JOURNAL OF MOLECULAR LIQUIDS
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2022
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IF 6.633
Chunlei Zhang,Xia Zhu,Chenliang Peng,Chaoyi Guo
The α-zirconium phosphate can act as a potential adsorbent for recycling rare earth ions in tailwater because of the abundant surface -POH groups and the layered structure. The adsorption behaviors and mechanism of rare earth La 3+ on the material were studied through experimental and density functional theory (DFT) calculation methods. The experimental results show that the adsorption process conformed to pseudo-first-order kinetics and Langmuir isotherm model, with the maximum adsorption amount of 37.1 mg⋅g −1 . La 3+ was mainly adsorbed through ion exchange with the proton of surface -POH. The presence of impurity Al 3+ had a great influence on the adsorption of La 3+ on α-ZrP contrary to the case of NH 4 + . DFT calculations further proved that the oxygen of -Zr O P- and -POH acted as adsorption sites of α-ZrP, and the adsorption energies of La 3+ , Al 3+ and NH 4 + were −375.7, −2149.5 and −22.8 kJ⋅mol −1 , respectively, in the order of Al 3+ > La 3+ > NH 4 + , consistent with the experimental results. The partial density of states (PDOS) suggested that the bonding peaks between La 4d and O s 2p orbitals occurred in the energy range of −9 to 0 eV.
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MICROCHEMICAL JOURNAL
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2023
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IF 4.8
Hui-Ting Cao,Tiansheng Zhao,Wei Liu,Cai-Ying Xu,Yi-Jing Liao,Xi-Luan Yan,Xi Mai,Na Li
α-Glucosidase (α-Glu) is an enzyme that plays an essential role in the digestion of carbohydrates, and its activity detection and inhibitor screening are crucial for the therapy of diseases and development of new drugs. In this study, α-Glu can catalyze the hydrolysis of α-arbutin to produce hydroquinone (HQ), and HQ can regulate the in-situ synthesis of polymer carbon dots (PCDs) with ethylenediamine (EDA). PCDs and tetraphenylporphyrin tetrasulphonic acid (TPPS) are separately designed as green and red fluorescent sensing units. With the increase of α-Glu concentration, the number of PCDs is gradually increased, resulting in enhancement of green fluorescence and quenching of red fluorescence. Conversely, when α-Glu inhibitors (AGIs) are present, the activity of α-Glu is inhibited, leading to weak green fluorescence and strong red fluorescence. Thus a ratiometric fluorescence sensor was designed for the determination of α-Glu activity and screening of AGIs. The developed ratiometric sensor exhibits a linear relationship between fluorescence intensity ratios and α-Glu concentrations (0.01 to 0.04 U/mL) with limit of detection of 0.184 mU/mL, which is much lower than the single fluorescence model. In addition, rapid and portable detection of α-Glu can be achieved using a smartphone with a color picking software installed as a signal detection device, which greatly reduces the cost and time of detection and provides a promising method for qualitative identification and quantitative analysis of α-Glu in the resource-limited areas. Moreover, the method is very promising for high-throughput screening AGIs from natural products.
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Food Chemistry-X
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2023
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IF 6.1
Jie Zhao,Shuaiqian Wang,Diandian Jiang,Yan Lu,Yu Chen,Yong Tang,Jie Tang,Zhenju Jiang,Hongbin Lin,Wei Dong
This work systematically investigated the dose–response interaction between hydroxy- α -sanshool ( α -SOH) and pork myofibrillar proteins (MPs) via spectroscopy, molecular docking, and molecular dynamics simulation methods. Results showed that MPs bound with low α -SOH can enhance the surface hydrophobicity and particle size of MPs, whereas high concentrations were exactly the opposite. The main interaction force in α -SOH/MPs complex changed from hydrophobic to hydrogen bonding with increased α -SOH. α -SOH causes tryptophan quenching and bring about a red shift at low concentration, as well as to promote α -helix conversion into β- sheet in MPs. Simultaneously, molecular docking and dynamics simulations verified that hydrogen bonding and hydrophobic forces were the main contributors to α -SOH/MPs complex, indicating that the binding of α -SOH with MPs proceeded spontaneously with high intensity, in which TYR286 contributed the most significant energy. Therefore, revealing the binding mechanism of α -SOH and MPs can contribute to the deep processing of numbing meat products.
