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Food Science and Human Wellness 2024年第4期13卷 2317-2326页

作者： Hang Gao Jian Zhang Li Liu Lijun Fu Yan Zhao Germán Mazza Xin Zhang Beijing Academy of Food Sciences 100068 BeijingChina Institute for Research and Development in Process engineering Biotechnology and Alternative Energies(PROBIENCONICET-UNCo)8300 NeuquénArgentina

Free amino acid(FAA)is the important component of vinegar that infl uences quality perception and consumer *** is one of the major metabolites produced by microorganisms;however,the microbial metabolic network on FAA biosynthesis remains *** metagenomic analysis,this work aimed to elucidate the roles of microbes in FAA biosynthesis during Monascus rice vinegar *** profiles from functional analyses showed 14 dominant genera with high contributions to the metabolism *** metabolic network for FAA biosynthesis was then constructed,and the microbial distribution in different metabolic pathways was *** results revealed that 5 functional genera were closely involved in FAA *** study illuminated the metabolic roles of microorganisms in FAA biosynthesis and provided crucial insights into the functional attributes of microbiota in vinegar fermentation.

关键词： Monascus rice vinegar Metagenomic analysis Free amino acid synthesis Metabolic pathway Microbial distribution

Structure-guided isolation of anti-neuroinflammatory sesquiterpene coumarins from Ferula sinkiangensis

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Chinese Journal of Natural Medicines 2024年第7期22卷 643-653页

作者： DANG Wen GUO Tingting ZHOU Di MENG Qingqi FANG Mingxia CHEN Gang LIN Bin HOU Yue LI Ning School of Traditional Chinese Materia Medica Key Laboratory of Innovative Traditional Chinese Medicine for Major Chronic Diseases of Liaoning ProvinceKey Laboratory for TCM Material Basis Study and Innovative Drug Development of Shenyang CityShenyang Pharmaceutical UniversityShenyang 110016China College of Life and Health Sciences Northeastern UniversityShenyang 110004China School of pharmaceutical engineering Shenyang Pharmaceutical UniversityShenyang 110016China

The resin of Ferula sinkiangensis has been traditionally utilized for treating gastrointestinal disorders,inflammation,tumors,various cancers,and alopecia *** primary bioactive constituents,sesquiterpene coumarins,have demonstrated notable therapeutic potential against *** this study,a structure-guided fractionation method was used to isolate nine novel sesquiterpene coumarins from the resin of *** compounds were characterized and structurally elucidated using comprehensive physicochemical and spectroscopic techniques,including calculated electronic circular dichroism(ECD).Anti-neuroinflammatory assays revealed that compounds 2,3,and 6 significantly inhibited nitric oxide(NO)production in lipopolysaccharide(LPS)-stimulated BV2 microglial cells,with IC_(50)values ranging from 1.63 to 12.25μmol·L^(−1).

关键词： Ferula sinkiangensis Sesquiterpene coumarins Structure elucidation Anti-neuroinflammatory activity

Transfer learning enhanced graph neural network for aldehyde oxidase metabolism prediction and its experimental application

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Acta Pharmaceutica Sinica B 2024年第2期14卷 623-634页

作者： Jiacheng Xiong Rongrong Cui Zhaojun Li Wei Zhang Runze Zhang Zunyun Fu Xiaohong Liu Zhenghao Li Kaixian Chen Mingyue Zheng Drug Discovery and Design Center State Key Laboratory of Drug ResearchShanghai Institute of Materia MedicaChinese Academy of SciencesShanghai 201203China University of Chinese Academy of Sciences Beijing 100049China College of Computer and Information engineering Dezhou UniversityDezhou 253023China AI Department Suzhou Alphama Biotechnology Co.Ltd.Suzhou 215000China Shanghai Institute for Advanced Immunochemical Studies and School of Life Science and TechnologyShanghaiTech UniversityShanghai 200031China State Key Laboratory of pharmaceutical biotechnology Nanjing UniversityNanjing 210023China

