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Synthesis and Luminescence Mechanisms of Polymethyl-Substituted Hyperbranched Polymers 聚甲基取代超支化聚合物的合成及发光机理研究
IF 2 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-01-30 DOI: 10.1002/slct.202506675
Jinming Fan, Luyao Feng, Xi Ma, Yuan Jia, Beibei Li, Zhen Liu, Chenyu Li

The research introduced methyl groups into the Hyperbranched polysiloxane (HBPSi) structure at various synthesis ratios. By leveraging the steric hindrance and hydrophobicity of methyl groups, the formation of highly branched three-dimensional architectures is expected to be promoted. Compared with traditional linear polymers, such structures generally exhibit superior solubility, lower melt viscosity, and higher reactivity. The chemical structures and properties of the synthesized HBPSi derivatives were characterized using proton nuclear magnetic resonance (1H-NMR) spectroscopy, Fourier transform infrared (FTIR) spectrum, photoluminescence (PL) spectrum, and thermogravimetric analysis (TGA). Based on the established structure-fluorescence property relationships of the as-synthesized HBPSi derivatives, this study further investigates their aggregation-induced emission (AIE) mechanisms. This research aims to provide both theoretical and practical foundations for the preparation and functional optimization of AIE-active polymers.

本研究以不同的合成比例在超支化聚硅氧烷(HBPSi)结构中引入甲基。利用甲基的空间位阻和疏水性,有望促进高支化三维结构的形成。与传统的线性聚合物相比,这种结构通常具有更好的溶解度,更低的熔体粘度和更高的反应性。利用质子核磁共振(1H-NMR)谱、傅里叶红外(FTIR)谱、光致发光(PL)谱和热重分析(TGA)对合成的HBPSi衍生物的化学结构和性质进行了表征。基于已建立的HBPSi衍生物的结构-荧光性质关系,本研究进一步探讨了它们的聚集诱导发射(AIE)机制。本研究旨在为aie活性聚合物的制备和功能优化提供理论和实践基础。
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引用次数: 0
Detection of Antibiotics by Fluorescent Lanthanide Metal–Organic Frameworks Based on Trimesic Acid 基于三聚酸的荧光镧系金属-有机框架检测抗生素
IF 2 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-01-30 DOI: 10.1002/slct.202505618
Wen-Qian Zhang, Wan-Ru Xie, Meng-Ting Yao, Li-Li Zhang, Bei-Bei Yu, Meng-Gai Hu, Wei Sun, Run Ye, Jun-Jie Yang

With the increasing pollution of antibiotics in the environment, the detection of antibiotics is of great significance, and it is crucial to develop a simple, rapid, accurate, and efficient detection method. A series of fluorescent lanthanide metal–organic frameworks (Ln-MOFs), [Ln(BTC)(H2O)]·DMF (1-Ln, Ln = Eu3+, Dy3+, Tb3+, Ho3+, Er3+, Tm3+, and Sm3+); H3BTC = trimesic acid), have been synthesized based on trimesic acid through the hydrothermal method. 1-Eu exhibited excellent fluorescence performance. The results of antibiotic detection showed that 1-Eu displayed obvious fluorescence quenching phenomena toward the furantoin (FRT) and nitrofural (NTF), with high sensitivity and anti-interference ability. 1-Eu is a promising fluorescent probe for detecting nitrofuran antibiotics, which can be used for the specific identification of antibiotics and has certain application value.

