Results in Chemistry最新文献_第6页

Manganese sulphide nanoparticles (MnS NPs) and their application on the removal of triclosan in water 硫化锰纳米颗粒及其在水中去除三氯生中的应用

IF 4.2 Q2 CHEMISTRY, MULTIDISCIPLINARY

Results in Chemistry

Pub Date : 2025-12-21 DOI: 10.1016/j.rechem.2025.102991

Vuyo Moses Mollo , Diseko Boikanyo , Philiswa Nosizo Nomngongo , James Ramontja

Manganese sulphide nanoparticles (MnS NPs) have emerged as promising adsorbents for environmental remediation due to their unique physicochemical properties. Therefore, in this study, MnS NPs were prepared using a rapid solid-state synthesis method at temperatures of 100–400 °C. The surface, structural, and morphological properties of MnS NPs were determined using various analytical characterisation techniques, including FTIR, XRD, TEM, SEM, EDX, and TGA. The results demonstrated that increasing the synthesis temperature leads to a reduction in particle size, enhanced crystallinity, and altered surface chemistry, which collectively improve the adsorption capacity. The adsorption performance of MnS NPs was evaluated for the removal of triclosan from water through optimised batch adsorption experiments. The kinetic data for triclosan adsorption onto MnS NPs were well described by the pseudo-first-order kinetic model at higher triclosan concentrations (30–50 mg/L) and by the pseudo-second-order kinetic model at 20 mg/L. Additionally, kinetic data reveal that the adsorption mechanism is primarily governed by intra-particle diffusion at low triclosan concentrations. The equilibrium was well fitted to the Langmuir isotherm model, and the maximum adsorption capacity of triclosan onto MnS NPs was 145 mg/g. The adsorption process involves a synergistic interplay of hydrogen bonding, hydrophobic interactions, and electrostatic forces, as revealed by FTIR studies. Interference studies with common pharmaceuticals confirm competitive effects on triclosan adsorption, highlighting the importance of considering complex water matrices. Regeneration tests show that MnS NPs retain high adsorption efficiency over multiple cycles, underscoring their potential for sustainable water treatment. Overall, MnS NPs exhibit excellent triclosan adsorption capability, with synthesis temperature serving as a key parameter to tailor their properties for water purification applications.

硫化锰纳米颗粒（MnS - NPs）由于其独特的物理化学性质而成为一种很有前途的环境修复吸附剂。因此，在本研究中，采用快速固态合成方法在100-400℃的温度下制备了MnS - NPs。利用各种分析表征技术，包括FTIR、XRD、TEM、SEM、EDX和TGA，确定了MnS NPs的表面、结构和形态特性。结果表明，提高合成温度可以减小颗粒尺寸，增强结晶度，改变表面化学性质，从而提高吸附能力。通过优化的批量吸附实验，评价了MnS - NPs对水中三氯生的吸附性能。高浓度三氯生（30 ~ 50 mg/L）和高浓度20 mg/L时，MnS - NPs吸附三氯生的准一级动力学模型和准二级动力学模型均能很好地描述吸附三氯生的动力学数据。此外，动力学数据表明，低浓度三氯生吸附机制主要由颗粒内扩散控制。平衡符合Langmuir等温线模型，三氯生在MnS NPs上的最大吸附量为145 mg/g。FTIR研究表明，吸附过程涉及氢键、疏水相互作用和静电力的协同相互作用。与常见药物的干扰研究证实了三氯生吸附的竞争效应，强调了考虑复杂水基质的重要性。再生试验表明，MnS - NPs在多次循环中仍保持较高的吸附效率，强调了其可持续水处理的潜力。总的来说，MnS NPs表现出优异的三氯生吸附能力，合成温度是调整其水净化应用性能的关键参数。

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引用次数: 0

Short-chain PFAS: A global challenge - Environmental fate, health risks, and promising removal technologies 短链PFAS：一个全球性挑战——环境命运、健康风险和有前途的去除技术

