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Fabrication of a novel potentiometric sensor based on graphite/carbon nanotube composite paste modified by lead(II)sulfide for efficient determination of copper(II) ions 基于硫化铅(II)修饰的石墨/碳纳米管复合浆料的新型电位传感器的制作,用于高效测定铜(II)离子
IF 2.2 4区 化学 Q2 Engineering Pub Date : 2024-09-27 DOI: 10.1007/s11696-024-03703-z
Gulhan Ogul, Fatih Coldur, Osman Cubuk

A simple fabrication route for an all-solid-state carbon paste Cu(II)-selective potentiometric sensor on the basis of composite sensing layer consisting of PbS microparticles, graphite (G), multi-walled carbon nanotube, and paraffin oil has been propounded. Optimization studies for sensing composite layer signified that the composite contained 10 mg PbS, 10 mg MWCNT, 60 mg G, and 20 mg PO exposed the most promising potentiometric performance properties. The sensor displayed a stable and selective linear response to Cu(II) ions in the concentration range of 1.0 × 10−6–1.0 × 10−2 M (R2 = 0.9992) with an average potential change of 30.2 mV/decade. Detection limit, response time, and life-span of the sensor were determined as 5.0 × 10−7 M, 15 s, and 3 weeks, respectively. The fabricated sensor was successfully used in practical applications, serving as an indicator electrode to determine the end-point of Cu(II) titrations and to measure Cu(II) content in Cu(II)-spiked tap water samples.

Graphical abstract

该研究提出了一种基于由 PbS 微颗粒、石墨(G)、多壁碳纳米管和石蜡油组成的复合传感层的全固态碳浆铜(II)选择性电位传感器的简单制造路线。对传感复合层的优化研究表明,含有 10 毫克 PbS、10 毫克 MWCNT、60 毫克 G 和 20 毫克 PO 的复合层具有最理想的电位性能。在 1.0 × 10-6-1.0 × 10-2 M 的浓度范围内,该传感器对铜(II)离子具有稳定的选择性线性响应(R2 = 0.9992),平均电位变化为 30.2 mV/decade。传感器的探测极限、响应时间和寿命分别为 5.0 × 10-7 M、15 s 和 3 周。制备的传感器已成功用于实际应用,可作为指示电极确定铜(II)滴定的终点,并测量添加了铜(II)的自来水样品中的铜(II)含量。
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引用次数: 0
Ruthenium and platinum-based anticancer metallotherapeutics from the perspectives of photodynamic therapy and bioimaging applications 从光动力疗法和生物成像应用的角度看钌基和铂基抗癌金属疗法
IF 2.2 4区 化学 Q2 Engineering Pub Date : 2024-09-26 DOI: 10.1007/s11696-024-03684-z
Sowmiya Ganesan, Angappan Sheela

Bioimaging is a well-known process for visualizing biological substances or biological pathways in the human body at a molecular level without any intrusion. It has been used in various domains biological of chemistry, drug discovery, and disease detection, due to its potential application attributes of high resolution, high sensitivity, high selectivity, and low cost. In recent years, the transition metal-based luminescent probes or photosensitizers have a distinctive feature in optical bioimaging and photodynamic therapy, in in vivo and in vitro, as compared to other types of probes and have a strong influence on discovering biological analytes. Photodynamic therapy, a non-systemic treatment, has attracted significant attention for its ability to localize the disease. This depends on the nature of the photosensitizers, light, and reactive oxygen species (ROS), produced through electron transport or energy transfer pathways. In PDT, a photosensitizer (PS) gets activated on exposure to light of a specific wavelength and provides energy to molecular oxygen on the tissue surfaces. This generates reactive oxygen species such as superoxide, singlet oxygen, and hydroxyl radicals causing damage to cellular membranes, lipids, proteins, and DNA. Further, it also results in cell death via apoptosis and necrosis on targeted cancer cells. The current review provides a literature overview on bioimaging and PDT applications of reported ruthenium and platinum complexes acting as luminescent probes. The extensively studied ligands, in this context, are bipyridine, phenanthroline, porphyrin, BODIPY, and ferrocene. These complexes have been studied for their potential anticancer activity against different cancer cells in both light and dark conditions. In addition, these probes also possess excellent photophysical characteristics of intense emission, with significant Stokes shifts, extended lifetimes, controllable toxicity, and excellent photostability.