随着抗生素在环境中的污染日益严重,抗生素的检测具有重要意义,开发一种简单、快速、准确、高效的检测方法至关重要。一系列荧光镧系金属有机骨架(Ln- mofs), [Ln(BTC)(H2O)]·DMF (1-Ln, Ln = Eu3+, Dy3+, Tb3+, Ho3+, Er3+, Tm3+, Sm3+);H3BTC =三苯甲酸),以三苯甲酸为原料,通过水热法合成。1-Eu表现出优异的荧光性能。抗生素检测结果显示,1-Eu对呋喃妥因(FRT)和呋喃呋喃醛(NTF)表现出明显的荧光猝灭现象,具有较高的灵敏度和抗干扰能力。1-Eu是一种很有前途的硝基呋喃类抗生素检测荧光探针,可用于抗生素的特异性鉴定,具有一定的应用价值。
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引用次数: 0
Microwave-Assisted Hydrothermal Synthesis of CuS Nanostructures for Rapid Methylene Blue Adsorption From Aqueous Solution 微波辅助水热合成用于水溶液快速吸附亚甲基蓝的cu纳米结构
IF 2 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-01-30 DOI: 10.1002/slct.202506786
Cátia Liane Ücker, Vinicius Pereira Dias, Darwin de Oliveira Brum, Eduardo Ceretta Moreira, Sergio da Silva Cava, Mateus Meneghetti Ferrer, Cristiane Wienke Raubach

Copper sulfide (CuS) nanostructures were synthesized via a microwave-assisted hydrothermal method and evaluated for methylene blue (MB) removal from aqueous solutions. Compared to conventional wide-bandgap photocatalysts, CuS offers a narrow band gap, p-type semiconducting behavior, and strong surface–dye interactions, making it particularly attractive for rapid water treatment processes. The material crystallized in the covellite phase, exhibiting mixed nanoflower, nanoplate, and nanospherical morphologies with a surface area of 2.8 m2·g−1 and a band gap of 1.25 eV. Adsorption experiments revealed ultrafast dye uptake, reaching equilibrium within 30 min. The process followed the Langmuir isotherm with a maximum adsorption capacity of 1.4 mg·g−1 and a high affinity constant (KL = 2.4 × 105 L·mg−1). Kinetic analysis indicated pseudo-second-order behavior, confirming chemisorption as the rate-limiting step. Despite the low surface area, CuS displayed remarkable adsorption speed and affinity, highlighting its potential as a rapid, low-cost, and scalable adsorbent for wastewater purification.

采用微波辅助水热法合成了硫化铜纳米结构,并对其去除亚甲基蓝(MB)的效果进行了评价。与传统的宽带隙光催化剂相比,cu具有窄带隙、p型半导体行为和强的表面染料相互作用,使其在快速水处理工艺中特别具有吸引力。该材料以孔洞相结晶,表现为纳米花、纳米板和纳米球的混合形貌,比表面积为2.8 m2·g−1,带隙为1.25 eV。吸附实验显示染料的吸附速度非常快,在30分钟内达到平衡。该过程符合Langmuir等温线,最大吸附量为1.4 mg·g−1,亲和常数较高(KL = 2.4 × 105 L·mg−1)。动力学分析显示出伪二阶行为,证实了化学吸附是限速步骤。尽管比表面积小,但CuS表现出了显著的吸附速度和亲和力,突显了其作为一种快速、低成本、可扩展的废水净化吸附剂的潜力。
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引用次数: 0
Rational Design of MIL-88@BiFeO3 Nanocomposite for Enhanced Photocatalytic Degradation of Organic Dyes MIL-88@BiFeO3纳米复合材料增强光催化降解有机染料的合理设计
IF 2 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-01-30 DOI: 10.1002/slct.202506207
Mamoona Naseer, Iqra Razzaq, Ali Ali-Zada, Amal M. Al-Mohaimeed, Wedad A. Al-onazi, Md Rezaul Karim, Syed Shoaib Ahmad Shah, Muhammad Altaf Nazir