Aldehyde oxidase(AOX)is a molybdoenzyme that is primarily expressed in the liver and is involved in the metabolism of drugs and other ***-mediated metabolism can result in unexpected outcomes,such as the production of toxic metabolites and high metabolic clearance,which can lead to the clinical failure of novel therapeutic *** models can assist medicinal chemists in rapidly evaluating the AOX metabolic risk of compounds during the early phases of drug discovery and provide valuable clues for manipulating AOX-mediated metabolism *** this study,we developed a novel graph neural network called AOMP for predicting AOX-mediated *** integrated the tasks of metabolic substrate/non-substrate classification and metabolic site prediction,while utilizing transfer learning from 13C nuclear magnetic resonance data to enhance its performance on both *** significantly outperformed the benchmark methods in both cross-validation and external *** AOMP,we systematically assessed the AOX-mediated metabolism of common fragments in kinase inhibitors and successfully identified four new scaffolds with AOX metabolism liability,which were validated through in vitro ***,for the convenience of the community,we established the first online service for AOX metabolism prediction based on AOMP,which is freely available at https://***.

关键词： Drugmetabolism Aldehyde oxidase Transferlearning Graph neural network Kinase inhibitor

New phenylbutenoids and terpene glycosides from Ginkgo biloba leaves

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Chinese Journal of Natural Medicines 2024年第2期22卷 161-170页

作者： SUN Zeshi LIN Shan WU Zhi-Li DONG Hong-Yuan XU Xi-Ke LI Hui-Liang WANG Jinxin School of Pharmacy Second Military Medical UniversityShanghai 200433China State Key Laboratory of New Drug and pharmaceutical Process Shanghai Institute of Pharmaceutical IndustryChina State Institute of Pharmaceutical IndustryShanghai 201203China

Our continued works on the chemical constituents of Ginkgo biloba(***)leaves has led to the isolation of two novel phenylbutenoids(1,2),along with five previously unidentified terpene glycosides(3−7).Among them,compounds 1 and 2 represent unique(Z)-phenylbutenoids,3−6 are megastigmane glycosides,and 7 is identified as a rare bilobanone glycoside(Fig.1).This study marks the first reported isolation of phenylbutenoid and bilobanone glycoside from *** chemical structures of these compounds were elucidated through extensive spectroscopic analysis,including HR-ESI-MS and various 1D and 2D NMR ***,the absolute configurations of these molecules were determined using Mosher’s method,ECD experiments,and Cu-KαX-ray crystallographic analyses.

关键词： Ginkgo biloba Phenylbutenoid Megastigmane glycoside Bilobanone glycoside

Photo-controllable antifouling hydrogels embedded with AgNPs coated spiropyran functionalized mesoporous silica for long-term antibacterial activity

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Nano Research 2024年第9期17卷 8337-8349页

作者： Wei Su Fei Wang Bing Chen Ruoke Li Jindian Liu Junjie Xu Jianhua Fan Yueling Liu State Key Laboratory of Bioreactor engineering East China University of Science and TechnologyShanghai 200237China Department of Applied Biology School of BiotechnologyEast China University of Science and TechnologyShanghai 200237China

Silver nanoparticles(AgNPs)are widely used in antimicrobial ***,its easy aggregation and rapid loss hinder the effective *** address this issue,a novel stimuli-responsive antibacterial nanocomposite(Ag@SP-MSN)was developed based on spiropyran covalently conjugated mesoporous silica nanoparticles(284.6 nm)and AgNPs(27.1 nm)via strong electrostatic *** transmission electron microscopy(TEM)and atomic force microscopy(AFM)images proved the successful modification of AgNPs onto *** light-induced maximum loading amount towards AgNPs was calculated to be 95.0 wt.%after ultraviolet irradiation,while the amount of AgNPs released from Ag@SP-MSN was 94.4 wt.%under visible light in the aid of ammonia(0.1%,v/v).Upon cycled light irradiation,Ag@SP-MSN could recover 84.5 wt.%of AgNPs even after four *** proposed Ag@SP-MSN exhibited better antibacterial activity against both *** and *** than Ag@MSN under visible light illumination,indicating the efficient photo-responsive isomerization of ***,the Ag@SP-MSN embedded gel demonstrated outstanding antifouling ability even after 21 days when compared to AgNPs *** long-term photo-controllable antifouling property proved the excellent reversible absorption and release of Ag@SP-MSN towards *** work provides new insights into the safe utilization of nanomaterials,offering promising advancements to meet clinical antibacterial requirements.

