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Synthesis, characterization and optimization of sulfonated poly-ether-ether-ketone (sPEEK)/functionalized carbon nanotubes (c-CNTs) nanocomposite membranes for fuel cell application 用于燃料电池的磺化聚醚醚酮(sPEEK)/功能化碳纳米管(c-CNTs)纳米复合膜的合成、表征与优化
IF 1.2 4区 化学 Q3 Chemistry Pub Date : 2024-02-01 DOI: 10.1016/j.cjac.2024.100365
Mawlood Maajal Ali , Ali Basem , Ameer Azam , S.J.A. Rizvi , Farhan Lafta Rashid

Poly-ether ketone (PEEK) was modified to sulfonated poly-ether ketone (sPEEK) by sulfonation process with a degree of sulfonation 49.5%. Carbon nanotubes were acid-treated with sulfuric acid and nitric acid solution (3:1, v/v) for functionalization. sPEEK and sPEEK/c-CNT membranes were prepared by solvent casting method using dimethyl sulfoxide (DMSO) as solvent. The experimental part was conducted as per design of experiment employing response surface methodology consisting three factors, namely (A) c-CNT (wt.%), (B) mixing temperature (°C), and (C) sPEEK concentration (mg/mL). The ion exchange capacity was found to increase with c-CNT (wt.%). Fourier-transform infrared spectroscopy confirms the sulfonation of PEEK. X-Ray diffraction investigates the influence of the sulfonation in the crystal structure of the sPEEK and sPEEK/c-CNT. Scanning electron microscopy images show that c-CNTs are dispersed well in the sPEEK matrix. The results showed slightly increasing water uptake and swelling ratio of the composites membranes. The analysis of variance (ANOVA) revealed that c-CNT (wt.%) is highly affecting the responses. Proton conductivity of sPEEK specimen is about 23.9 mS/cm, which is significantly increased to 57.0 mS/cm for sPEEK/0.12 c-CNT (wt.%) membrane suggesting its application for fuel cell.

通过磺化工艺将聚醚醚酮(PEEK)改性为磺化聚醚醚酮(sPEEK),磺化度为 49.5%。用硫酸和硝酸溶液(3:1, v/v)对碳纳米管进行酸处理,以实现功能化。以二甲亚砜(DMSO)为溶剂,通过溶剂浇铸法制备 sPEEK 和 sPEEK/c-CNT 膜。实验部分按照响应面方法进行实验设计,包括三个因素,即 (A) c-CNT(重量百分比)、(B) 混合温度(°C)和 (C) sPEEK 浓度(毫克/毫升)。结果发现,离子交换容量随 c-CNT(重量百分比)的增加而增加。傅立叶变换红外光谱证实了 PEEK 的磺化作用。X 射线衍射研究了磺化对 sPEEK 和 sPEEK/c-CNT 晶体结构的影响。扫描电子显微镜图像显示 c-CNT 在 sPEEK 基体中分散良好。结果表明,复合膜的吸水率和膨胀率略有增加。方差分析(ANOVA)显示,c-CNT(重量百分比)对反应的影响很大。sPEEK 试样的质子传导率约为 23.9 mS/cm,而 sPEEK/0.12 c-CNT(重量百分比)膜的质子传导率则显著增加到 57.0 mS/cm,这表明它可用于燃料电池。
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引用次数: 0
Smart sweat glucose detection system based on organic electrochemical transistor and near field communication 基于有机电化学晶体管和近场通信的智能汗液葡萄糖检测系统
IF 1.2 4区 化学 Q3 Chemistry Pub Date : 2024-02-01 DOI: 10.1016/j.cjac.2024.100356
Xue-Tao ZHANG , Ping LIU , Ru-Ting WANG , Qiong GONG , Cheng FANG

A smart glucose detection system based on organic electrochemical transistor and near field communication module was built to detect sweat sample. The system mainly consists of three parts: glucose sensor, electrochemical detection module and application. The basic three electrodes (gate, source and drain) were prepared by screen printing technology on the polyethylene terephthalate sheets selected as the substrate material. The gate electrode was multilayer modified with gold membrane, Prussian blue and glucose oxidase, and the channel between the source and drain was covered with a poly (3,4-ethylenedioxythiophene): poly (styrenesulfonate) film. The potential drop caused by the redox reaction of glucose on the gate electrode changed the response of source-drain current signal. The electrochemical detection module with near field communication function was customized to realize the functions of signal detection, amplification and data transmission. Conjunct with smart Android devices analyzed and processed the data stream from near field communication to display glucose test results. The high sensitivity attributed to the amplification function of the field effect device and high selectivity to the enzyme sensor realize the detection of glucose in simulated sweat, which paves the way to relevant glucose detection in diabetics without the need for invasive finger-stick blood sampling.