In this study, BiFeO3 was modified with MIL-88 to synthesize a novel heterojunction nanocomposite MIL-88@BiFeO3 using solvothermal method as a photocatalyst to accelerate the methylene blue (MB) dye degradation. The catalyst was investigated by X-ray diffraction patterns (XRD), Fourier transform infrared (FT-IR), energy dispersive X-ray (EDX) analysis, and scanning electron microscopy (SEM). Detailed structural and microstructural characteristics indicate the fabrication of a heterojunction nanocomposite made up of BiFeO3 nanoparticles and MIL-88 nanorods. Using UV–visible spectroscopy, the sample's photocatalytic efficiency for the MB dye degradation was examined under solar light. The MIL-88@BiFeO3 heterojunction nanocomposite exhibits superior photocatalytic activity compared to pure MIL-88 and BiFeO3, with a degradation rate of 82% after 60 min of exposure to solar light. The improved photocatalytic efficiency is further supported by MIL-88@BiFeO3's greatest rate constant (k = 0.01964 min−1). In the as-synthesized MIL-88@BiFeO3 nanocomposite, the MIL-88 framework and BiFeO3 might function as effective oxidation and reduction sites, releasing non-toxic byproducts for the mineralization of MB dye, such as superoxide (O2•−) and hydroxyl (•OH) species. The dye system adopted a pseudo-first-order model based on degradation kinetics, and the Langmuir–Hinshelwood mechanism strongly supports this model. The synergistic interaction between MIL-88 and BiFeO3 explains the increased efficiency of MIL-88@BiFeO3.

本研究以MIL-88修饰BiFeO3,采用溶剂热法合成了一种新型异质结纳米复合材料MIL-88@BiFeO3,作为光催化剂加速亚甲基蓝(MB)染料的降解。采用x射线衍射图(XRD)、傅里叶变换红外(FT-IR)、能量色散x射线(EDX)和扫描电子显微镜(SEM)对催化剂进行了表征。详细的结构和微观结构特征表明制备了由BiFeO3纳米颗粒和MIL-88纳米棒组成的异质结纳米复合材料。利用紫外可见光谱法,考察了样品在太阳光下对MB染料降解的光催化效率。与纯MIL-88和BiFeO3相比,MIL-88@BiFeO3异质结纳米复合材料具有更好的光催化活性,在阳光照射60分钟后降解率为82%。MIL-88@BiFeO3最大速率常数(k = 0.01964 min−1)进一步支持了光催化效率的提高。在合成的MIL-88@BiFeO3纳米复合材料中,MIL-88框架和BiFeO3可能作为有效的氧化和还原位点,释放无毒副产物,如超氧化物(O2•−)和羟基(•OH)物质,用于MB染料的矿化。染料体系采用基于降解动力学的伪一阶模型,Langmuir-Hinshelwood机理强烈支持该模型。MIL-88和BiFeO3之间的协同作用解释了MIL-88@BiFeO3效率的提高。
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引用次数: 0
Biotin-Modified Boron-Doped Carbon Dots as a Targeted Platform for Boron Neutron Capture Therapy 生物素修饰的掺硼碳点作为硼中子俘获治疗的靶向平台
IF 2 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-01-30 DOI: 10.1002/slct.202504889
Guohua Yang, Zhiyuan Yang, Yingyu Zhang, Yang Liu

Boron neutron capture therapy (BNCT) is a promising cancer treatment strategy, yet its clinical application is hindered by the lack of efficient boron delivery agents. Herein, we developed biotin-derived boron-doped carbon dots (Bio-CDs) as a novel multifunctional nanotherapeutic platform for targeted BNCT. Bio-CDs were synthesized using biotin as the carbon source and boric acid (10B) as the boron donor. The resulting Bio-CDs demonstrated exceptionally high boron loading, excellent water dispersibility, and strong biotin receptor-mediated tumor-targeting capability. In vitro and in vivo studies confirmed superior BNCT efficacy with negligible systemic toxicity. Furthermore, the Bio-CDs exhibited favorable pharmacokinetic properties, biocompatibility, and scalable synthesis from readily available materials. This multifunctional platform integrates high boron content, active targeting, and favorable biosafety, offering a scalable and clinically translatable solution for precision BNCT. The development of Bio-CDs provides a new strategy for overcoming limitations of existing boron agents and advancing the clinical utility of BNCT in cancer therapy.