IF 4.2 Q2 CHEMISTRY, MULTIDISCIPLINARY

Results in Chemistry

Pub Date : 2025-12-21 DOI: 10.1016/j.rechem.2025.103000

Uthradevi Kannan , Manthiram Karthik Ravichandran , Manogharan Monisha , Sivagami Krishnasamy , Valliammai , P. Prabakar , Divya Darshini , Ganesan Sunantha

The global shift from long-chain to short-chain per- and polyfluoroalkyl substances (PFAS) has been driven by increasing regulatory restrictions on legacy compounds like perfluorooctanoic acid (PFOA) and perfluoro-octane sulfonic acid (PFOS). It is attributable to their environmental persistence and association with negative health effects. Short-chain PFAS were initially considered safer alternatives, owing to their lower bioaccumulation potential. However, emerging evidence shows that their higher water solubility, lower sorption affinity, and greater mobility enable them to disperse in the environment systems, reaching surface waters, groundwater, etc. Despite their widespread use, short-chain PFAS remain underrepresented in both regulatory frameworks and treatment strategies. Most available remediation techniques including activated carbon adsorption, membrane filtration, and ion exchange, are optimized for longer-chain compounds, and often show limited effective for these smaller and highly mobile PFAS. This review aims to bridge the critical knowledge gaps through focussed evaluation of selected short-chain PFAS, including perfluorobutanoic acid (PFBA), perfluorobutane sulfonic acid (PFBS), perfluorohexanoic acid (PFHxA), perfluoropentanoic acid (PFPeA), and perfluoropentane sulfonic acid (PFPeS). It examines their sources, environmental occurrence, transport mechanisms, and persistence across various matrices, alongside current toxicological findings and human exposure pathways. Finally, it assesses existing treatment technologies and identifies research gaps which need to be explored. Considering the increasing amount of short-chain PFAS and their uncertain long-term impacts, this review advocates for a more precautionary approach. By integrating current scientific knowledge, this review supports the development of more robust policies and targeted remediation strategies for the short-chain PFAS contamination.

对全氟辛酸（PFOA）和全氟辛烷磺酸（PFOS）等传统化合物的监管限制日益增加，推动了全球从长链向短链全氟烷基物质和多氟烷基物质的转变。这可归因于它们的环境持久性和与负面健康影响的关联。由于短链PFAS具有较低的生物蓄积潜力，因此最初被认为是更安全的替代品。然而，越来越多的证据表明，它们较高的水溶性、较低的吸附亲和力和较大的流动性使它们能够分散在环境系统中，到达地表水、地下水等。尽管它们被广泛使用，短链PFAS在监管框架和治疗策略中的代表性仍然不足。大多数现有的修复技术，包括活性炭吸附、膜过滤和离子交换，都是针对长链化合物进行优化的，并且对这些小而高流动性的PFAS的效果有限。本综述旨在通过重点评价选定的短链PFAS，包括全氟丁酸（PFBA）、全氟丁烷磺酸（PFBS）、全氟己酸（PFHxA）、全氟戊酸（PFPeA）和全氟戊烷磺酸（PFPeS），弥合关键的知识空白。它检查了它们的来源、环境发生、运输机制和在各种基质中的持久性，以及目前的毒理学发现和人类暴露途径。最后，它评估了现有的治疗技术，并确定了需要探索的研究差距。考虑到短链PFAS数量的增加及其不确定的长期影响，本综述提倡采取更加预防的方法。通过整合当前的科学知识，本综述支持针对短链PFAS污染制定更强有力的政策和有针对性的修复策略。

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引用次数: 0

Highly efficient green-activated carbon/ZIF-8 nanocomposites from walnut hulls and date kernels for superior dye pollutant removal in water purification 高效绿色活性炭/ZIF-8纳米复合材料由核桃壳和枣仁制成，在水净化中具有优异的染料污染物去除效果