建立了一个基于有机电化学晶体管和近场通信模块的智能葡萄糖检测系统,用于检测汗液样本。该系统主要由三部分组成:葡萄糖传感器、电化学检测模块和应用程序。基本的三个电极(栅极、源极和漏极)是通过丝网印刷技术在聚对苯二甲酸乙二醇酯片材上制备的。栅极采用金膜、普鲁士蓝和葡萄糖氧化酶多层修饰,源极和漏极之间的通道采用聚(3,4-亚乙二氧基噻吩):聚(苯乙烯磺酸)薄膜覆盖。葡萄糖在栅电极上发生氧化还原反应引起的电位下降改变了源漏电流信号的响应。定制的具有近场通信功能的电化学检测模块实现了信号检测、放大和数据传输功能。与智能安卓设备结合,分析和处理来自近场通信的数据流,显示葡萄糖检测结果。场效应器件的放大功能带来的高灵敏度和酶传感器的高选择性实现了对模拟汗液中葡萄糖的检测,这为无需进行侵入性手指采血即可对糖尿病患者进行相关葡萄糖检测铺平了道路。
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引用次数: 0
Simulation study of a planar quadrupole mass filter for MEMS mass spectrometer 用于 MEMS 质谱仪的平面四极杆质量过滤器的仿真研究
IF 1.2 4区 化学 Q3 Chemistry Pub Date : 2024-02-01 DOI: 10.1016/j.cjac.2024.100364
Yu-Peng CHENG , Chen SHEN , Zhang-Xu WU , Shan LI , You-Jiang LIU , Han WANG , Chi-Lai CHEN

Micro-electro-mechanical system (MEMS) based mass spectrometry, MEMS mass spectrometry, emerges a new technique branch of miniature mass spectrometry. One of the main challenges hindering the development of MEMS mass spectrometry is the poor compatibility between the complex electrode structure of traditional ion optics and MEMS processes. This paper proposed a planar quadrupole mass filter utilizing a highly simplified stacked-layer structure and film electrodes, which is easy to fabricate with high precision by MEMS surface micromachining. The ion trajectory simulation model of the MEMS mass spectrometry chip involving all necessary ion optics was elaborated for investigating the preliminary performance of the planar quadrupole mass filter. By optimizing the crucial parameters such as the frequency of radio frequency voltage, the ratio of direct current voltage and radio frequency voltage, pre-pole length, main-pole length, and injection kinetic energy, the preliminary simulation result of planar quadrupole mass filter achieved a 1–2 Da peak width (at 50% of peak height) and 20–80% ion transmission efficiency. Importantly, the planar quadrupole mass filter demonstrated a maximum working pressure of 0.1 Pa (using air as the buffer gas), 100 times higher than that of conventional quadrupole mass filters, while maintaining a 0.7–1.8 Da peak width and ∼5% ion transmission efficiency. Additionally, to modify the theoretical formulas for the non-ideal quadrupolar field of planar quadrupole mass filter, a novel approach based on stability diagrams obtained by simulation was also introduced. The pretty good linearity (R2=1) between ion masses in the range of 10 to 100 Da and the corresponding radio frequency voltages was verified through the simulated mass spectra. Notably, the proportional coefficient of ion mass and radio frequency voltage exhibited a minimal 4% deviation between the simulated value (4.7132 V0P/Da) and the calculated value (4.9036 V0P/Da) through the modified formula. In conclusion, the preliminary simulation results demonstrated that the planar quadrupole mass filter possessed moderate performance, high-pressure tolerance, and excellent theoretical consistency, which proved it a promising technology of MEMS mass spectrometry. It can find applications in the fields of gas detection, including the rapid response to hazardous gas emissions and in situ detection of dissolved gases in the deep sea.