硼中子俘获疗法(BNCT)是一种很有前景的癌症治疗策略,但由于缺乏有效的硼递送剂,其临床应用受到阻碍。在此,我们开发了生物素衍生的硼掺杂碳点(Bio-CDs)作为靶向BNCT的新型多功能纳米治疗平台。以生物素为碳源,硼酸(10B)为硼供体合成了Bio-CDs。所得的Bio-CDs表现出极高的硼负载、优异的水分散性和强大的生物素受体介导的肿瘤靶向能力。体外和体内研究证实了BNCT优越的疗效和可忽略的全身毒性。此外,Bio-CDs具有良好的药代动力学特性、生物相容性和可扩展性。这个多功能平台集成了高硼含量、主动靶向和良好的生物安全性,为精确的BNCT提供了可扩展和临床翻译的解决方案。Bio-CDs的开发为克服现有硼制剂的局限性和推进BNCT在癌症治疗中的临床应用提供了新的策略。
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引用次数: 0
Rare-Earth Y-Based Molybdate High Near-Infrared Reflective Orange Pigment Based on Bi Doping 基于铋掺杂的稀土钼酸盐高近红外反射橙色颜料
IF 2 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-01-30 DOI: 10.1002/slct.202505271
Jiahao Lu, Hongtao Jin, Hepeng Zhang, Zhong Tian, Xiaoqi Sun

In this article, a series of bismuth (Bi)-doped rare-earth molybdate orange pigments with near infrared (NIR) properties were synthesized by high temperature solid phase reaction at 1400°C with the general formula of Y4−xBixMoO9. The prepared pigments were characterized by analytical techniques such as X-ray diffraction (XRD), scanning electron microscopy (SEM), CIE 1976 color space system, and ultraviolet-visible/near-infrared spectroscopy (UV-Vis/NIR). After doping Bi2O3 into Y4MoO9, its color changes from yellow to red and finally to orange. All the doped samples belong to the monoclinic crystal system. All pigment samples have an NIR reflectance (R%) of over 97% at 1100 nm. In the study of acid and alkali resistance, the color difference value ΔE* of the pigment before and after soaking in acidic and alkaline solutions is less than 2, indicating its good chemical stability. In the coating simulation investigation, the indoor air temperature difference between the house model coated with synthetic pigments and the house model coated with commercial pigments reaches 8.2°C, indicating that Y4-xBixMoO9 pigments had good isolation effect and application prospects as a cool pigment.

本文采用高温固相反应在1400℃下合成了一系列具有近红外(NIR)性能的铋(Bi)掺杂稀土钼酸橙颜料,其通式为Y4−xBixMoO9。采用x射线衍射(XRD)、扫描电子显微镜(SEM)、CIE 1976色彩空间系统、紫外可见/近红外光谱(UV-Vis/NIR)等分析技术对所制备的颜料进行了表征。在Y4MoO9中掺杂Bi2O3后,其颜色由黄色变为红色,最后变为橙色。所有的掺杂样品都属于单斜晶系。所有颜料样品在1100nm处的近红外反射率(R%)超过97%。在耐酸碱性研究中,颜料在酸碱溶液中浸泡前后的色差值ΔE*均小于2,说明其化学稳定性好。在涂料模拟调查中,涂覆合成颜料的房屋模型与涂覆商用颜料的房屋模型的室内空气温差达到8.2℃,表明Y4-xBixMoO9颜料作为冷性颜料具有良好的隔离效果和应用前景。
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引用次数: 0
Green Synthesis of Pithecellobium Dulce-Derived ZnO Nanoparticles as a Bioactive Mouthwash for Oral Health and Hygiene 绿色合成用于口腔健康和卫生的氧化锌纳米粒子
IF 2 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-01-30 DOI: 10.1002/slct.202505690
Akshaya Priya Raveendran, Shyam Hebre A, Ragavendran G, Sangeetha Raja, Sankari D