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JOURNAL OF SOLID STATE CHEMISTRY
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2023
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IF 3.3
Yuting Hu,Ting Cheng,Zhaozhong Jiang,Kai Qin,Han He,Chengzhu Zhu
Fe-MIL-101-NH 2 was prepared by solvothermal method with ferric nitrate and 2-Aminoterephthalic Acid (DBC-NH 2 ), and Fe-MIL-101-NH 2 as precursor was calcined to prepare α-Fe 2 O 3 catalyst. The optimum synthesis condition and the NO conversion efficiency of α-Fe 2 O 3 were systematically investigated, and its crystallinity, micro-morphology and surface acidity were characterized. The results showed that α-Fe 2 O 3 over calcination at 400 °C for 1 h had excellent catalytic activity, SO 2 tolerance, water resistance, and stability. When an initial NO concentration of 500 ppm, the gas hourly space velocity (GHSV) of 35000 h −1 , and a reaction temperature of 350 °C, the NO conversion efficiency of α-Fe 2 O 3 remained above 90 %. The crystal structure of the catalyst was α-Fe 2 O 3 which retained the original octahedral morphology of Fe-MIL-101-NH 2 and increased a lot of new pores, leading to more abundant Lewis acid sites for promoting NO conversion efficiency.
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APPLIED SURFACE SCIENCE
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2023
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IF 6.7
Hongzhi Chen,Ke Tian,Taiping Qing,Xiaoqing Liu,Jiangling Mao,Jingxi Qin,Shunfeng Jiang
The development of efficient and environmentally friendly catalysts for activating persulfate is the focus of advanced oxidation treatment of organic contaminants. Manganese dioxide (MnO 2 ), which has a multivalent nature and is a low-toxic natural stock, has the ability to immediately oxidize pollutants. In order to further improve its catalytic performance, the α-MnO 2 nanofiber coated with graphene oxide (α-MnO 2 @GO) was prepared by one-step hydrothermal method, and worked as a peroxmonsulfate (PMS) activator for efficient degradation of tetrabromobisphenol A (TBBPA). The structure characterization results indicate that α-MnO 2 nanofibers are successfully encapsulated by graphene and assembled into a three-dimensional layered structure. The factors affecting the catalytic degradation of TBBPA by this catalyst are investigated in detail. Under optimal conditions, the highest removal ratio of TBBPA could reach 100% after treatment of 20 min by α-MnO 2 @GO/PMS system, and a good mineralization efficiency of up to 79.50% is obtained. Electron paramagnetic resonance detection combined with quenching experiments showed that sulfate radical and hydroxyl radical played a role in the degradation of TBBPA. Based on X-ray photoelectron spectroscopy and free radical scavenging experiments, the peroxmonsulfate activation mechanism by α-MnO 2 @GO was proposed. Finally, based on the discovered intermediates, two potential TBBPA degradation routes using this catalyst were suggested. This study not only provides a new strategy for improving the catalytic activity of MnO 2 but also sheds new insight into the application of eco-friendly natural stock for environmental remediation.
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JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
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2023
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IF 6.1
Abdulbaset Al-Romaima,Guilin Hu,Yanbing Wang,Chenxi Quan,Haopeng Dai,Minghua Qiu
Six new (1, 2, 3, 5, 6, and 8) and seven known (4, 7, 9, 10, 11, 12, and 13) diterpenoids have been identified in the pulp of Coffea arabica. The structures of new diterpenoids were elucidated by extensive spectroscopic analysis, including 1D, 2D NMR (HSQC, HMBC, 1H–1H COSY, and ROESY), HRESIMS, IR, DP4+, electronic circular dichroism, and X-ray crystallography analysis. Compound 1 is ent-labdane-type diterpenoid, whereas compounds (2–13) are ent-kaurane diterpenoids. The result of α-glucosidase inhibitory assay demonstrated that compounds (1, 3, 5, 7, and 10) have moderate inhibitory activity with IC50 values of 55.23 ± 0.84, 74.02 ± 0.89, 66.46 ± 1.05, 49.70 ± 1.02, and 76.34 ± 0.46 μM, respectively, compared to the positive control (acarbose, 51.62 ± 0.21 μM). Furthermore, molecular docking analysis has been conducted to investigate the interaction between the compounds and the receptors of α-glucosidase to interpret their mechanism of activity. This study is the first investigation that successfully discovered the presence of diterpenoids within the coffee pulp.