基于微机电系统(MEMS)的质谱法(MEMS 质谱法)是微型质谱法的一个新技术分支。传统离子光学的复杂电极结构与 MEMS 工艺的兼容性差是阻碍 MEMS 质谱发展的主要挑战之一。本文提出了一种平面四极杆质量滤波器,利用高度简化的叠层结构和薄膜电极,易于通过 MEMS 表面微加工实现高精度制造。为了研究平面四极质谱滤波器的初步性能,我们建立了 MEMS 质谱芯片的离子轨迹仿真模型,其中包括所有必要的离子光学器件。通过优化射频电压频率、直流电压与射频电压的比例、前极长度、主极长度和注入动能等关键参数,平面四极杆质量滤波器的初步模拟结果达到了 1∼2Da 的峰宽(峰高的 50%)和 20∼80% 的离子传输效率。重要的是,平面四极杆质量过滤器的最大工作压力为 0.1 Pa(使用空气作为缓冲气体),是传统四极杆质量过滤器的 100 倍,同时保持了 0.7∼1.8 Da 的峰宽和 ∼5% 的离子传输效率。此外,为了修改平面四极质量滤波器非理想四极场的理论公式,还引入了一种基于模拟获得的稳定性图的新方法。通过模拟质谱验证了 10 至 100Da 范围内的离子质量与相应射频电压之间具有相当好的线性关系(R2=1)。值得注意的是,离子质量和射频电压的比例系数在模拟值(4.7132 V0P/Da)和修改公式后的计算值(4.9036 V0P/Da)之间的偏差极小,仅为 4%。总之,初步模拟结果表明,平面四极杆质量滤波器具有适中的性能、高压耐受性和良好的理论一致性,证明它是一种很有前途的 MEMS 质谱技术。它可应用于气体检测领域,包括危险气体排放的快速反应和深海溶解气体的原位检测。
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引用次数: 0
Comparative analysis of volatile components of Panax ginseng flower by four extraction methods 用四种提取方法比较分析三七花的挥发性成分
IF 1.2 4区 化学 Q3 Chemistry Pub Date : 2024-02-01 DOI: 10.1016/j.cjac.2024.100366
Xin-Hong SONG , Lu-Sheng HAN , Lan YU , Yang-Bin LAI , En-Peng WANG , Shu-Ying LIU

Panax ginseng flowers (PGF), a constituent of ginseng, possess medicinal value and are widely recognized as a functional food. Therefore, ensuring meticulous control of PGF quality has become increasingly significant. One effective method for assessing product quality is to analyze the volatile organic compounds (VOCs) present in PGF, which act as indicative markers. In this study, VOCs in PGF were analyzed using gas chromatography-mass spectrometry (GC-MS), employing four extraction methods: steam distillation (SD), supercritical fluid extraction (SFE), headspace solid-phase microextraction (HS-SPME), and static headspace sampling (SHS). The results revealed 103 annotated components using the area normalization approach, highlighting the major differences among the four extraction methods. The main sesquiterpenoid components of PGF, 1,6,10-dodecatriene, 7,11-dimethyl-3-methylene-, and (E)- were the only common components. The SD, SFE, HS-SPME, and SHS methods identified 67, 20, 38, and 18 components, respectively. These components accounted for 89.67%, 61.84%, 82.6%, and 50.3%, respectively, of the total volatile oil effluent peak areas. Additionally, each method extracted 11, 9, 8, and 8 components, with proportions exceeding 1% in the PGF extracts. Terpenoids were identified as the main VOCs in PGF, with the SD method showing the highest sesquiterpene content. Both HS-SPME and SHS methods contained sesquiterpenoids, which accounted for 61.471% and 22.708% of the total relative amount, respectively. Furthermore, the extraction capacity of the HS-SPME method is approximately three times higher than that of the SHS method. The volatile oil extract of PGF consists of main components such as alkanes, esters, sesquiterpenes, and steroids, with compound contents exceeding 1%. Our findings provide a theoretical foundation for the rational development of PGF resources.

