npj Science of Food
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2025
·Vol. 9
·期 1
·1-12
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IF 7.8
Zhang Hongyi,Ma Qiaoling,Wang Weichao,Wang Bin,Liu Jiawen,Wang Fu,Hu Yuan,Chen Lin,Liu Youping,Wang Qi,Chen Hongping
Oysters are recognized for flavor and health benefits, but their shells are regarded as waste, contributing to resource inefficiency. This study investigates the chemical composition and pharmacological activity of oyster shells, using a fraction partitioning approach to separate the oyster shells water extract (WE) into two fractions: WE of extra-membranous (WEE, <1000 kDa) and intra-membranous (WEI, >1000 kDa). Using UPLC-Q-Exactive MS, 231 components were identified such as organic acids, amino acids. ELISA analysis revealed that high-dose WEE significantly increased serum T3, T4, FT3, and FT4 levels while reducing TSH, and improved thyroid tissue lesions. Network pharmacology identified 291 drug-disease intersection targets enriched in the PI3K/AKT pathway. Furthermore, the RT-qPCR and WB results showed that high-dose WEE protected against propylthiouracil-induced goitre by inhibiting the PI3K/AKT/Bcl-2 pathway. This study evaluated the anti-goitre potential properties of WE and provided a theoretical basis for further development of oyster shells as a functional food source.
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BIOORGANIC CHEMISTRY
·
2026
·
IF 5.1
Qingao Xue,Ze Liang,Yi Zhang,Fei Wang,Fulian Wang,Lili Liu,Guang Yang,Lei Yan
The membrane fusion process mediated by the SARS-CoV-2 spike protein is a key therapeutic target. Its heptad repeat 1 (HR1) domain forms a conserved trimeric groove critical for forming the fusion-competent six-helix bundle with HR2. We used DNA-encoded library screening to identify small molecules binding HR1. Hits including Rabeprazole-related compound E (Rab RCE), Omeprazole, Alvimopan, and Olmesartan were characterized. Biophysical assays confirmed binding, while computational simulations revealed distinct interaction modes, with Alvimopan showing high predicted affinity. Cell-cell fusion assays demonstrated potent inhibitory activity for Olmesartan and Rab RCE. Notably, Rabeprazole and Rab RCE showed partial antiviral activity against SARS-CoV-2 variants and HCoV-OC43, rescuing virus-induced apoptosis. Mechanistically, Rabeprazole competitively occupies the HR2-binding groove on HR1, blocking fusion. Our findings identify HR1-targeting molecules like Rabeprazole as promising leads for broad-spectrum coronaviral fusion inhibitors.
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JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
·
2026
·
IF 6.2
Kuan Gao,Qin Geng,Wenhui Zhang,Xin Li,Ping Tong,Anshu Yang,Zhihua Wu,Hongbing Chen
The effects of pH-shifting combined with quercetin binding on peanut Ara h 2 were evaluated using multispectroscopy, cell models, molecular simulation, and correlation analysis. After dual treatment, Ara h 2 exhibited significant structural changes, as evidenced by decreased intrinsic fluorescence and converted α-helix into β-sheet, leading to reduced IgE-binding capacity and diminished ability of dendritic cells and T cells to differentiate toward the Th2 pathway due to the masking of epitopes. Moreover, the binding sites of quercetin gradually shifted toward the hydrophobic core of Ara h 2 with pH changes, which inhibited fluctuations in the aa50–70 region. Finally, according to the correlation analysis, pH-shifting combined with quercetin binding may reduce the allergenicity of Ara h 2 by the migration of many Trp and Tyr residues to the protein surface, which disrupted the conformational epitopes. Therefore, this study provides an approach for the development of hypoallergenic peanut products.