Graphical abstract

众所周知,生物成像是一种在分子水平上对人体内的生物物质或生物通路进行无损可视化的过程。由于具有高分辨率、高灵敏度、高选择性和低成本等潜在应用特性,它已被用于化学、药物发现和疾病检测等多个生物领域。近年来,与其他类型的探针相比,过渡金属基发光探针或光敏剂在体内和体外光学生物成像和光动力疗法方面具有鲜明的特点,在发现生物分析物方面具有很大的影响力。光动力疗法是一种非系统性治疗方法,因其能够定位疾病而备受关注。这取决于光敏剂、光和通过电子传输或能量转移途径产生的活性氧(ROS)的性质。在光导疗法中,光敏剂(PS)在特定波长的光线照射下被激活,并为组织表面的分子氧提供能量。这会产生活性氧,如超氧化物、单线态氧和羟基自由基,对细胞膜、脂质、蛋白质和 DNA 造成破坏。此外,它还会导致目标癌细胞通过凋亡和坏死而死亡。本综述概述了有关作为发光探针的钌和铂复合物的生物成像和光导放疗应用的文献。在这方面被广泛研究的配体包括联吡啶、菲罗啉、卟啉、BODIPY 和二茂铁。这些复合物被研究用于在明暗条件下对不同癌细胞的潜在抗癌活性。此外,这些探针还具有极佳的光物理特性:强烈的发射、显著的斯托克斯位移、较长的寿命、可控的毒性和出色的光稳定性。
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引用次数: 0
Highly efficient solution grown CuXO/Cu nanostructures for catalytic reduction of nitroarenes and visual colorimetric detection of Zn2+ using clock reaction of methylene blue 高效溶液生长的 CuXO/Cu 纳米结构用于催化还原硝基烯烃和利用亚甲基蓝的时钟反应目视比色法检测 Zn2+
IF 2.2 4区 化学 Q2 Engineering Pub Date : 2024-09-25 DOI: 10.1007/s11696-024-03707-9
Fabeena Jahan Jaleel, Shahanaz Maikarantakath Velikakath, Shajesh Palantavida, Baiju Kizhakkekilikoodayil Vijayan

Catalytic conversion of water pollutants into environmentally benign products has emerged as a highly promising technique in the realm of environmental remediation. Among metal and metal oxide nanoparticles, copper/copper oxide nanoparticles serve as an ideal catalyst to reduce hazardous aquatic pollutants in order to protect the environment. In the present study, a simple chemical oxidation method was used for the synthesis of Cu(OH)2 nanowire, which was then annealed in argon atmosphere at different temperatures. On annealing, Cu(OH)2 gets transformed into oxide forms, CuO and/or Cu2O. The significance of the synthesized nanomaterial for the catalytic conversion of organic pollutants like para-nitrophenol (p-NP) and para-nitroaniline (p-NA), to para-aminophenol (p-AP) and para-phenylenediamine (p-PDA), respectively, in the presence of NaBH4 was studied and their catalytic activities were compared, and the rate constants were found to be 0.016 s−1 and 0.021 s−1 for p-NP and p-NA respectively. Due to the increased surface area, which improves charge carrier separation and adsorption, the CuO/Cu2O hybrid nanowires established excellent catalytic behavior for the conversion of these harmful pollutants into useful products within a few minutes. In addition to this, the heterojunction of CuO/Cu2O hybrid nanowires formed are effectively catalyze the “clock reaction,” which is a periodic reversible switching of reactions between colorless leucomethylene blue and blue colored methylene blue. This property of the developed nanocomposite has been used in the visual colorimetric detection of Zn2+ions, with high limit of detection of 53 nM and high sensitivity. Morphology and surface analysis were obtained by X ray diffraction, Raman, and Scanning Electron Microscopic analysis and the reaction kinetics were studied by UV–visible spectroscopy. The recyclability of the synthesized catalyst was investigated over five cycles, and it maintained consistent performance, achieving 95% conversion efficiency for p-NP and 93% for p-NA after the five cycles.