IF 4.2 Q2 CHEMISTRY, MULTIDISCIPLINARY

Results in Chemistry

Pub Date : 2025-12-20 DOI: 10.1016/j.rechem.2025.103001

Farahnaz Javid , Parviz Aberoomand Azar , Omid Moradi , Maryam Kazemipour

This study introduces the green synthesis and adsorption performance of activated carbon/zeolitic imidazolate framework-8 (ZIF-8) nanocomposites derived from walnut hulls and date kernels for efficient dye removal from aqueous solutions. Activated carbon (AC) was produced from agro-waste precursors of walnut hull powder and date kernel powder and was used as a support for the in situ growth of ZIF-8 to create eco-friendly nanocomposites (Z@ACW and Z@ACD) at various weights (0.01, 0.02, and 0.04). Structural and surface characterizations using FE-SEM, FT-IR, XRD, EDX, and BET confirmed the successful integration of ZIF-8 with AC, resulting in highly porous materials with large surface areas (up to 1250.3 m²/g for ZW-0.04). Batch adsorption experiments with methylene blue (MB) and methyl orange (MO) dyes showed maximum uptake capacities of 341.30 mg/g and 862.07 mg/g, respectively, under optimized conditions. The maximum removal efficiency was achieved through the optimization of adsorption parameters such as pH, adsorbent dosage, initial concentration, contact time, and temperature. Kinetic analysis followed the pseudo-second-order model, while equilibrium data best fit the Langmuir isotherm, indicating chemisorption as the dominant mechanism and monolayer adsorption behavior. Thermodynamic parameters indicated a spontaneous and endothermic process. The nanocomposites displayed excellent reusability and structural stability over multiple adsorption-desorption cycles. The primary removal mechanisms involved hydrogen bonding, pore filling, surface complexation, π-π stacking, and electrostatic attraction. These findings demonstrate that Z@ACW and Z@ACD nanocomposites are promising, sustainable adsorbents for effective dye remediation and the valorization of biomass waste in water purification systems.

本研究介绍了以核桃壳和枣仁为原料制备的活性炭/沸石咪唑酸框架-8 （ZIF-8）纳米复合材料的绿色合成及其吸附性能。活性炭（AC）由核桃壳粉和枣仁粉的农业废弃物前体制备，并用于支持ZIF-8的原位生长，以创建不同重量（0.01,0.02和0.04）的环保纳米复合材料（Z@ACW和Z@ACD）。利用FE-SEM、FT-IR、XRD、EDX和BET对ZIF-8进行了结构和表面表征，证实了ZIF-8与AC的成功结合，得到了具有大表面积的高多孔材料（ZW-0.04的表面积高达125.3 m2/g）。在优化条件下，亚甲基蓝（MB）和甲基橙（MO）染料的最大吸附量分别为341.30 mg/g和862.07 mg/g。通过对pH、吸附剂投加量、初始浓度、接触时间、温度等吸附参数的优化，达到最大的去除效果。动力学分析符合拟二阶模型，而平衡数据最符合Langmuir等温线，表明化学吸附为主要吸附机理，为单层吸附行为。热力学参数表明这是一个自发的吸热过程。在多次吸附-脱附循环中，纳米复合材料表现出良好的可重复使用性和结构稳定性。主要的去除机制包括氢键、孔隙填充、表面络合、π-π堆积和静电吸引。这些发现表明，Z@ACW和Z@ACD纳米复合材料是一种有前途的、可持续的吸附剂，可用于有效的染料修复和水净化系统中生物质废物的增殖。

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引用次数: 0

Targeting Botrytis cinerea: Hybrid molecules combining limonene and Pyridin-2-amine scaffolds as promising antifungal candidates 针对灰葡萄孢：结合柠檬烯和吡啶-2-胺支架的杂种分子作为有前途的抗真菌候选物

IF 4.2 Q2 CHEMISTRY, MULTIDISCIPLINARY

Results in Chemistry

Pub Date : 2025-12-20 DOI: 10.1016/j.rechem.2025.102998

Yaiza María Romero-Sánchez , Emmanuel Serrano-Díez , María Jesús Durán-Peña , Abdellah Ezzanad , Ivonne Suárez , Manuel Jiménez-Tenorio , Josefina Aleu , José M. Botubol-Ares , Isidro G. Collado