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JOURNAL OF COORDINATION CHEMISTRY
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2023
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IF 1.9
Yanbing Yin,Yang Liu,Zhou Wang,Yongming Feng,Bei Jiang
A ternary composite α-DMACoPc/UiO-66-NH2/TiO2 was synthesized by solvothermal method and characterized by X-ray powder diffraction (XRD), X-ray photoelectron spectroscopy (XPS), Fourier transform infrared (FT-IR), scanning electron microscopy (SEM) and other means. The composite catalyst was applied to decompose methylene blue dye in visible light, and the degradation rate reached 93.4%. Compared with the monomer, the composite significantly enhanced the efficiency of the catalytic degradation due to the synergistic effect between composites. The transport speed of charge is accelerated and the recombination of hole-electron pairs is inhibited due to the larger specific surface area. A feasible scheme was provided for preparation of composite catalyst and photocatalytic degradation of dye.
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JOURNAL OF ALLOYS AND COMPOUNDS
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2023
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IF 6.2
Weixue Yang,Jiaqi Zhao,Zhen Li,Jiayu Xin,Fei Li,Yu Wang
Introducing light energy into the charging/discharging process is an effective strategy to reduce the overpotential of Li−O 2 battery, which leads that the battery has higher energy conversion efficiency and better battery performance. However, the development has been hampered by the lack of suitable photocatalysts and cathode structure to accommodate the insoluble Li 2 O 2 . In order to overcome the aforementioned difficulties, a bifunctional photocatalyst α-Fe 2 O 3 /SnO 2 (FS) heterojunction was designed as the cathode to improve the charging/discharging overpotentials simultaneously. The photogenerated electrons and holes from FS participated in the oxygen reduction reaction (ORR) and oxygen revolution reaction (OER) under illumination, giving rise to an ultra-low charging/discharging overpotential of 0.01 V (energy efficiency up to 99.7%), which improved the electrochemical reaction kinetics of the Li−O 2 battery strikingly. In addition, the FS cathode exhibited excellent cycle stability under light (the battery energy efficiency can still maintain 80% after 252 cycles). The bifunctional catalyst designed in this paper has profoundly proved that the band engineering strategy can effectively utilize solar energy and provide important insights for understanding the mechanism of photo-assisted Li−O 2 battery.
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DIAMOND AND RELATED MATERIALS
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2023
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IF 4.1
Hui Zhao,Feifei Nie,Shuhui Liu,Yuanhao Li,Kezhong Wu,Mingxing Wu
Molybdenum-based carbides , as one of the representatives of transition metal compounds, are a promising alternative to the expensive and resource constrained Pt-based counter electrode (CE) in dye-sensitized solar cells (DSSCs). Herein, a series of hierarchical α-MoC 1- x @N-doped carbon (MDNC) composites are transformed from the step-by-step pyrolysis of uniformly Mo-based compounds and dopamine precursors at the temperatures of 650, 750, 850, and 950 °C under N 2 atmosphere, respectively. The MDNC precursors were synthesized by a simple one-step self-polymerization in a water-in-oil system. And then, the obtained MDNC nanocrystalline composites can accelerate electron conduction and improve the electrocatalytic property of the tri-iodide reduction reaction (IRR) owing to the C carrier obtained through the pyrolysis process and the N-doped of α-MoC 1- x by the carbonization of dopamine and the high temperature nitrogen atmosphere. In addition, the distinct hierarchical structure of MDNC with well-developed porosity and high specific surface area can expose numerous active catalytic sites. The DSSCs using the MDNC series as CEs for I 3 − /I − exhibit power conversion efficiencies (PCE) of 5.99 %, 6.35 %, 6.57 % and 5.57 %, respectively, which were versus 5.83 % of Pt CE.
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CHEMICAL ENGINEERING SCIENCE
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2023
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IF 4.7
Mingzu Liu,Xiuxiu Zhao,Zefeng Ma,Bing Yuan,Fengli Yu,Congxia Xie,Shitao Yu
As a naturally rigid polycyclic biomass platform compound without oxygen, α-pinene has always been expected to develop high-energy–density fuel with both good combustion performance and cryogenic properties by increasing carbon number in a high atom economical way. The present work has explored the screening of alkylation blocks for α-pinene over H 3 PW 12 O 40 (HPW). Here, a novel pinene-based blended fuel was prepared through cross-alkylation of α-pinene with mixed isobutane/isobutene, the common low-cost feedstock of alkylated gasoline. The reaction conditions including feed composition, reaction time, catalyst dosage, and reaction temperature were optimized. The mechanism of the hybrid alkylation process was further computationally speculated and experimentally verified. Produced liquid hydrocarbon products after hydrogenation and vacuum distillation possessed higher net heat of combustion and flash point than those of pinane, and lower freezing point and viscosity than those of dimers fuel from pinene. These favorable performances indicate that alkylated pinanes have promising potential as high-energy aviation fuel.