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Journal of Energy Storage
·
2026
·
IF 10.7
Chundong Geng,Xin Gao,Qian Li,Yanqiu Xie,Gang Liu,Haoze Wang,He Bai,Fan Jiang,Hongyan Yue
Although interlayer engineering strategies have demonstrated significant potential in enhancing the electrochemical performance of layered manganese vanadates, the role of intercalated crystal water in regulating charge storage behavior should be clarified. Herein, several manganese vanadates (MnV 2 O 6 ·nH 2 O) with different crystal water contents are fabricated, and the storage behaviors are investigated. When the content of crystal water is limited (n = 2), the interlayer crystal water can act as a “pillar” to enhance ion diffusion kinetics, optimize the interlayer charge distribution, and alleviate structural collapse during charge/discharge cycles. However, excessive water molecules (n = 4) can form metastable coordination configurations and induce localized structural damage during repeated charge/discharge processes. As a result, MnV 2 O 6 ·2H 2 O cathode material exhibits an optimal specific capacity (1318.2 C g −1 at 1 A g −1 ) and cycle stability (84.31% capacity retention after 10,000 cycles) better than that of MnV 2 O 6 (507.9 C g −1 at 1 A g −1 , capacity retention of 61.62%) and MnV 2 O 6 ·4H 2 O (591.3 C g −1 at 1 A g −1 , capacity retention of 67.64%). Furthermore, the hybrid supercapacitor assembled with MnV 2 O 6 ·2H 2 O cathode and activated carbon anode (MnV 2 O 6 ·2H 2 O//AC) demonstrates a superior energy density of 59.12 Wh kg −1 at 690.80 W kg −1 , with 87.03% of the original capacity remaining after 10,000 cycles.
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OPTICAL MATERIALS
·
2020
·
IF 2.779
Kai Xu,Qingtang Cui,Degao Zhong,Zhe Yu,Tianhua Wang,Lifeng Cao,Qibo Wang,Xiaolong Yu,Bing Teng
Research progress of an organic second-order nonlinear optical crystal 2-(4-(dimethylamino)styryl)-benzothiazole (DMASBT) was grown with slow cooling method and its performance characterization in different aspects were reported. It was found that the crystals had a high second harmonic generation efficiency of 9.8 times higher than that of KDP crystal. Crystal structure of the crystal was investigated by single crystal XRD . It was found that the crystal lattice is monoclinic . In addition, the crystal growth mechanism and intermolecular interaction were analyzed by chemical etching and Hirshfeld surface . The functional groups of the raw materials were determined by FT-IR, Raman, 1 H NMR and elemental analysis . UV–vis–NIR spectrum, dielectric properties under different frequencies, thermal stability, and photostability of the crystal in powder state were also studied.
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INORGANIC CHEMISTRY COMMUNICATIONS
·
2023
·
IF 3.8
Shuang-Yin Zhu,Dan Zhao,Wen Liu
The emitting wavelength of Mn 2+ -phosphors is strongly depended by the coordination environment of Mn 2+ for the effect of crystal field. This paper reports a new phosphor Cs 2 Zn 3 (P 2 O 7 ) 2 :Mn 2+ with a broad emitting band from 490 to 700 nm for the three different luminescence centers of Mn 2+ . The emission band at 10 K can be splitted into three Gaussian peaks at 511, 582 and 662 nm, corresponding to the Mn 2+ in Zn 2+ sites, Mn 2+ in Cs + site and Mn 2+ -Mn 2+ dimers, respectively. Moreover, the temperature-cycling measurements were measured to study the thermostability. The results show that 53 % of the luminescent intensity is retained at 175 °C compared to 30 °C. We think that the Cs 2 Zn 3 (P 2 O 7 ) 2 :Mn 2+ phosphor has potential applications in LED lamp field.