Graphical abstract

在环境修复领域,催化水污染物转化为无害环境产品已成为一项极具前景的技术。在金属和金属氧化物纳米粒子中,铜/氧化铜纳米粒子是一种理想的催化剂,可以减少有害的水生污染物,从而保护环境。本研究采用简单的化学氧化法合成了 Cu(OH)2 纳米线,然后将其在不同温度的氩气环境中退火。退火时,Cu(OH)2 会转化为氧化物形式,即 CuO 和/或 Cu2O。研究了合成的纳米材料在 NaBH4 存在下催化对硝基苯酚(p-NP)和对硝基苯胺(p-NA)等有机污染物转化为对氨基苯酚(p-AP)和对苯二胺(p-PDA)的意义,并比较了它们的催化活性,发现对硝基苯酚和对苯二胺的速率常数分别为 0.016 s-1 和 0.021 s-1。由于比表面积增大,改善了电荷载流子的分离和吸附,CuO/Cu2O 杂化纳米线具有优异的催化性能,能在几分钟内将这些有害污染物转化为有用的产物。此外,CuO/Cu2O 杂化纳米线形成的异质结还能有效催化 "时钟反应",即在无色的白亚甲基蓝和蓝色的亚甲基蓝之间进行周期性可逆切换反应。所开发的纳米复合材料的这一特性已被用于 Zn2+ 离子的目视比色检测,检测限高达 53 nM,灵敏度高。通过 X 射线衍射、拉曼和扫描电子显微镜分析获得了形态和表面分析,并通过紫外-可见光谱研究了反应动力学。对合成催化剂的可回收性进行了五个周期的研究,结果表明该催化剂性能稳定,五个周期后对-NP 的转化率达到 95%,对-NA 的转化率达到 93%。
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引用次数: 0
Poly(2-vinylpyridine) magnetite nanoparticles for 5-fluorouracil targeted delivery: synthesis, uptake and release study 聚(2-乙烯基吡啶)磁铁矿纳米颗粒用于 5-氟尿嘧啶靶向递送:合成、吸收和释放研究
IF 2.2 4区 化学 Q2 Engineering Pub Date : 2024-09-25 DOI: 10.1007/s11696-024-03680-3
I. V. Korolkov, K. A. Izbasar, Zh. A. Bekbol, A. V. Zibert, A. E. Shumskaya, L. I. Lissovskaya, L. N. Korganbayeva, M. V. Zdorovets

One of the major limitations of anti-cancer drugs is their poor selectivity and high toxicity. The present study aims to overcome these difficulties by developing targeted drug delivery systems. Drug delivery systems were synthesized based on magnetite nanoparticles with grafted poly(2-vinylpyridine) from their pre-modified surface with 3-(trimethoxysilyl)propyl methacrylate. The physical and chemical properties of synthesized samples were examined by Fourier-transform infrared spectroscopy, X-ray diffraction, vibrating-sample magnetometry, Energy-dispersive X-Ray analysis and thermogravimetric analysis. The size of nanoparticles was estimated by DLS, final Fe3O4-TMSPM-P2VP-5FU nanoparticles have an average size of 120 nm (PDI is 0.286). Release of 5-FU was examined at different pH (4.5 and 7.58) and constant temperature of 36.6 °C using UV–Vis spectroscopy.