Zinc oxide nanoparticles (ZnO NPs) were phytogenically synthesized using Pithecellobium dulce leaves, and incorporated into mouthwash for oral care applications. Characterization of the ZnO NPs confirmed their successful synthesis, with UV–visible spectroscopy showing a peak at 349 nm, XRD revealing crystalline structure (average crystallite size ∼26.5 nm), and SEM/TEM indicating predominantly spherical morphology. Zeta potential (–14.4 mV) and DLS (155 nm) results demonstrated moderate colloidal stability, while EDX confirmed elemental purity. The formulated mouthwash was physically stable with no turbidity or sedimentation. Anti-inflammatory activity, assessed by egg albumin and BSA denaturation assays, demonstrated dose-dependent inhibition comparable to that of diclofenac sodium at higher concentrations. Antioxidant analysis, as determined by DPPH and hydrogen peroxide scavenging assays, revealed a strong free radical scavenging activity. Antibacterial studies demonstrated effective inhibition of Escherichia coli, Pseudomonas aeruginosa, and Staphylococcus aureus, particularly at higher nanoparticle concentrations. Artemia salina (brine shrimp) toxicity assay showed lower cytotoxicity of the ZnO NP-based mouthwash (LC50 = 78.8 µg/mL) compared to a commercial mouthwash (LC50 = 59.39 µg/mL), indicating greater biosafety. These results support the application of fabricated ZnO NPs in mouthwash as a promising alternative to conventional oral care products, offering effective bioactivity with minimal toxicity and environmental impact.

氧化锌纳米颗粒(ZnO NPs)是利用甜菜叶植物性合成的,并加入到漱口水中用于口腔护理。ZnO NPs的表征证实了它们的成功合成,紫外可见光谱显示其峰位于349 nm, XRD显示晶体结构(平均晶粒尺寸约26.5 nm), SEM/TEM显示主要为球形形貌。Zeta电位(-14.4 mV)和DLS (155 nm)结果显示胶体稳定性中等,EDX证实元素纯度。配制的漱口水物理稳定,无浊度和沉淀。通过鸡蛋白蛋白和牛血清白蛋白变性试验评估的抗炎活性显示出与双氯芬酸钠在较高浓度下的剂量依赖性抑制作用相当。抗氧化分析,通过DPPH和过氧化氢清除测定,显示出很强的自由基清除活性。抗菌研究表明,特别是在较高的纳米颗粒浓度下,对大肠杆菌、铜绿假单胞菌和金黄色葡萄球菌有有效的抑制作用。实验结果表明,与商用漱口水(LC50 = 59.39µg/mL)相比,ZnO纳米颗粒漱口水的细胞毒性(LC50 = 78.8µg/mL)较低,具有较高的生物安全性。这些结果支持了制备ZnO NPs作为传统口腔护理产品的替代品在漱口水中的应用,具有有效的生物活性,毒性和环境影响最小。
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引用次数: 0
Activated Loofah Sponge Carbon/Poly (3,4-Ethylenedioxythiophene)-Gold Composite Electrochemical Sensor for the Determination of Luteolin 活性炭/聚(3,4-乙烯二氧噻吩)-金复合电化学传感器测定木犀草素
IF 2 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-01-30 DOI: 10.1002/slct.202505535
Wenxue Cheng, Jianzhi Huang, Zicong Yu, Xuedong Yang, Xutao Cao, Yi Huang, Min Zhang, Peng Liu

Testing luteolin is essential to promote its appropriate clinical use, regulate the quality of pharmaceuticals and safeguard public health. In this work, the activated loofah sponge carbon/poly(3,4-ethylenedioxythiophene)-gold nanocomposites (LSAC/PEDOT-Au) were successfully prepared through an efficient and straightforward method. The surface morphology and structural characteristics of the synthesized nanocomposites were systematically characterized. A glassy carbon electrode (GCE) modified with LSAC/PEDOT-Au nanocomposites was fabricated as a novel luteolin sensor. At the optimal experimental conditions, the LSAC/PEDOT-Au/GCE exhibited a high sensitivity of 3.3 × 10−9 mol dm−3 and a wide linear range of 0.05–2 and 2–40 µmol dm−3 toward luteolin oxidation, demonstrating satisfactory selectivity and stability. In addition, the developed LSAC/PEDOT-Au/GCE was further evaluated for its ability to detect luteolin in honeysuckle samples, yielding highly satisfactory results.

