correlation between porosity and ion transport performance, providing a promising preparation method for high-performance lithium metal batteries (LMBs).
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JOURNAL OF FOOD ENGINEERING
·
2026
·
IF 5.8
Dong Peng,Weiwen Li,Xinyao Liu,Xin Xiong,Hanxiao Bao,Junyuan Huang,Ling Dong,Xuewei Jiang,Pan Li,Bing Du
TPI–glucose conjugates showed improved oil–water interfacial activity. • TPI–glucose conjugates effectively stabilized W/O/W emulsions. • Optimized emulsions encapsulated 89.40% vitamin C and 68.27% β-carotene. • Bioaccessibility was 3.13 and 4.52 times that of free vitamin C and β-carotene. • Prepared W/O/W emulsions had good physical, environmental, and storage stability. This work elucidated the stabilization mechanism of water-in-oil-in-water (W/O/W) emulsions co-encapsulating vitamin C and β-carotene using Trichosanthes kirilowii seed protein isolate (TPI)-glucose conjugates (G1, G2, and G3). Compared with native TPI, the glycated TPI exhibited enhanced interfacial activity, characterized by reduced interfacial tension and elevated rates of diffusion, penetration, and reorganization. The glycated TPI-stabilized W/O/W emulsions demonstrated smaller droplet sizes, higher absolute zeta potential values, and improved emulsifying and rheological properties. Notably, the conjugate-stabilized W/O/W emulsions achieved efficient co-encapsulation of vitamin C and β-carotene. Particularly, the double emulsion stabilized by G2 yielded encapsulation efficiencies of 89.40% and 68.27% for the two bioactive compounds, respectively, and their bioaccessibility was remarkably enhanced to 3.13 and 4.52 times that of their unencapsulated counterparts. Furthermore, the double emulsions stabilized by the conjugates exhibited a lower Turbiscan stability index, higher resistance to elevated temperatures, extreme pH values, and high NaCl concentrations, as well as favorable storage stability. This study demonstrates the potential of TPI-glucose conjugates as promising interfacial stabilizers for W/O/W emulsions and provides important theoretical support for elucidating the regulatory mechanism of plant proteins in interface-dominated food systems. Download: Download high-res image (372KB) Download: Download full-size image
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危险品化学品经营许可证（带存储）