抗癌药物的主要局限性之一是选择性差和毒性大。本研究旨在通过开发靶向给药系统来克服这些困难。研究人员以磁铁矿纳米颗粒为基础,用 3-(三甲氧基硅基)丙基甲基丙烯酸酯对其表面进行预修饰,合成了接枝聚(2-乙烯基吡啶)的给药系统。傅立叶变换红外光谱法、X 射线衍射法、振动样品磁力测定法、能量色散 X 射线分析法和热重分析法检测了合成样品的物理和化学特性。通过 DLS 测定了纳米粒子的尺寸,最终的 Fe3O4-TMSPM-P2VP-5FU 纳米粒子的平均尺寸为 120 nm(PDI 为 0.286)。在不同的 pH 值(4.5 和 7.58)和 36.6 °C 的恒温条件下,使用紫外可见光谱检测了 5-FU 的释放情况。
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引用次数: 0
Grafting of the new unsymmetrical salamo complex of Mn (II) on MCM-41 and its use as a heterogeneous catalyst for the epoxidation of alkenes in the presence of H2O2 as an oxidant 在 MCM-41 上接枝 Mn (II) 的新非对称萨拉莫络合物并将其用作在 H2O2 作为氧化剂存在下进行烯烃环氧化反应的异相催化剂
IF 2.2 4区 化学 Q2 Engineering Pub Date : 2024-09-25 DOI: 10.1007/s11696-024-03631-y
Majid Kandi, Goldasteh Zarei, Farrokh Roya Nikmaram, Jamshid Najafpour

The new Mn (II) complex of the “salamo” salen ligand of unsymmetrical oxime was synthesized and immobilized on MCM-41 by the multi-grafting method. The immobilized unsymmetrical salamo complex of manganese (MCM-41-Mn salamo) was used as a catalyst in the epoxidation of the alkenes with H2O2. The effect of various reaction parameters which may affect the conversion such as reaction time, temperature, amount of catalyst, oxidant and imidazole was investigated. The prepared Mn catalyst exhibited excellent reusability and could be reused at least five times without significant leaching or loss of activity.

通过多重接枝法合成了不对称肟的 "萨拉莫 "锰配体的新锰 (II) 复合物,并将其固定在 MCM-41 上。固定化的非对称萨拉莫锰络合物(MCM-41-萨拉莫锰)被用作催化剂,与 H2O2 一起进行烯烃的环氧化反应。研究了可能影响转化率的各种反应参数的影响,如反应时间、温度、催化剂用量、氧化剂和咪唑。所制备的锰催化剂具有极佳的重复使用性,可重复使用至少五次而不会出现明显的沥滤或活性损失。
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引用次数: 0
Physicochemical and antibacterial properties of ceramic membranes based on silicon carbide 基于碳化硅的陶瓷膜的物理化学和抗菌特性
IF 2.2 4区 化学 Q2 Engineering Pub Date : 2024-09-23 DOI: 10.1007/s11696-024-03695-w
Yliia Molchan, Victoria Vorobyova, Georgii Vasyliev, Ihor Pylypenko, Oleksandr Shtyka, Tomasz Maniecki, Tetiana Dontsova

Ceramic membranes based on SiC have a number of advantages, namely high surface hydrophilicity, good water permeability and negative surface charge, which leads to better performance during their operation, but they require high sintering temperatures due to covalent bonds. The use of sintering agents can significantly reduce the final sintering temperature. The aim of this work was to synthesise ceramic membranes based on silicon carbide and to study the effect of liquid glass on their mechanical, electrical and antibacterial properties. The physicochemical properties of SiC ceramic membranes were investigated by diffraction analysis and scanning electron microscopy. It was found that, regardless of the type of carbonate, only two phases are identified: the main phase of the initial mixture, silicon carbide and the phase added to the mixture, corundum. The obtained SiC ceramic membranes are macroporous, as indicated by the transport properties (9.03–18.66 cm3/(min-cm2)) and the results of electron microscopy (13–20 μm). SiC ceramic membranes obtained are characterised by high strength (16.3–46.8 MPa). Studies of antibacterial properties have shown that SiC-based ceramic membranes do not exhibit antibacterial properties, but modification of ceramic membranes with titanium oxide inhibits the growth of gram-negative bacteria. The results of this study are useful for enriching the knowledge about the production of silicon carbide membranes and are aimed at further research and development of selective membranes (micro- and ultrafiltration) based on them.