人参花(PGF)是人参的一种成分,具有药用价值,是公认的功能性食品。因此,确保对人参花质量的严格控制变得越来越重要。评估产品质量的一个有效方法是分析人参花中的挥发性有机化合物(VOCs),这些化合物可作为指示性标记。本研究使用气相色谱-质谱法(GC-MS)分析了 PGF 中的挥发性有机化合物,采用了四种萃取方法:蒸汽蒸馏法(SD)、超临界流体萃取法(SFE)、顶空固相微萃取法(HS-SPME)和静态顶空取样法(SHS)。采用面积归一化方法,结果显示了 103 种注释成分,突出显示了四种萃取方法之间的主要差异。PGF 的主要倍半萜成分、1,6,10-十二碳三烯、7,11-二甲基-3-亚甲基和 (E)- 是唯一的共同成分。SD、SFE、HS-SPME 和 SHS 方法分别鉴定出 67、20、38 和 18 种成分。这些成分分别占总挥发性油类流出物峰面积的 89.67%、61.84%、82.6% 和 50.3%。此外,每种方法分别提取了 11、9、8 和 8 种成分,在 PGF 提取物中的比例均超过 1%。经鉴定,萜类化合物是 PGF 中的主要挥发性有机化合物,其中 SD 方法的倍半萜含量最高。HS-SPME 和 SHS 方法均含有倍半萜类化合物,分别占相对总量的 61.471% 和 22.708%。此外,HS-SPME 法的萃取能力约为 SHS 法的三倍。PGF的挥发油提取物主要由烷烃、酯类、倍半萜和甾体等成分组成,化合物含量均超过1%。我们的研究结果为合理开发 PGF 资源提供了理论依据。
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引用次数: 0
New approach for the inhibition of PCDD/F formation in fly ash by carbohydrazide during refuse-derived fuel (RDF) combustion 在垃圾衍生燃料(RDF)燃烧过程中利用碳酰肼抑制飞灰中多氯二苯并对二恶英和多氯二苯并呋喃形成的新方法
IF 1.2 4区 化学 Q3 Chemistry Pub Date : 2024-02-01 DOI: 10.1016/j.cjac.2024.100357
Shifeng Zhou , Zhenzhen Guan , Dezhen Chen , Liu Hong

PCDD/Fs in fly ash from municipal solid waste incineration (MSWI), pose significant health and environmental risks. Recent research has focused on using chemical inhibitors in the post-combustion zone to effectively inhibit PCDD/F formation. This study examined a new inhibitor, carbohydrazide (CHZ), by exploring its application techniques and mechanism for PCDD/F inhibition. A comparative analysis was conducted to identify the efficient CHZ addition method, by comparing the PCDD/F suppression effect by CHZ premixing and cofiring with refuse-derived fuel (RDF) and injecting into the flue gas. It was revealed that the premixing and cofiring of CHZ with RDF resulted in a 10.9% reduction in the formation of PCDD/Fs, demonstrating the effectiveness of the suppression of PCDD/F emissions. XRD analysis showed that the addition of CHZ led to the reduction of CuO to Cu2O in bottom and fly ash, and thus deactivate the Cu-based catalysts. In addition, CHZ could also passivate the transition metal catalysts through coordination. Consequently, CHZ could be considered as a potential PCDD/F inhibitor during the combustion process.

城市固体废物焚烧(MSWI)产生的飞灰中的多氯二苯并对二恶英和多氯二苯并呋喃(PCDD/Fs)对健康和环境构成重大风险。最近的研究重点是在燃烧后区域使用化学抑制剂来有效抑制多氯二苯并对二恶英和多氯二苯并呋喃的形成。本研究考察了一种新的抑制剂--碳酰肼(CHZ),探讨了其应用技术和抑制多氯二苯并对二恶英和多氯二苯并呋喃的机理。通过比较与垃圾衍生燃料(RDF)的预混合和直接注入焚烧烟气两种方法,进行了对比分析,以确定最有效的 CHZ 应用方法。XRD 分析表明,CHZ 的加入导致底灰和飞灰中的 CuO 还原成 Cu2O,同时通过配位使过渡金属催化剂钝化。在燃烧过程中,CHZ 成为一种潜在的多氯二苯并对二恶英和多氯二苯并呋喃抑制剂。
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引用次数: 0
Corrigendum to “Incorporation of metal-organic framework MOFs-5 into the polymer monolith via the surface covalent immobilization method for enhanced capillary liquid chromatographic separation of benzene homologues” [Chinese Journal of Analytical Chemistry 51 (2023) 100199] 金属有机框架MOFs-5表面共价固定法掺入聚合物整体柱用于增强苯同系物的毛细管液相色谱分离》[《中国分析化学学报》51 (2023) 100199]更正
IF 1.2 4区 化学 Q3 Chemistry Pub Date : 2024-01-01 DOI: 10.1016/j.cjac.2023.100355
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引用次数: 0
Adsorption of ciprofloxacin on co-pyrolyzed biochar from fish scale and pine needle 鱼鳞和松针共热解生物炭对环丙沙星的吸附作用
IF 1.2 4区 化学 Q3 Chemistry Pub Date : 2024-01-01 DOI: 10.1016/j.cjac.2023.100350
Xiaoxiao LU, Jingchan ZHAO