关键词： light-responsive silver nanoparticles spiropyran mesoporous silica nanoparticles antibacterial activity

In situ visualization of the cellular uptake and sub-cellular distribution of mussel oligosaccharides

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Journal of pharmaceutical Analysis 2024年第6期14卷 840-850页

作者： Zhenjie Yu Huarong Shao Xintian Shao Linyan Yu Yanan Gao Youxiao Ren Fei Liu Caicai Meng Peixue Ling Qixin Chen Key Laboratory for biotechnology Drugs of National Health Commission School of Pharmaceutical Sciences&Institute of Materia MedicaMedical Science and Technology Innovation CenterShandong First Medical University&Shandong Academy of Medical SciencesJinan250117China Key Laboratory of Biopharmaceuticals Engineering Laboratory of Polysaccharide DrugsNational-Local Joint Engineering Laboratory of Polysaccharide DrugsShandong Academy of Pharmaceutical ScienceJinan250101China Shenzhen Research Institute of Xiamen University ShenzhenGuangdong518057China School of Life Sciences Medical Science and Technology Innovation CenterShandong First Medical University&Shandong Academy of Medical SciencesJinan250117China Departments of Diagnostic Radiology SurgeryChemical and Biomolecular Engineeringand Biomedical EngineeringYong Loo Lin School of Medicine and Faculty of EngineeringNational University of SingaporeSingapore119074Singapore School of pharmaceutical Sciences Shandong UniversityJinan250101China

Unlike chemosynthetic drugs designed for specific molecular and disease targets,active small-molecule natural products typically have a wide range of bioactivities and multiple targets,necessitating extensive screening and *** address this issue,we propose a strategy for the direct in situ microdynamic examination of potential drug candidates to rapidly identify their effects and mechanisms of *** a proof-of-concept,we investigated the behavior of mussel oligosaccharide(MOS-1)by tracking the subcellular dynamics of fluorescently labeled MOS-1 in cultured *** recorded the entire dynamic process of the localization of fluorescein isothiocyanate(FITC)-MOS-1 to the lysosomes and visualized the distribution of the drug within the ***,lysosomes containing FITC-MOS-1 actively recruited lipid droplets,leading to fusion events and increased cellular lipid *** drug behaviors confirmed MOS-1 is a candidate for the treatment of lipid-related ***,in a high-fat HepG2 cell model and in high-fat diet-fed apolipoprotein E(ApoE)^(-/-)mice,MOS-1 significantly promoted triglyceride degradation,reduced lipid droplet accumulation,lowered serum triglyceride levels,and mitigated liver damage and ***,our work supports the prioritization of in situ visual monitoring of drug location and distribution in subcellular compartments during the drug development phase,as this methodology contributes to the rapid identification of drug ***,this methodology is significant for the screening and development of selective small-molecule drugs,and is expected to expedite the identification of candidate molecules with medicinal effects.

关键词： Cellular imaging Fluorescence labeling Mussel oligosaccharide Lipid metabolism

Numerical simulations for radon migration and exhalation behavior during measuring radon exhalation rate with closed-loop method

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Nuclear Science and Techniques 2024年第1期35卷 81-95页

作者： Ming Xia Yong-Jun Ye Shu-Yuan Liu School of Resources Environment and Safety engineering University of South ChinaHengyang 421001China Key Discipline Laboratory for National Defense for biotechnology in Uranium Mining and Hydrometallurgy University of South ChinaHengyang 421001China