Botrytis cinerea is a major necrotrophic fungal pathogen responsible for grey mould disease, affecting crops at various stages of production and storage. The search for alternative antifungal agents is crucial to mitigate the environmental and health risks associated with synthetic fungicides. Among the potential candidates, monoterpenes and aromatic N-benzylamines have emerged as promising non-toxic alternatives. This study reports on the synthesis and in vitro antifungal evaluation of a series of aromatic N-benzylamines, along with hybrid molecules incorporating limonene and aromatic amine fragments. Notably, compounds featuring pyridin-2-amine moieties exhibited the highest antifungal activity, and hybrid molecule 22 had the lowest EC₅₀ value (12.7 μg/mL). Molecular docking studies suggest that SDH enzyme could be one of the potential action targets of the hybrid molecules. These results highlight compound 22 as a promising candidate for further fungicidal development.

灰霉病是一种主要的坏死性真菌病原体，在生产和储存的各个阶段影响作物。寻找替代抗真菌剂对于减轻与合成杀菌剂相关的环境和健康风险至关重要。在潜在的候选物中，单萜烯和芳香n-苄基胺已成为有希望的无毒替代品。本研究报道了一系列芳香族n -苄基胺的合成和体外抗真菌评价，以及含有柠檬烯和芳香族胺片段的杂化分子。其中，含有吡啶-2-胺部分的化合物抑菌活性最高，杂交分子22的EC50值最低（12.7 μg/mL）。分子对接研究表明，SDH酶可能是杂交分子的潜在作用靶点之一。这些结果突出了化合物22作为进一步开发的有希望的候选物。

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引用次数: 0

In-situ co-electropolymerization of resorcinol/2-aminophenol imprinted on nitrogen-doped carbon nanobox nanocomposite for selective detection of tizanidine 间苯二酚/2-氨基苯酚印迹氮掺杂纳米盒纳米复合材料原位共电聚合选择性检测替扎尼定

IF 4.2 Q2 CHEMISTRY, MULTIDISCIPLINARY

Results in Chemistry

Pub Date : 2025-12-19 DOI: 10.1016/j.rechem.2025.102977

Neda Zalpour, Mahmoud Roushani

A highly sensitive and selective electrochemical sensor for the detection of tizanidine (TZD) was developed using molecularly imprinted polymers (MIP) combined with nitrogen-doped carbon nanoboxes (NC n-Boxes) on a glassy carbon electrode (GCE). Two monomers, resorcinol (Res) and 2-amino phenol (2Aph), were used for the electropolymerization process. The NC n-Boxes provide a conductive and high-surface-area nanostructured substrate that enhances charge-transfer efficiency, while the imprinted polymer introduces selective recognition sites complementary to the molecular structure of TZD. The synergistic combination of these functional materials enables a robust analytical interface with high affinity and excellent discrimination toward TZD. Under optimal conditions, the proposed sensor showed 2 linear response to TZD concentrations in the range of 0.1 ng/mL to 10 μg/mL, with a detection limit of 0.073 ng/mL. The sensor exhibits strong practical applicability, demonstrating reliable performance in real-sample matrices, excellent selectivity in the presence of interfering compounds and exhibited high repeatability and reproducibility. The calculated imprinting factor was found to be 15.7, indicating a strong level of specificity in the imprinting process. The developed sensor offers a fast, sensitive, and selective method for TZD detection and enables its application in real samples, as well as clinical and environmental monitoring.