The biochar (FS-PNBC) is prepared by pyrolyzing mixed biomass of fish scale and pine needle in varied proportions in a tube furnace. The biochar was characterized by a specific Brunauer-Emmett-Teller (BET) surface area analyzer, scanning electron microscope (SEM), Fourier infrared spectrometer (FTIR), and X-ray diffractometer (XRD). In a solution with an initial concentration of 60 mg/L, the adsorption of ciprofloxacin (CIP) by a 1:1 ratio of fish scale and pine needle co-pyrolyzed biochar (FS-PNBC1) reached 27.97 mg/g. The adsorption properties such as thermodynamics, kinetics, isothermal adsorption, and adsorption factors were investigated by batch experiments. The results indicate that FS-PNBC exhibits a significantly large specific surface area, abundant pore structure, and a high level of porosity. After approximately 180 min, adsorption equilibration was achieved in a pH=4 solution. The kinetic data was well-matched with a quasi-second-order model, suggesting that chemisorption plays a role in the adsorption process. Isothermal adsorption and thermodynamic results indicate that the adsorption of CIP by biochar is more consistent with the Freundlich model, which suggests multilayered non-homogeneous phase adsorption and an exothermic entropy-increasing reaction capable of proceeding spontaneously. FS-PNBC contains oxygen-containing functional groups, and through FTIR analysis, it was observed that hydrogen bonding, π-π bonding, and electrostatic interaction are closely linked to adsorption. This study demonstrates that biochar produced through the co-pyrolysis of fish scale and pine needle has the potential to serve as an efficacious adsorbent for extracting ciprofloxacin from wastewater.

生物炭(FS-PNBC)是通过在管式炉中热解不同比例的鱼鳞和松针混合生物质制备而成的。比表面积分析仪(BET)、扫描电子显微镜(SEM)、傅立叶红外光谱仪(FTIR)和 X 射线衍射仪(XRD)对生物炭进行了表征。在初始浓度为 60 mg/L 的溶液中,1:1 比例的鱼鳞和松针共热解生物炭(FS-PNBC1)对环丙沙星(CIP)的吸附量达到 27.97 mg/g。批次实验研究了热力学、动力学、等温吸附和吸附因子等吸附特性。结果表明,FS-PNBC 的比表面积明显较大,孔隙结构丰富,孔隙率较高。大约 180 分钟后,在 pH=4 的溶液中实现了吸附平衡。动力学数据与准二阶模型十分吻合,表明化学吸附在吸附过程中发挥了作用。等温吸附和热力学结果表明,生物炭对 CIP 的吸附更符合 Freundlich 模型,该模型表明多层非均相吸附和放热熵增反应能够自发进行。FS-PNBC 含有含氧官能团,通过傅立叶变换红外光谱分析,可以观察到氢键、π-π 键和静电作用与吸附密切相关。这项研究表明,通过鱼鳞和松针共同热解产生的生物炭有可能成为从废水中提取环丙沙星的有效吸附剂。
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引用次数: 0
Preparation and properties of metakaolin-fumed-silica geopolymer modified with sodium silicate and potassium silicate activators 用硅酸钠和硅酸钾活化剂改性的偏高岭土-气相二氧化硅土工聚合物的制备及其性能
IF 1.2 4区 化学 Q3 Chemistry Pub Date : 2024-01-01 DOI: 10.1016/j.cjac.2023.100352
Guoya JIN , Xiaofei WANG , Huimin MAO , Shidong JI , Qiao SHI