Accurate measurements of the radon exhalation rate help identify and evaluate radon risk regions in the *** these measurement methods,the closed-loop method is frequently ***,traditional experiments are insufficient or cannot analyze the radon migration and exhalation patterns at the gas–solid interface in the accumulation *** CFD-based technique was applied to predict the radon concentration distribution in a limited space,allowing radon accumulation and exhalation inside the chamber intuitively and *** this study,three radon exhalation rates were defined,and two structural ventilation tubes were designed for the *** consistency of the simulated results with the variation in the radon exhalation rate in a previous experiment or analytical solution was *** effects of the vent tube structure and flow rate on the radon uniformity in the chamber;permeability,insertion depth,and flow rate on the radon exhalation rate and the effective diffusion coefficient on back-diffusion were *** on the results,increasing the inser-tion depth from 1 to 5 cm decreased the effective decay constant by 19.55%,whereas the curve-fitted radon exhalation rate decreased(lower than the initial value)as the deviation from the initial value increased by approximately 7%.Increasing the effective diffusion coefficient from 2.77×10^(-7) to 7.77×10^(-6) m^(2) s^(-1) made the deviation expand from 2.14 to 15.96%.The conclusion is that an increased insertion depth helps reduce leakage in the chamber,subject to notable back-diffusion,and that the closed-loop method is reasonably used for porous media with a low effective diffusion coefficient in view of the back-diffusion *** CFD-based simulation is expected to provide guidance for the optimization of the radon exhalation rate measurement method and,thus,the accurate measurement of the radon exhalation rate.

关键词： Radon exhalation Numerical simulation Accumulation chamber

All‑Covalent Organic Framework Nanofilms Assembled Lithium‑Ion Capacitor to Solve the Imbalanced Charge Storage Kinetics

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Nano-Micro Letters 2024年第6期16卷 246-260页

作者： Xiaoyang Xu Jia Zhang Zihao Zhang Guandan Lu Wei Cao Ning Wang Yunmeng Xia Qingliang Feng Shanlin Qiao College of Chemistry and pharmaceutical engineering Hebei University of Science and TechnologyShijiazhuang 050018People’s Republic of China School of Chemistry and Chemical engineering Northwestern Polytechnical UniversityXi’an 710072People’s Republic of China Hebei engineering Research Center of Organic Solid Photoelectric Materials for Electronic Information Shijiazhuang 050018People’s Republic of China

Free-standing covalent organic framework(COFs)nanofilms exhibit a remarkable ability to rapidly intercalate/de-intercalate Li^(+) in lithium-ion batteries,while simultaneously exposing affluent active sites in *** development of these nanofilms offers a promising solution to address the persistent challenge of imbalanced charge storage kinetics between battery-type anode and capacitor-type cathode in lithium-ion capacitors(LICs).Herein,for the first time,custom-made COFBTMB-TP and COFTAPB-BPY nanofilms are synthesized as the anode and cathode,respectively,for an all-COF nanofilm-structured *** COFBTMB-TP nanofilm with strong electronegative–CF3 groups enables tuning the partial electron cloud density for Li^(+) migration to ensure the rapid anode kinetic *** thickness-regulated cathodic COFTAPB-BPY nanofilm can fit the anodic COF nanofilm in the *** to the aligned 1D channel,2D aromatic skeleton and accessible active sites of COF nanofilms,the whole COFTAPB-BPY//COFBTMB-TP LIC demonstrates a high energy density of 318 mWh cm^(−3) at a high-power density of 6 W cm^(−3),excellent rate capability,good cycle stability with the capacity retention rate of 77%after *** COFTAPB-BPY//COFBTMB-TP LIC represents a new benchmark for currently reported film-type LICs and even film-type *** being comprehensively explored via ex situ XPS,7Li solid-state NMR analyses,and DFT calculation,it is found that the COFBTMB-TP nanofilm facilitates the reversible conversion of semi-ionic to ionic C–F bonds during lithium ***-TP exhibits a strong interaction with Li^(+) due to the C–F,C=O,and C–N bonds,facilitating Li^(+) desolation and absorption from the *** work addresses the challenge of imbalanced charge storage kinetics and capacity between the anode and cathode and also pave the way for future miniaturized and wearable LIC devices.