检测木犀草素对于促进其适当临床使用、规范药品质量和保障公众健康至关重要。本文通过高效、简便的方法成功制备了活化丝瓜海绵碳/聚(3,4-乙烯二氧噻吩)-金纳米复合材料(LSAC/PEDOT-Au)。对合成的纳米复合材料的表面形貌和结构特征进行了系统表征。制备了LSAC/PEDOT-Au纳米复合材料修饰的玻碳电极(GCE)作为木犀草素传感器。在最佳实验条件下,LSAC/PEDOT-Au/GCE对木犀草素氧化的灵敏度为3.3 × 10−9 mol dm−3,线性范围为0.05-2和2-40µmol dm−3,具有良好的选择性和稳定性。此外,建立的LSAC/PEDOT-Au/GCE进一步评估了其检测金银花样品中木犀草素的能力,得到了非常满意的结果。
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引用次数: 0
Viola Odorata Extracts: Phytochemical Profiling, Antioxidant Capacity, Enzyme Inhibition, and COX-2/NOS-2-Mediated Anti-Inflammatory Effects 堇菜提取物:植物化学特征、抗氧化能力、酶抑制和COX-2/ nos -2介导的抗炎作用
IF 2 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-01-30 DOI: 10.1002/slct.202505548
Annalisa Chiavaroli, Gunes Ak, Gokhan Zengin, Mehmet Veysi Cetiz, Gizem Emre, Giovanni Caprioli, Laura Acquaticci, Simone Angeloni, Giustino Orlando, Luigi Menghini, Mariachiara Gabriele, Simonetta Cristina Di Simone, Claudio Ferrante

In the present study, the phytochemical and bio-pharmacological effects of the species Viola odorata were explored. Different polarity extracts, namely water and methanol were assayed for their content in phenolic compounds, enzyme inhibition and scavenging/reducing properties. Additionally, through a validated ex vivo model of colon inflammation, the effects of water and methanol extracts were assayed on Escherichia coli lipopolysaccharide (LPS)-induced up-regulation of both cyclooxygenase-2 (COX-2) and inducible nitric oxide synthase (NOS-2) gene expression. The results of the study indicate that methanol extract was the richest in terms of total phenols (37.26 mg GAE/g) and flavonoids (56.90 mg RE/g). Indeed, the methanol extract was the most effective as antiradical (DPPH: 24.91 mg TE/g and ABTS: 66.62 mg TE/g) but also as enzyme inhibitor toward cholinesterases (AChE: 3.23 mg GALAE/g and BChE: 5.02 mg GALAE/g), tyrosinase (133.29 mg KAE/g), glucosidase (0.27 mmol ACAE/g), and amylase (0.82 mmol ACAE/g). Transcription factors regulating NOS2 and COX-2 were used to construct a regulatory network, and five major phytochemicals were screened for target prediction. Selected proteins were subjected to molecular docking, revealing strong interactions between kaempferol-3-O-glucoside and rutin with BChE, NF-κB, and STAT3. The V. odorata extracts were also effective in blunting the LPS-induced gene expression of both COX-2 and NOS-2; thus, confirming enzyme inhibition effects, anti-inflammatory and antioxidant properties. The results suggest that this species is a valuable source of bioactive compounds for developing health-promoting applications.