采用分子印迹聚合物（MIP）和氮掺杂碳纳米盒（NC n- box）在玻碳电极（GCE）上制备了一种检测tizanidine （TZD）的高灵敏度、高选择性电化学传感器。采用间苯二酚（Res）和2-氨基酚（2Aph）两种单体进行电聚合。NC n- box提供了导电和高表面积的纳米结构衬底，提高了电荷转移效率，而印迹聚合物引入了选择性识别位点，与TZD的分子结构互补。这些功能材料的协同组合使分析界面具有高亲和力和对TZD的良好辨别能力。在最佳条件下，该传感器对TZD浓度在0.1 ~ 10 μg/mL范围内呈2线性响应，检出限为0.073 ng/mL。该传感器具有较强的实用性，在实际样品基质中表现出可靠的性能，在干扰化合物存在下具有良好的选择性，并具有较高的重复性和再现性。计算得到的印迹因子为15.7，表明印迹过程具有很强的特异性。开发的传感器为TZD检测提供了快速，敏感和选择性的方法，并使其能够应用于实际样品，以及临床和环境监测。

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引用次数: 0

Electrokinetic properties of magnetite particles and cobalt ferrite obtained in the Fe0(St3)-H2O-O2 system and stability of their aqueous suspensions Fe0(St3)-H2O-O2体系中磁铁矿颗粒和钴铁氧体的电动力学性质及其水相悬浮液的稳定性

IF 4.2 Q2 CHEMISTRY, MULTIDISCIPLINARY

Results in Chemistry

Pub Date : 2025-12-19 DOI: 10.1016/j.rechem.2025.102986

Vitalii Prokopenko, Svitlana Netreba, Olena Tsyganovych, Tetiana Borodinova, Andrii Panko

We synthesized magnetite particles in the systems Fe⁰(St3)-H₂O-O₂; Fe⁰(St3)-H₂O-O₂-FeSO₄ and Fe⁰(St3)-H₂O-O₂-Fe₂(SO₄)₃ using St3 grade steel. The cobalt ferrite particles were obtained with the Fe⁰(St3)-H₂O-O₂ system in the presence of cobalt(II) chloride. The samples were characterized by using XRD, SEM, microelectrophoresis, and nephelometry. By applying the Scherrer equation to the obtained XRD data, the dimensions of particle crystallites were determined. Possible mechanisms of formation the magnetite and cobalt ferrite particles were discussed for the systems under consideration. For the aqueous NaCl solution with the ionic strength 10⁻³ mol/dm³ as the dispersion medium, it was studied how the particle electrophoretic mobilities depend on the solution pH in the pH range 3–11. For both the particle types in such a solution, it was found that their Zeta Potentials changed its sign from the positive to negative value in the vicinity of pH = 7. The microelectrophoresis was also conducted for cobalt ferrite particles in the CoCl₂ electrolyte solution within the pH range 5–10. The measured Zeta Potential slightly changed and remained positive within the whole employed pH range. Possible mechanisms of the observed behavior were discussed.

我们在Fe0(St3)-H2O-O2体系中合成了磁铁矿颗粒；Fe0(St3)- h2o - o_2 - feso4和Fe0(St3)- h2o - o_2 - fe2 (SO4)3采用St3级钢。在氯化钴存在下，采用Fe0(St3)-H2O-O2体系制备钴铁氧体颗粒。采用XRD、SEM、微电泳、比浊法对样品进行了表征。将Scherrer方程应用于所得的XRD数据，确定了颗粒晶体的尺寸。讨论了所考虑的体系中磁铁矿和钴铁氧体颗粒的可能形成机理。以离子强度为10−3 mol/dm3的NaCl水溶液为分散介质，研究了pH在3 ~ 11范围内，粒子电泳迁移率随溶液pH的变化规律。在该溶液中，两种粒子类型的Zeta电位在pH = 7附近由正变为负。在pH值为5 ~ 10的CoCl2电解质溶液中，对钴铁氧体颗粒进行微电泳。测得的Zeta电位在整个pH范围内变化不大，保持为正。讨论了观察到的行为的可能机制。

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引用次数: 0

Removal of aluminium, arsenic, and zinc using rice husk ash geopolymer 利用稻壳灰地聚合物去除铝、砷和锌

IF 4.2 Q2 CHEMISTRY, MULTIDISCIPLINARY

Results in Chemistry

Pub Date : 2025-12-19 DOI: 10.1016/j.rechem.2025.102984

Prince Immanent Bopape , Lee-Ann S. Modley , Thabo Falayi , Thandiwe Nastassia Sithole