基于碳化硅的陶瓷膜具有许多优点,即表面亲水性高、透水性好和表面带负电荷,这使其在运行过程中具有更好的性能,但由于共价键的存在,它们需要较高的烧结温度。使用烧结剂可以大大降低最终烧结温度。这项工作的目的是合成基于碳化硅的陶瓷膜,并研究液态玻璃对其机械、电气和抗菌性能的影响。通过衍射分析和扫描电子显微镜研究了碳化硅陶瓷膜的物理化学特性。研究发现,无论碳酸盐的类型如何,都只能确定两种相:初始混合物的主相碳化硅和添加到混合物中的相刚玉。从传输特性(9.03-18.66 cm3/(min-cm2))和电子显微镜结果(13-20 μm)来看,获得的碳化硅陶瓷膜是大孔的。获得的碳化硅陶瓷膜具有高强度(16.3-46.8 兆帕)的特点。抗菌性能研究表明,SiC 基陶瓷膜不具有抗菌性能,但用氧化钛对陶瓷膜进行改性可抑制革兰氏阴性菌的生长。这项研究的结果有助于丰富有关碳化硅膜生产的知识,并旨在进一步研究和开发基于碳化硅膜的选择性膜(微滤和超滤)。
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引用次数: 0
Colorimetric determination of malachite green based on gold nanoparticles protected by fulvic acid 基于富勒酸保护的金纳米粒子的孔雀石绿比色测定法
IF 2.2 4区 化学 Q2 Engineering Pub Date : 2024-09-22 DOI: 10.1007/s11696-024-03704-y
Jinxiu Guo, Tao Kong, Huaijie Zhang, Runtian Ma, Zijun Ma, Bing Hu

The development of rapid and sensitive malachite green (MG) detection methods is particularly important for food safety supervision and ecological protection. Using fulvic acid (FA) as a stabilizer and NaBH4 as a reducing agent, ellipsoidal gold nanoparticles (AuNPs) with the average particle size of 5–20 nm were successfully prepared. Based on the interaction between fulvic acid protected gold nanoparticles (FA-AuNPs) and MG, the color change of FA-AuNPs from ruby red to blue was observed, the corresponding absorbance ratio change of gold nanoparticles at 611 nm and 529 nm (A611/A529) was also studied. Through the optimization of experimental conditions, the linear relationship between A611/A529 with the concentration of MG was established. The detection limit and linear range of this method were 0.02 μM and 0.04–2 μM, respectively. This method was successfully applied to detect malachite green in three different water samples with the recovery of 97.4–110.8%.

Graphical abstract

开发快速灵敏的孔雀石绿(MG)检测方法对于食品安全监管和生态保护尤为重要。以富勒烯酸(FA)为稳定剂,NaBH4为还原剂,成功制备了平均粒径为5-20 nm的椭圆形金纳米粒子(AuNPs)。基于富勒酸保护金纳米粒子(FA-AuNPs)与 MG 的相互作用,观察到 FA-AuNPs 的颜色由宝石红色变为蓝色,并研究了金纳米粒子在 611 nm 和 529 nm 处相应的吸光度比值变化(A611/A529)。通过优化实验条件,建立了 A611/A529 与 MG 浓度的线性关系。该方法的检出限和线性范围分别为0.02 μM和0.04-2 μM。该方法成功地检测了三种不同水样中的孔雀石绿,回收率为97.4-110.8%。
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引用次数: 0
Influence of liquid electrolyte and liquid flowing electrolyte on the performance of an air breathing direct methanol fuel cell (ABDMFC) 液态电解质和液流电解质对空气呼吸直接甲醇燃料电池(ABDMFC)性能的影响
IF 2.2 4区 化学 Q2 Engineering Pub Date : 2024-09-21 DOI: 10.1007/s11696-024-03691-0
Ramesh Manupati, G. Naga Srinivasulu, Gundalabhagavan Amarnath

The use of renewable energy is becoming common due to increased power demand, fluctuating oil prices, and environmental concerns. Air breathing direct methanol fuel cells (ABDMFCs) offer a promising alternative for low-power and portable applications due to their quick recharging, high efficiency, long lifespan, low fuel cost, reduced pollution, and quiet operation. This paper reports on three stages of experimental research on ABDMFCs. In the first stage, we examined the influence of cathode current collector design on the performance of conventional ABDMFC with a single serpentine (1-S) graphite flow field design at anode, and changed methanol concentrations and the methanol flow rates, achieving a power density of 6.8 mW/cm2. The second stage involved adding NaOH (liquid flowing electrolyte—FE) to the methanol fuel, which increased the power density to 7.5 mW/cm2 and reduced methanol crossover. In the third stage, introducing a liquid electrolyte (LE) layer between two membrane electrode assemblies (MEAs) further improved the power density to 8.32 mW/cm2, reducing methanol crossover. Compared to conventional ABDMFCs, the addition of NaOH and the LE improved power density by 10.3% and 22.35%, respectively.