本文对堇菜(Viola odorata)的植物化学和生物药理作用进行了研究。测定了水和甲醇两种极性提取物的酚类化合物含量、酶抑制和清除/还原性能。此外,通过验证的离体结肠炎症模型,研究了水和甲醇提取物对大肠杆菌脂多糖(LPS)诱导的环氧化酶-2 (COX-2)和诱导型一氧化氮合酶(NOS-2)基因表达上调的影响。结果表明,甲醇提取物中总酚(37.26 mg GAE/g)和总黄酮(56.90 mg RE/g)含量最高。甲醇提取物的抗自由基活性(DPPH: 24.91 mg TE/g, ABTS: 66.62 mg TE/g)、抑制胆碱酯酶(AChE: 3.23 mg GALAE/g, BChE: 5.02 mg GALAE/g)、酪氨酸酶(133.29 mg KAE/g)、葡萄糖苷酶(0.27 mmol ACAE/g)、淀粉酶(0.82 mmol ACAE/g)的效果最好。利用调控NOS2和COX-2的转录因子构建调控网络,筛选5种主要植物化学物质进行靶标预测。选择的蛋白进行分子对接,揭示山奈酚-3- o -葡萄糖苷和芦丁与BChE、NF-κB和STAT3之间的强相互作用。对lps诱导的COX-2和NOS-2基因表达均有抑制作用;从而证实了酶抑制作用、抗炎和抗氧化特性。结果表明,该物种是开发促进健康应用的生物活性化合物的宝贵来源。
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引用次数: 0
Multifaceted Elucidation of the BARD1-Targeting Mechanism of Natural Ginsenosides Through Molecular Docking, Molecular Dynamics Simulations, DFT Calculations, and MM/PBSA Analyses 通过分子对接、分子动力学模拟、DFT计算和MM/PBSA分析多方位阐明天然人参皂苷的bard1靶向机制
IF 2 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-01-30 DOI: 10.1002/slct.202504237
Nil Sazlı, Deniz Karataş

Breast cancer is rapidly spreading and represents a serious threat to women's health, occurring due to the uncontrolled proliferation of cells in the breast tissue. The tumor suppressor gene BARD1 must be preserved, as it plays a key role in essential processes such as DNA repair, which is closely associated with breast cancer. In our study, the binding affinity of ginsenosides derived from Panax ginseng with the BARD1 receptor was investigated in silico. The synthetic AKT inhibitor Capivasertib, selected as the control ligand, was analyzed comparatively using computational methods. Ginsenoside Rb1 exhibited the highest binding energy (-7.8 kcal/mol) in the docking analysis, outperforming Capivasertib (-6.3 kcal/mol). In MD simulations, Ginsenoside Rd2 and 20-O-Glucoseginsenoside Rf formed highly stable complexes with the BARD1 receptor. The binding energy (-6.6 kcal/mol) obtained for the ginsenoside Rg5 ligand, whose anticancer activity has been confirmed in in vitro studies, is also in line with our findings. In MM-(GB/PB)SA analyses, 20-O-Glucoseginsenoside Rf and Ginsenoside Rd2 stood out, primarily due to van der Waals forces (-33.03 kcal/mol for 20-O-Glucoseginsenoside Rf) and solvation energy (-36.2 kcal/mol for Ginsenoside Rd2), which contributed significantly to binding stability. HOMO-LUMO energy gap of 4.10 eV in Rd2 supports high chemical reactivity. In ADMET analyses, ginsenosides generally exhibited better pharmacokinetic profiles compared to capivasertib.

乳腺癌正在迅速蔓延,对妇女的健康构成严重威胁,这是由于乳腺组织中细胞不受控制的增殖造成的。肿瘤抑制基因BARD1必须保存,因为它在DNA修复等基本过程中起着关键作用,而DNA修复与乳腺癌密切相关。在我们的研究中,从人参中提取的人参皂苷与BARD1受体的结合亲和力进行了硅研究。选择合成的AKT抑制剂Capivasertib作为对照配体,采用计算方法进行对比分析。在对接分析中,人参皂苷Rb1的结合能最高(-7.8 kcal/mol),优于Capivasertib (-6.3 kcal/mol)。在MD模拟中,人参皂苷Rd2和20- o -葡萄糖皂苷Rf与BARD1受体形成高度稳定的复合物。人参皂苷Rg5配体的结合能(-6.6 kcal/mol)也与我们的研究结果一致,其抗癌活性已在体外研究中得到证实。在MM-(GB/PB)SA分析中,20- o -葡萄糖皂苷Rf和人参皂苷Rd2表现突出,这主要是由于范德瓦尔斯力(20- o -葡萄糖皂苷Rf为-33.03 kcal/mol)和溶剂化能(人参皂苷Rd2为-36.2 kcal/mol)对结合稳定性有重要影响。Rd2的HOMO-LUMO能隙为4.10 eV,具有较高的化学反应活性。在ADMET分析中,与capivasertib相比,人参皂苷通常表现出更好的药代动力学特征。
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