Geopolymers, which are environmentally friendly materials with aluminosilicates as raw materials, are expected to replace cement in construction materials. Here, the effect of fumed silica (FS) on the properties of metakaolin (MK)-based geopolymer materials was investigated with MK, sodium silicate, and potassium silicate as the main raw materials; their microstructures were characterized, and their performance was tested. The geopolymer's compressive strength, particle size, and curing characteristics were measured with X-ray diffraction, Fourier transform infrared spectroscopy, and scanning electron microscopy for microstructural analysis. The total dissolved solids (TDS) method was employed to study the geopolymer and evaluate the effect of the resulting gel products on TDS. The results revealed that the strength of 4% FS could reach 56.3MPa after 7 days of incorporation, and the strength increased by 20% and 12% compared with the 0% and 2% groups, respectively. Meanwhile, studying the microstructure of kaolin revealed that the best mechanical and physical properties were obtained when kaolin was calcined at 700°C. In addition, the mixture of alkaline activators increased the reactivity of MK, and the mixed alkaline-excited geopolymer from sodium silicate and potassium silicate exhibited enhanced matrix strength properties compared to the single alkaline activators. Overall, the inclusion of the FS material resulted in the optimization of the mechanical properties, confirming the improvement in the mechanical properties.

土工聚合物是一种以铝硅酸盐为原料的环保材料,有望在建筑材料中取代水泥。本文以偏高岭土(MK)、硅酸钠和硅酸钾为主要原料,研究了气相二氧化硅(FS)对偏高岭土(MK)基土工聚合物材料性能的影响,对其微观结构进行了表征,并测试了其性能。通过 X 射线衍射、傅立叶变换红外光谱和扫描电子显微镜进行微观结构分析,测量了土工聚合物的抗压强度、粒度和固化特性。采用总溶解固体(TDS)法研究了土工聚合物,并评估了所产生的凝胶产品对 TDS 的影响。结果表明,4% 的 FS 在加入 7 天后强度可达 56.3 MPa,与 0% 和 2% 组相比,强度分别提高了 20% 和 12%。同时,对高岭土微观结构的研究表明,在 700°C 煅烧高岭土时可获得最佳的机械和物理性能。此外,混合碱性活化剂提高了 MK 的反应活性,与单一碱性活化剂相比,硅酸钠和硅酸钾混合碱激发的土工聚合物表现出更强的基体强度性能。总之,FS 材料的加入优化了力学性能,证实了力学性能的改善。
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引用次数: 0
Advances in the effect of gut-joint axis dysfunction on rheumatoid arthritis and the intervention of natural products 肠道关节轴功能紊乱对类风湿性关节炎的影响及天然产品干预的研究进展
IF 1.2 4区 化学 Q3 Chemistry Pub Date : 2024-01-01 DOI: 10.1016/j.cjac.2023.100354
Wentao GUO, Guangfu LV, Di YANG, Wenjing ZHANG, Nian LI, Jiannan HU, Yongxi WU, Zifeng PI, Zhe LIN

Rheumatoid arthritis (RA) is a chronic autoimmune inflammatory malady that predominantly affects the joints. Emerging evidence highlights the perturbation of intestinal microflora and its resultant metabolites as potential instigators of disruptions within the "gut-joint axis". These disruptions subsequently trigger localized or systemic immune responses, culminating in joint inflammation and consequent impairment. While the efficacy of natural compounds in managing RA has been increasingly recognized, the precise mechanisms underlying their actions within the 'gut-joint axis' remain incompletely elucidated. The primary objective of this comprehensive investigation is to assess the effects of the intestinal barrier, gut microbiota, and metabolites on the pathogenesis of RA. Moreover, it aims to delineate the mechanisms through which natural products exert their therapeutic effects on the treatment of RA, all within the framework of the 'gut-joint axis'.