This study investigated the potential of rice husk ash (RHA)-derived geopolymer as an adsorbent for removing heavy metals aluminium (Al), arsenic (As), and zinc (Zn) from wastewater. The Response Surface Methodology (RSM) and Random Forest (RF) modelling were used for modelling the adsorption process. The RHA gepolymer was characterized using Fourier Transform Infrared Spectroscopy (FTIR), Scanning Electron Microscopy (SEM), and Brunauer-Emmett-Teller (BET) analysis. The adsorption could be modelled using Langmuir isotherm and pseudo first order kinetic equation. The geopolymer achieved a 96–99%, 85–92% and (94–98%) removal Al, As and Zn respectively. The BET analysis showed the geopolymer was a mesoporous adsorbent with capillary condensation favouring type IV isotherm adsorption. The desirability studies showed that temperatures below 30⁰C and adsorbent loading around 5% m/v were ideal for the removal of As and Al whilst Zn demonstrated an increase in removal efficiency with an increase in temperature. Extended adsorption time above 8 hrs led to desorption of heavy metals. The adsorption was endothermic and the mechanism of sorption was physisorption.

研究了稻壳灰（RHA）衍生地聚合物作为吸附剂去除废水中重金属铝（Al）、砷（as）和锌（Zn）的潜力。采用响应面法（RSM）和随机森林（RF）模型对吸附过程进行建模。采用傅里叶变换红外光谱（FTIR）、扫描电镜（SEM）和布鲁诺尔-埃米特-泰勒（BET）分析对RHA基因聚合物进行了表征。吸附可以用Langmuir等温线和拟一级动力学方程来模拟。该聚合物对Al、As和Zn的去除率分别为96-99%、85-92%和94-98%。BET分析表明，该地聚合物为中孔吸附剂，具有毛细管凝聚作用，有利于IV型等温吸附。理想性研究表明，温度低于300℃，吸附剂负荷约为5% m/v，吸附剂去除As和Al最理想，而Zn的去除效率随着温度的升高而提高。吸附时间延长至8小时以上，有利于重金属的解吸。吸附为吸热吸附，吸附机理为物理吸附。

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引用次数: 0

Proof-of-concept of a novel methylated PET tracer designed to enhance the Photostability of PM-PBB3 一种新型甲基化PET示踪剂的概念验证，旨在增强PM-PBB3的光稳定性

IF 4.2 Q2 CHEMISTRY, MULTIDISCIPLINARY

Results in Chemistry

Pub Date : 2025-12-19 DOI: 10.1016/j.rechem.2025.102979

Tomoyuki Imai , Yuta Tanaka , Kento Kannaka , Hiroyuki Suzuki , Masayuki Fujinaga , Hiroshi Mizuma , Ming-Rong Zhang , Makoto Higuchi , Tetsuo Narumi , Tomoya Uehara

Molecular imaging of tau protein accumulation plays a vital role in elucidating the pathology and enabling early diagnosis of tauopathies, including Alzheimer's disease (AD). [¹⁸F]PM-PBB3 is a promising tau positron emission computed tomography (PET) tracer with high selectivity and affinity for tau lesions in both AD and non-AD tauopathies. However, its clinical application is hindered by poor photostability owing to rapid photoisomerization. In this study, we synthesized a novel derivative of PM-PBB3, Me-PM-PBB3, by introducing a methyl group at the γ-position of the former to improve photostability. Compared to PM-PBB3, Me-PM-PBB3 showed a blue-shifted absorption maximum and lower molar extinction coefficient, resulting in a more than 100-fold increase in resistance to photodegradation. Fluorescence staining of AD brain sections demonstrated that Me-PM-PBB3 bound to neurofibrillary tangles. PET imaging using rTg4510 mice, a tauopathy model, revealed that [¹⁸F]Me-PM-PBB3 accumulates in the cortex and hippocampus, indicating its effectiveness as a tau PET tracer. However, increased non-specific binding in white matter was also observed, suggesting that structural modifications may affect its in vivo kinetics. Overall, this study presents a novel chemical approach to enhance the photostability of tau PET tracers, and the proof-of-concept was completed using Me-PM-PBB3.