关键词： Covalent organic frameworks Lithium-ion capacitor Charge storage kinetic

A scalable versatile methodology to construct micro/nano open-cell polypropylene foam with high oil adsorption capacity and speed

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Nano Research 2024年第4期17卷 2814-2823页

作者： Chenguang Yang Dechang Tao Kun Yan Zhiyao Li Qingshi Guo Wenwen Wang Dong Wang Key Laboratory of Textile Fiber and Products(Wuhan Textile University) Ministry of EducationWuhan Textile UniversityWuhan 430200China College of Chemistry Chemical Engineering and BiotechnologyDonghua UniversityShanghai 201620China

Oil pollution is a serious environmental and natural resource *** adsorption materials for oil–water separation have limitations in terms of their preparation cost,reusability,and mechanical *** the conventional adsorption materials,super-hydrophobic/super-lipophilic materials are easily contaminated by *** this study,polypropylene(PP)is used as a foam substrate to prepare an open-cell PP foam via hot pressing,supercritical CO_(2) foaming,and electron beam(EB)*** impact of EB irradiation dose on the open-cell content of PP foam can lead to cell wall rupture,resulting in an open-cell structure that enhances oil-water separation *** an absorbed radiation dose of 200 kGy,the PP foams exhibit optimal oil–water separation performance,cyclic compression stability,heat insulation,and preparation *** open-cell content of PP foam is increased to 86.5%,the adsorption capacity for diesel oil is 42.8 g/g,and the adsorption efficiency remains at 99.6%after 100 cycles of oil desorption in a complex pH ***,cracks and nano-voids simultaneously promote the capillary action of oil,and the oil transport rate is 0.0713 g/(g·s).This study provides a new concept for the preparation of open-cell polymer foams that can meet the demand for high oil-absorption capacity under complex acid-base pH conditions.

关键词： open-cell polypropylene(PP)foam electron beam irradiation oil/water separation cyclic compression complex acid-base pH conditions

In-situ measurement via the flow-through method and numerical simulations for radon exhalation during measurements of the radon exhalation rate

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Nuclear Science and Techniques 2024年第7期35卷 192-207页

作者： Ming Xia Yong-Jun Ye Shan-Wei Shang Ting Yu Dai-Jia Chen School of Resources Environment and Safety engineering University of South ChinaHengyang421001China Key Discipline Laboratory for National Defense for biotechnology in Uranium Mining and Hydrometallurgy University of South ChinaHengyang421001China

Small-scale measurements of the radon exhalation rate using the flow-through and closed-loop methods were conducted on the surface of a uranium tailing pond to better understand the differences between the two *** abnormal radon exhalation behavior was observed,leading to computational fluid dynamics(CFD)-based simulations in which dynamic radon migration in a porous medium and accumulation chamber was *** on the in-situ experimental and numerical simulation results,variations in the radon exhalation rate subject to permeability,flow rate,and insertion depth were quantified and *** in-situ radon exhalation rates measured using the flow-through method were higher than those measured using the closed-loop method,which could be explained by the negative pressure difference between the inside and outside of the chamber during the *** consistency of the variations in the radon exhalation rate between the experiments and simulations suggests the reliability of CFD-based techniques in obtaining the dynamic evolution of transient radon exhalation rates for diffusion and convection at the porous medium-air *** synergistic effects of the three factors(insertion depth,flow rate,and permeability)on the negative pressure difference and measured exhalation rate were quantified,and multivariate regression models were established,with positive correlations in most cases;the exhalation rate decreased with increasing insertion depth at a permeability of 1×10^(−11) m^(2).CFD-based simulations can provide theoretical guidance for improving the flow-through method and thus achieve accurate measurements.

关键词： Radon exhalation Flow-through Numerical simulation Accumulation chamber Multivariate regression