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COMBUSTION AND FLAME
·
2018
·
IF 4.494
Xibin Wang,Xiangshan Fan,Kangkang Yang,Jingshan Wang,Ximing Jiao,Zhiyi Guo
s 2-methyltetrahydrofuran (MTHF) has been considered as a potential biofuel candidate for the renewable feedstock and attractive properties. In this study, the spherically propagating flames of the MTHF/isooctane-air mixtures in different blending ratios were investigated at elevated temperatures and pressures over equivalence ratios of 0.8–1.5 in a constant volume chamber using high-speed photography technique. Laminar burning velocities were calculated through nonlinear method and correlated by mixing rules as a function of initial temperature, pressure, equivalence ratio, and blending ratio. To investigate the influence of the potential interaction between MTHF and isooctane , a detailed model was established by merging the models of the two fuels and validated against laminar burning velocity, ignition delay times and flame structure. The laminar flame velocities of MTHF were observed to increase with initial temperature while the flame velocities decrease with increase in pressure. Kinetic analysis indicates that the major consumption pathways for MTHF are through H abstraction reactions at 2 and 5 sites. The H abstraction reactions at methyl group are less competitive. Unsaturated hydrocarbons and aldehydes are produced in high concentration and are the main stable intermediates of MTHF combustion. The laminar burning velocity is sensitive to the reactions of small radicals and some intermediates such as propylene and ethylene. The laminar burning velocities of MTHF/isooctane blends increase with MTHF blending ratio. The influence of blending ratio on laminar burning velocity should attribute to the chemical factors, rather than thermal or diffusion factors . MTHF oxidation generates less proportion of propylene and higher fractions of H, OH than isooctane, reflecting positive chemical effects on laminar burning velocity as MTHF blended. According to the instability analysis, the Markstein length and critical radius shows similar flame instability among different blending ratios.
研究领域:
燃烧科学
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化学动力学
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生物燃料
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能源工程
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热物理
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JOURNAL OF PHYSICAL CHEMISTRY A
·
2011
·
IF 2.732
Min Xie,Yajing Qi,Yongjun Hu
2-Phenylethylamine (PEA) is the simplest aromatic amine neurotransmitter, as well as one of the most important. In this work, the conformational equilibrium and hydrogen bonding in liquid PEA were studied by means of Raman spectroscopy and theoretical calculations (DFT/MP2). By changing the orientation of the ethyl and the NH2 group, nine possible conformers of PEA were found, including four degenerate conformers. Comparison of the experimental Raman spectra of liquid PEA and the calculated Raman spectra of the five typical conformers in selected regions (550−800 and 1250−1500 cm−1) revealed that the five conformers can coexist in conformational equilibrium in the liquid. The NH2 stretching mode of the liquid is red-shifted by ca. 30 cm−1 relative to that of an isolated PEA molecule (measured previously), implying that intermolecular N−H···N hydrogen bonds play an important role in liquid PEA. The relative intensity of the Raman band at 762 cm−1 was found to increase with increasing temperature, indicating that the anti conformer might be favorable in liquid PEA at room temperature. The blue shift of the band for the bonded N−H stretch with increasing temperature also provides evidence of the existence of intermolecular N−H···N hydrogen bonds.
研究领域:
物理化学
·
光谱学
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计算化学
·
分子结构
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JOURNAL OF ORGANIC CHEMISTRY
·
2019
·
IF 4.745
Yu Shangguan,Fazhou Yang,Hao Deng,Hao Liu,Ziyan Liu,Wanyue Zhuang,Chenxi Qiao,Aizheng Wang,Yumei Xiao,Cheng Zhang
A copper-catalyzed three-component difunctionalization of aromatic alkenes to access 1,4-naphthoquinone derivatives with diverse structures is described. Experiments show that the difunctionalization reaction is accompanied by ester exchange reaction with the solvent. In this method, α-bromocarboxylates are used as radical precursors and 2-amino-1,4-naphthoquinones as radical trapping reagents. The substrate scope is broad because various aromatic alkenes, 2-amino-1,4-naphthoquinones, and α-bromocarboxylates are employed in the reaction, and corresponding products are obtained in moderate to good yields.