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ENVIRONMENTAL POLLUTION
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2023
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IF 8.9
Yingying Sun,Jie Chen,Wei Wang,Lizhong Zhu
Persistent organic pollutants (POPs) in agricultural soil often triggered metabolic alterations and phytotoxicity in plants, ultimately threatening crop quality. Unraveling the phytotoxic mechanisms of POPs in crops is critical for evaluating their environmental risks. Herein, the molecular mechanism of POP-induced phytotoxicity in rice ( Oryza sativa L.) was analyzed using metabolic profile, enzyme activity , and gene expression as linkages, including polycyclic aromatic hydrocarbons, polybrominated diphenyl ethers , polychlorinated biphenyls, and phthalate esters. Despite no observable changes in phenotypic traits (e.g., biomass and length of aboveground), the levels of reactive oxygen species (ROS) were promoted under stresses of the tested POPs, particularly 2,2′,4,4′-tetrabromodiphenyl ether (BDE-47), dibutyl phthalate (DBP), and di(2-ethylhexyl) phthalate (DEHP). Metabolomics analysis revealed that ROS contents positively correlated with metabolic perturbation levels ( r = 0.83), among which the galactose metabolism was significantly inhibited when exposed to DBP, DEHP, or BDE-47. The α-Galactosidase (α-Gal) involved in galactose metabolism was targeted as the key enzyme for the phytotoxicity of DBP, DEHP, and BDE-47, which was revealed by the inhibition of saccharide levels (45.5−82.1%), the catalytic activity of α-Gal (18.5−24.3%), and the gene expression (28.5−34.5%). Molecular docking simulation suggested that the three POPs occupied the active sites of α-Gal and formed a stable protein-ligand complex, thus inhibiting the catalytic activity of α-Gal. Partial least-squares regression analysis indicated that α-Gal activity was negatively associated with hydrogen bond acceptor, rotatable bond, and topological polar surface area of POPs. The results offered novel insights into the molecular mechanisms of phytotoxicity of POPs and provided important information for evaluating the environmental risk of POPs.
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APPLIED MICROBIOLOGY AND BIOTECHNOLOGY
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2023
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IF 5
Si Zhenyuan,Cai Yang,Zhao Lang,Han Lu,Wang Feng,Yang Xiaobing,Gao Xiangdong,Lu Meiling,Liu Wei
Abstract α-L-Arabinofuranosidases (Abfs) play a crucial role in the degradation of hemicelluloses, especially arabinoxylans (AX). Most of the available characterized Abfs are from bacteria, while fungi, as natural decomposers, contain Abfs with little attention given. An arabinofuranosidase ( Th Abf1), belonging to the glycoside hydrolase 51 (GH51) family, from the genome of the white-rot fungus Trametes hirsuta , was recombinantly expressed, characterized, and functionally determined. The general biochemical properties showed that the optimal conditions for Th Abf1 were pH 6.0 and 50°C. In substrate kinetics assays, Th Abf1 preferred small fragment arabinoxylo-oligosaccharides (AXOS) and could surprisingly hydrolyze di-substituted 2 3 ,3 3 -di-L-arabinofuranosyl-xylotriose (A 2,3 XX). It also synergized with commercial xylanase (XYL) and increased the saccharification efficiency of arabinoxylan. The crystal structure of Th Abf1 indicated the presence of an adjacent cavity next to the catalytic pocket which led to the ability of Th Abf1 to degrade di-substituted AXOS. The narrow binding pocket prevents Th Abf1 from binding larger substrates. These findings have strengthened our understanding of the catalytic mechanism of GH51 family Abfs and provided a theoretical foundation for the development of more efficient and versatile Abfs to accelerate the degradation and biotransformation of hemicellulose in biomass. Key points ThAbf1 from Trametes hirsuta degraded di-substituted arabinoxylo-oligosaccharide. ThAbf1 performed detailed biochemical characterization and kinetics. ThAbf1 structure has been obtained to illustrate the substrate specificity. Graphical abstract
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