类风湿性关节炎(RA)是一种慢性自身免疫性炎症,主要影响关节。新的证据表明,肠道微生物菌群及其代谢产物的干扰可能会导致 "肠道-关节轴 "的紊乱。这些干扰随后会引发局部或全身免疫反应,最终导致关节炎症和随之而来的损伤。虽然天然化合物在控制 RA 方面的功效已得到越来越多的认可,但它们在 "肠道-关节轴 "中的确切作用机制仍未完全阐明。这项综合研究的主要目的是评估肠道屏障、肠道微生物群和代谢物对 RA 发病机制的影响。此外,它还旨在阐明天然产品在 "肠道-关节轴 "框架内发挥治疗作用的机制。
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引用次数: 0
Combining network pharmacology and molecular docking to decipher molecular mechanism of Wugen decoction in influenza A prevention 结合网络药理学和分子对接,破译五味子煎剂预防甲型流感的分子机制
IF 1.2 4区 化学 Q3 Chemistry Pub Date : 2023-12-20 DOI: 10.1016/j.cjac.2023.100353
Hao-Ran Fan , Chen-Xi Ren , Fan Shi , Li-Jun Meng , Gang-Hui Chu , Abdulla Yusuf , Tian-Zhu Guan , Hai-Feng Zhang

Wugen decoction, a classic traditional Chinese medical diet, is widely used to prevent influenza A virus infection in China. However, the principal effective ingredients and potential mechanism of Wugen decoction remain unclear. Therefore, a systemic analysis-based approach combined with molecular docking and network pharmacology is used to elucidate the molecular mechanism of Wugen decoction in prevention of influenza A. The efficient bioactive and potential targets of Wugen decoction are initially retrieved from public databases and relevant references. To further analyze the core targets, a protein-protein interaction network is investigated through cluster screening, Kyoto Encyclopedia of Genes and Genomes pathway enrichment analysis, and Gene Ontology analysis. Then the binding behaviors between crucial bioactive ingredients and core targets are obtained via molecular docking. Quercetin, stigmasterol, beta-sitosterol, genistein, oxalic acid, and daidzein with higher degrees are collected and screened from the “Herb-Ingredients” network. Meanwhile, AKT1, IL1B, IL6, INS, TNF, and VEGFA are identified from cluster screening and topological investigation. The coincident targets are primarily concentrated to biological processes including hydrogen peroxide, cellular response to synapse, and molecular function to cysteine-type endopeptidase activity involved in tumor necrosis factor receptor binding. The Kyoto Encyclopedia of Genes and Genomes enrichment analysis manifests that the signaling pathways related to influenza A prevention are closely associated with tumor necrosis factor receptor binding, RNA polymerase II sequence-specific DNA binding transcription factor binding, and protein phosphatase binding. Molecular docking results highlight that the effective ingredients can spontaneously bind with the core targets. In all, the present research comprehensively illustrates the potential mechanism of Wugen decoction against influenza A virus infection with the ‘multicomponent-multitarget-multipathway’ mode. This research also provides an effective approach to uncover the scientific basis of Wugen decoction within food and health care industries.

五根汤是一种经典的传统中医食疗方法,在中国被广泛用于预防甲型流感病毒感染。然而,五根汤的主要有效成分和潜在机制仍不清楚。因此,本研究采用基于系统分析的方法,结合分子对接和网络药理学,来阐明五根煎汤预防甲型流感的分子机制。为了进一步分析核心靶点,通过聚类筛选、京都基因组百科全书通路富集分析和基因本体分析,研究了蛋白质-蛋白质相互作用网络。然后通过分子对接获得关键生物活性成分与核心靶标的结合行为。从 "Herb-Ingredients "网络中收集并筛选出槲皮素、豆甾醇、β-谷甾醇、染料木素、草酸和大豆苷等较高含量的生物活性成分。同时,通过聚类筛选和拓扑研究确定了 AKT1、IL1B、IL6、INS、TNF 和 VEGFA。这些重合靶点主要集中在生物过程中,包括过氧化氢、细胞对突触的反应,以及参与肿瘤坏死因子受体结合的半胱氨酸型内肽酶活性的分子功能。京都基因和基因组百科全书》的富集分析表明,与预防甲型流感相关的信号通路与肿瘤坏死因子受体结合、RNA聚合酶II序列特异性DNA结合转录因子结合和蛋白磷酸酶结合密切相关。分子对接结果表明,有效成分能自发地与核心靶点结合。总之,本研究全面阐述了五味子煎剂以 "多成分-多靶点-多途径 "模式抗击甲型流感病毒感染的潜在机制。这项研究也为揭示五味子煎剂在食品和保健行业中的科学依据提供了有效途径。
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Chinese Journal of Analytical Chemistry
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