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FREE RADICAL BIOLOGY AND MEDICINE
·
2026
·
IF 8.2
Zhen Zhang,Hang Han,Liyang Ding,Hong Yang,Yu Deng,Yitong Shang,Tengjiao He,Xinru Cui,Bo Xu,Xufeng Fu
Di(2-ethylhexyl) phthalate (DEHP), a widely utilized plasticizer, impairs male reproductive function; however, the precise mechanisms underlying this effect have yet to be fully elucidated. This study investigates DEHP-induced spermatocyte toxicity and identifies therapeutic strategies. Integrated network toxicology and proteomics delineated testicular toxicity mechanisms through multi-dimensional analyses. We demonstrate that DEHP exposure induces spermatocyte ferroptosis via PINK1/Parkin-mediated mitophagy. Mechanistically, the bioactive metabolite MEHP promotes NRF2 degradation through the ubiquitin-proteasome pathway, inducing excessive mitochondrial clearance. This process mediates mitochondrial Fe 2+ efflux, causing iron dysregulation and lipid peroxidation. Pharmacological inhibition of mitophagy by CsA attenuated ferroptosis and restored iron homeostasis, confirming ferroptosis dependence on mitophagic activation. Crucially, NRF2 activation concurrently suppresses both mitophagic flux and ferroptotic execution. MEHP-induced NRF2 degradation initiates pathological mitophagy and facilitates mitochondrial iron efflux, resulting in dysregulated iron metabolism within spermatocytes. This cascade culminates in spermatocyte ferroptosis mediated by Fe 2+ accumulation and lipid peroxidation. This work provides definitive evidence linking environmental toxicant-induced mitophagy to germ cell ferroptosis, identifies NRF2 as a central regulator of this pathway, and proposes targeted mitophagy inhibition combined with NRF2 stabilization as therapeutic interventions.
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TALANTA
·
2026
·
IF 6.1
Chuanxuan Zhou,Shaowei Li,Ziyi Zhang,Dousheng Han,Fuchao Yang
The ultimate optimization of natural systems in terms of “structure-function-environment adaptation” can provide inspiration for the design of advanced materials. Considering the urgent demand for efficient detection of 2-butanone in industrial safety and environmental monitoring, and the limitations of existing WO 3 -based gas sensors including low response intensity and poor selectivity, this research focuses on developing modified WO 3 -based composite materials with enhanced gas sensing performance using natural biological templates. In this work, an immersion process combined with calcination technology was employed to successfully replace the biosensitive scaffolds on pollen grains with gas-sensitive CeO 2 /WO 3 composites. This material exhibits outstanding response to 2-butanone at 185 °C, significantly surpassing the undoped sample while maintaining high selectivity. The outstanding sensing performance is attributed to its unique hierarchical structure and the synergistic effect of the CeO 2 /WO 3 heterostructure. This study provides a new perspective for us to explore low-cost gas sensors with natural biological morphologies and opens up new possibilities for expanding the applications of WO 3 -based composites.
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JOURNAL OF HYDROLOGY
·
2026
·
IF 6.3
Bowen Li,Tingting Yang,Shibin Liu,Meng Yao,Jun Dong
The uneven distribution of colloidal Mg(OH) 2 in heterogeneous porous media poses a significant challenge for its effective application in groundwater remediation. To address this issue, this study introduces a novel approach using xanthan gum (XG) as a viscosity modifier to enhance the migration of colloidal Mg(OH) 2 into low permeability zone. Results indicate that XG is highly compatible with colloidal Mg(OH) 2 , viscosity modified colloidal Mg(OH) 2 (VMC-Mg(OH) 2 ) exhibits significant shear thinning properties. The increased viscosity effectively reduces the deposition of colloidal Mg(OH) 2 and facilitates its return to groundwater. With the addition of XG to the system, the collision efficiency ( η ) between colloidal Mg(OH) 2 and porous media decreased from 0.00865 to 0.00142, while the attachment efficiency ( α ) was reduced from 0.4858 to 0.1038. These variations notably enhance the migration performance of colloidal Mg(OH) 2 , with C/C 0 increasing from 0.12 to 0.94. The incorporation of XG also leads to a substantial increase in colloidal Mg(OH) 2 sweep efficiency in low permeability zone, rising from 53.6 % to 92.5 % as the XG concentration increased from 0 mg/L to 200 mg/L. Moreover, the simulation of collision efficiency ( η ) and attachment efficiency ( α ) accurately predicts the migration of VMC-Mg(OH) 2 in heterogeneous porous media, with a maximum error of 5.39 %. These findings highlight the significant potential of VMC-Mg(OH) 2 as a reactive reagent for remediating contamination in low permeability zone
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