由于电力需求增加、油价波动和环境问题,可再生能源的使用正变得越来越普遍。空气呼吸直接甲醇燃料电池(ABDMFCs)充电快、效率高、寿命长、燃料成本低、污染小且运行安静,因此为小功率和便携式应用提供了一种前景广阔的替代能源。本文报告了 ABDMFC 实验研究的三个阶段。在第一阶段,我们研究了阴极集流器设计对阳极采用单蛇形(1-S)石墨流场设计的传统 ABDMFC 性能的影响,并改变了甲醇浓度和甲醇流速,实现了 6.8 mW/cm2 的功率密度。第二阶段是在甲醇燃料中加入 NaOH(液态流动电解质-FE),将功率密度提高到 7.5 mW/cm2,并减少了甲醇交叉。在第三阶段,在两个膜电极组件(MEA)之间引入液态电解质(LE)层,进一步将功率密度提高到 8.32 mW/cm2,并减少了甲醇交叉。与传统 ABDMFC 相比,添加 NaOH 和 LE 可分别将功率密度提高 10.3% 和 22.35%。
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引用次数: 0
Clinical informatics and molecular hybridization of established clinical DPP-4 inhibitors to generate next-level diabetes type 2 drugs 通过临床信息学和分子杂交技术对已上市的临床 DPP-4 抑制剂进行研究,以开发新的 2 型糖尿病药物
IF 2.2 4区 化学 Q2 Engineering Pub Date : 2024-09-20 DOI: 10.1007/s11696-024-03697-8
Lotfi Bourougaa, Mebarka Ouassaf, Bader Y. Alhatlani

Diabetes mellitus, often known as hyperglycemia, is a serious worldwide disease now. In clinical pharmacology, the dipeptidyl peptidase IV (DPP-4) enzyme is important for glucose homeostasis. The clinical DPP-4 blockers are essential oral antidiabetic medications used as alternate treatment following metformin inability as insulinotropic drugs with no inherent risk of hypoglycemia. The objective of this study is to create novel and potent DPP-4 inhibitors by molecular hybridization of eight clinically licensed DPP-4 inhibitors. Molecular hybridization process led to the creation of five novel hybridized DPP-4 inhibitors, which preliminary computational studies suggest may exhibit improved selectivity compared to authorized DPP-4 inhibitors. The pharmacokinetic features of the hybridized inhibitors, including their solubility and potential to pass through biological tissues, were evaluated using Lipinski’s rule of five and other druglikeness filters, indicating favorable properties for reaching the DPP-4 active site. Furthermore, the possible toxicity of suggested inhibitors was investigated using basic toxicity filters and PASS, indicating no immediate red flags regarding their potential toxicity and metabolism. In addition, a mechanism for synthesizing the proposed compounds has been developed via machine learning and artificial intelligence algorithms. At the biomolecular level, using the Gromacs package, molecular dynamics simulations (100 ns) were performed for all the studied systems. Following analyzing the molecular dynamics trajectories and evaluating the dynamic shifts of DPP-4 after its molecular interactions with the designed compounds via dynamic cross-correlation matrix, free energy landscape and MM-PBSA calculations, all data show that the proposed DPP-4 inhibitors create extremely stable complexes when compared to the clinical DPP-4 inhibitor (alogliptin). Finally, the findings of this study might greatly contribute to the development of novel and potent DPP-4 inhibitors and assist in the search for new medications for diabetes type 2.