tau蛋白积累的分子成像在阐明病理和早期诊断tau病变（包括阿尔茨海默病（AD））中起着至关重要的作用。[18F]PM-PBB3是一种很有前途的tau正电子发射计算机断层扫描（PET）示踪剂，对AD和非AD tau病变的tau病变具有高选择性和亲和力。然而，由于其快速的光异构化，其光稳定性较差，阻碍了其临床应用。在本研究中，我们合成了一种新的PM-PBB3衍生物，Me-PM-PBB3，通过在前者的γ-位置引入甲基来提高其光稳定性。与PM-PBB3相比，Me-PM-PBB3表现出蓝移最大吸收和更低的摩尔消光系数，从而使其抗光降解能力提高了100倍以上。AD脑切片荧光染色显示Me-PM-PBB3与神经原纤维缠结结合。使用tau病变模型rTg4510小鼠的PET成像显示[18F]Me-PM-PBB3在皮层和海马中积累，表明其作为tau PET示踪剂的有效性。然而，白质中非特异性结合的增加也被观察到，表明结构修饰可能影响其体内动力学。总的来说，本研究提出了一种新的化学方法来增强tau PET示踪剂的光稳定性，并使用Me-PM-PBB3完成了概念验证。

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引用次数: 0

Electrochemical and surface investigation of Arctium lappa extract as a sustainable corrosion inhibitor for mild steel in 6.0 M HCl medium 牛蒡提取物在6.0 M HCl介质中作为低碳钢缓蚀剂的电化学和表面研究

IF 4.2 Q2 CHEMISTRY, MULTIDISCIPLINARY

Results in Chemistry

Pub Date : 2025-12-19 DOI: 10.1016/j.rechem.2025.102981

Mahboobeh Jannat , Mehdi Shabani-Nooshabadi , Faezeh Sadat Razavi , Hassan Karimi-Maleh

The inhibition effect of Arctium lappa plant extract as an eco-friendly corrosion inhibitor on the mild steel corrosion in 6.0 M hydrochloric acid (HCl) medium has been explored by Tafel polarization measurement, electrochemical impedance spectroscopy (EIS), and optical microscope, atomic force microscopy (AFM) as well as scanning electron microscopy (SEM) observations. Effective groups in the inhibitor composition were identified using the fourier-transform infrared (FT-IR) technique. The ultraviolet-visible (UV–Vis) technique was used to confirm the absorption of inhibitors on the mild steel surface. The durability of the Arctium lappa extract was studied over a period of one month and a half in a strong acidic environment. The efficacy of temperature and associated factors was explored. The EIS results indicated that by increasing the concentration of extract, growths charge transfer resistance (R_ct) and decline the value of double layer capacitance. From the Tafel results obtained from this research, it was determined that the behavior of the extract is of a mixed type of inhibition and efficiency of 98.5 % was attained with the use of 0.005 g L⁻¹ Arctium lappa extract at 298 K. The adsorption mechanism of the used extract on the surface of the metal follows the adsorption isotherm of Langmuir.

采用塔菲尔极化测量、电化学阻抗谱（EIS）、光学显微镜、原子力显微镜（AFM）和扫描电镜（SEM）观察了生态友好型缓蚀剂牛蹄草提取物对6.0 M盐酸（HCl）介质中低碳钢的缓蚀作用。利用傅里叶变换红外（FT-IR）技术鉴定了抑制剂组成中的有效基团。用紫外-可见（UV-Vis）技术测定了缓蚀剂在低碳钢表面的吸收。牛蒡提取物在强酸性环境下的耐久性研究了一个半月。探讨了温度及相关因素的影响。EIS结果表明，随着萃取液浓度的增加，电荷转移电阻（Rct）增大，双层电容值减小。从本研究获得的Tafel结果可以确定，提取物的行为是混合型的抑制，并在298 K下使用0.005 g L−1牛蒡提取物，达到98.5%的效率。所使用的萃取物在金属表面的吸附机理遵循Langmuir吸附等温线。

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引用次数: 0

Synthesis and characterization of tetradentate Schiff base complexes: Investigating substituent effects on spectral properties and biomolecular interactions 四齿席夫碱配合物的合成和表征：研究取代基对光谱性质和生物分子相互作用的影响

IF 4.2 Q2 CHEMISTRY, MULTIDISCIPLINARY

Results in Chemistry

Pub Date : 2025-12-18 DOI: 10.1016/j.rechem.2025.102995

Mehdi Fallah-Mehrjardi , Hadi Kargar , Fatemeh Abyar , Khurram Shahzad Munawar

This work reports the synthesis of four tetradentate Schiff base ligands—H₂L^X; where X = Cl (N,N′-bis(5-chloro-2-hydroxybenzylidene)-2,2-dimethylpropane-1,3-diamine), Br (N,N′-bis(5-bromo-2-hydroxybenzylidene)-2,2-dimethylpropane-1,3-diamine), Me (N,N′-bis(5-methyl-2-hydroxybenzylidene)-2,2-dimethylpropane-1,3-diamine), and OMe (N,N′-bis(5-methoxy-2-hydroxybenzylidene)-2,2-dimethylpropane-1,3-diamine)—prepared by the reaction of 5-substituted salicylaldehydes and 2,2-dimethyl-1,3-propanediamine, and their subsequent Ni(II) and Cu(II) complexes. The structural characterization of all new compounds was confirmed by elemental (CHN) analysis, FT-IR, and ¹H NMR spectroscopy. Geometry optimization was performed using the B3LYP functional; the LanL2DZ basis set was applied for Cu and Ni, and 6-31G(d) for all other elements. This work focuses on the key interactions of the ligands and their Ni/Cu complexes with DNA and BSA. The results indicate that H₂L^Me and its Ni complex predominantly bind within the DNA minor groove, whereas the Cu complex favors major-groove interaction. H₂L^Me forms three key hydrogen bonds with the nucleotide bases (≈2.92–3.12 Å), while also interacting through a hydrogen bond (≈3.34 Å) with amino-acid residues within the active sites of BSA. These results offer a practical model for advancing Schiff-base ligand chemistry toward metallodrug development by enabling controlled biomolecular interactions that may improve efficacy and safety.

本文报道了四种四齿希夫碱配体h2lx的合成；其中X = Cl （N,N′-bis（5-氯-2-羟基苄基）-2,2-二甲基丙烷-1,3-二胺），Br （N,N′-bis（5-溴-2-羟基苄基）-2,2-二甲基丙烷-1,3-二胺），Me （N,N′-bis（5-甲基-2-羟基苄基）-2,2-二甲基丙烷-1,3-二胺），OMe （N,N′-bis（5-甲氧基-2-羟基苄基）-2,2-二甲基丙烷-1,3-二胺）-由5-取代水杨酸醛和2,2-二甲基-1,3-二胺及其后续的Ni（II）和Cu（II）配合物反应制备。所有新化合物的结构特征通过元素（CHN）分析，FT-IR和1H NMR谱证实。利用B3LYP函数进行几何优化；Cu和Ni采用LanL2DZ基集，其他元素采用6-31G(d)基集。本文主要研究了这些配体及其Ni/Cu配合物与DNA和BSA的关键相互作用。结果表明，H2LMe及其Ni配合物主要结合在DNA小槽内，而Cu配合物则倾向于主槽相互作用。H2LMe与核苷酸碱基形成三个关键氢键（≈2.92-3.12 Å），同时与BSA活性位点内的氨基酸残基通过氢键（≈3.34 Å）相互作用。这些结果为推进希夫碱配体化学向金属药物开发提供了一个实用的模型，通过控制生物分子相互作用，可以提高药物的疗效和安全性。

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