Graphical abstract

糖尿病通常被称为高血糖症,是目前一种严重的世界性疾病。在临床药理学中,二肽基肽酶 IV(DPP-4)酶对葡萄糖稳态非常重要。临床上,DPP-4 受体阻滞剂是一种重要的口服抗糖尿病药物,可作为二甲双胍之后的替代治疗药物,且无低血糖风险。本研究的目的是通过对 8 种临床许可的 DPP-4 抑制剂进行分子杂交,创造出新型、强效的 DPP-4 抑制剂。分子杂交过程产生了五种新型杂交 DPP-4 抑制剂,初步计算研究表明,与已获批准的 DPP-4 抑制剂相比,这些抑制剂可能会表现出更好的选择性。利用利宾斯基五则和其他药物相似性过滤器评估了杂交抑制剂的药代动力学特征,包括它们的溶解度和通过生物组织的潜力,结果表明这些抑制剂具有到达 DPP-4 活性位点的有利特性。此外,还使用基本毒性过滤器和 PASS 对建议的抑制剂的可能毒性进行了调查,结果表明这些抑制剂在潜在毒性和新陈代谢方面没有立即出现问题。此外,还通过机器学习和人工智能算法开发了合成建议化合物的机制。在生物分子层面,使用 Gromacs 软件包对所有研究系统进行了分子动力学模拟(100 ns)。通过动态交叉相关矩阵、自由能景观和 MM-PBSA 计算,分析了分子动力学轨迹并评估了 DPP-4 与所设计化合物发生分子相互作用后的动态位移,所有数据都表明,与临床 DPP-4 抑制剂(阿格列汀)相比,所提出的 DPP-4 抑制剂能产生极其稳定的复合物。最后,本研究的发现可能会极大地促进新型强效 DPP-4 抑制剂的开发,并有助于寻找治疗 2 型糖尿病的新药物。
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引用次数: 0
Quantum computational analysis of strain induced electronic and thermoelectric properties of H phase and T phase coupled TMDs van der Waal heterostructures 应变诱导 H 相和 T 相耦合 TMD 范德华异质结构的电子和热电特性的量子计算分析
IF 2.2 4区 化学 Q2 Engineering Pub Date : 2024-09-20 DOI: 10.1007/s11696-024-03696-9
Fawad Khan, Shah Haidar Khan, Iftikhar Ahmad, Bin Amin, Nouman Saeed, Muhammad Ilyas

Utilizing stacked monolayers in the form of van der Waals heterostructures is an effective approach for manipulating band gaps and exciton dynamics in potential nano-electronic devices. Our study employed first principle calculations to investigate the structural, electronic, thermoelectric properties of MSSe-PtSSe (M = Mo, W) van der Waals heterostructures. We used different stacking order and find the most stable stacking from their relaxation energies for further confirmation we calculated their binding energies to confirm the stability of the most favorable stacking. These materials are identified as indirect band gap type-I semiconducting heterostructure having type-I band alignment. By applying moderate in-plane tensile and compressional strain, the indirect band nature is retained while switching of band alignment is observed with the application of strain. The thermoelectric properties of these heterostructures were explored using the semi-classical Boltzmann transport theory. The significant Seebeck coefficient observed in these heterostructures provides evidence that these materials are well-suited for thermoelectric devices in unstrained condition. Strain induced thermoelectric response shows enhanced value of power factor with compressional strain in WSSe-PtSSe heterostructure.

在潜在的纳米电子器件中,利用范德华异质结构形式的堆叠单层是操纵带隙和激子动力学的有效方法。我们的研究采用第一性原理计算来研究 MSSe-PtSSe(M = Mo、W)范德华异质结构的结构、电子和热电性能。我们使用了不同的堆叠顺序,并从它们的弛豫能中找到了最稳定的堆叠,为了进一步确认,我们计算了它们的结合能,以确认最有利堆叠的稳定性。这些材料被认定为具有 I 型带排列的间接带隙 I 型半导体异质结构。通过施加适度的面内拉伸和压缩应变,间接带隙的性质得以保留,同时观察到带排列随应变的施加而变化。利用半经典波尔兹曼输运理论探索了这些异质结构的热电特性。在这些异质结构中观察到的显着塞贝克系数证明,这些材料非常适合用于非应变条件下的热电设备。应变诱导热电响应显示,WSSe-PtSSe 异质结构中的功率因数值随压缩应变而增强。
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引用次数: 0
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