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A Large Stokes Shift Reaction-Based Colorimetric and Ratiometric Fluorescent Probe for Hg2+ Detection and its Applications in Real Sample and Smartphone Device. 基于大Stokes位移反应的Hg2+比色比比荧光探针及其在实际样品和智能手机设备中的应用
IF 3.1 4区 化学 Q2 BIOCHEMICAL RESEARCH METHODS Pub Date : 2025-12-15 DOI: 10.1007/s10895-025-04658-4
Sheng Li, Dongjian Zhu, Yufei Zhang, Panhui Wei, Tong Chen, Aishan Ren

Based on Hg2+-triggered deselenation-hydrolysis self-immolative reaction, a novel colorimetric and ratiometric fluorescent probe L-1 for Hg2+ detection was fabricated. L-1 had maximum absorption and fluorescence emission peaks at 496 nm and 648 nm respectively. Upon reaction with Hg2+, these peaks underwent a marked blue shift to 386 nm and 528 nm respectively. Concurrently, the solution colors of L-1 displayed a color transition: from pink to colorless under natural light, and from red to green under a 365 nm UV lamp. Notably, L-1 enabled colorimetric and ratiometric detection of Hg2+ via the fluorescence intensity ratio (F528 nm/F648 nm), featuring a large Stokes shift (152 nm), rapid response (6 min), favorable sensitivity (LOD = 0.4 µM), and excellent selectivity against other coexisting metal ions. Furthermore, L-1 was successfully employed for detecting Hg2+ in real water samples, such as river water, tap water and drinking water. Most importantly, by integrating the concentration-dependent color gradient of Hg2+ with a smartphone application for red-green-blue (RGB) analysis, we established an instrument-free platform for rapid on-site Hg2+ detection.

基于Hg2+引发的脱硒水解自烧反应,制备了一种新型比色比比荧光探针L-1。L-1的最大吸收峰和荧光发射峰分别在496 nm和648 nm处。与Hg2+反应后,这些峰分别发生了明显的蓝移至386 nm和528 nm。同时,L-1的溶液颜色呈现颜色过渡:在自然光下由粉红色到无色,在365 nm紫外灯下由红色到绿色。值得注意的是,L-1可以通过荧光强度比(F528 nm/F648 nm)对Hg2+进行比色和比色检测,具有Stokes位移大(152 nm)、响应速度快(6 min)、灵敏度高(LOD = 0.4µM)、对其他共存金属离子有很好的选择性等特点。此外,L-1成功地用于检测实际水样中的Hg2+,如河水、自来水和饮用水。最重要的是,通过将Hg2+的浓度依赖性颜色梯度与智能手机应用程序红绿蓝(RGB)分析相结合,我们建立了一个无需仪器的快速现场Hg2+检测平台。
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引用次数: 0
NiCl2@g-C3N4-based Label-free Dual-mode Sensing Platform for Highly Sensitive and Selective Detection of MicroRNA-183-5p in Serum. NiCl2@g-C3N4-based血清中高灵敏度和选择性检测MicroRNA-183-5p的无标签双模传感平台。
IF 3.1 4区 化学 Q2 BIOCHEMICAL RESEARCH METHODS Pub Date : 2025-12-11 DOI: 10.1007/s10895-025-04639-7
Jinxiong Xue, Jingping Huang, Xue Lin, Wuyuan Pan, Fang Ke

MicroRNA-183-5p is a clinically relevant biomarker, yet its detection is hindered by short sequence length, high homology, and low abundance in complex biological fluids. We report a hydrothermally synthesized nickel chloride-decorated graphitic carbon nitride (NiCl2@g-C3N4) with intrinsic peroxidase-like and fluorescence activities for label-free dual-mode detection. Characterized by multiple spectroscopic and microscopic techniques, the nanocomposite enables quantitative analysis via π-π stacking and van der Waals interactions between the probe and target, eliminating the need for enzymes or fluorescent labels. Under optimal conditions, using the formula LOD = 3Sb/b, the detection limit was calculated as 0.69. This material with broad linear ranges, excellent selectivity, month-long stability, and recovery rates of 97.7-101.6% in spiked serum. This facile and cost-effective platform offers a promising tool for sensitive miRNA quantification in clinical diagnostics.

MicroRNA-183-5p是一种临床相关的生物标志物,但由于其序列长度短、同源性高、在复杂生物体液中的丰度低,阻碍了其检测。我们报道了一种水热合成的氯化镍修饰的石墨氮化碳(NiCl2@g-C3N4),具有固有的过氧化物酶样和荧光活性,可用于无标记双模检测。通过多种光谱和显微技术,纳米复合材料可以通过探针和目标之间的π-π堆叠和范德华相互作用进行定量分析,从而消除了对酶或荧光标记的需要。在最优条件下,用LOD = 3Sb/b的公式计算,检出限为0.69。该材料线性范围宽,选择性好,一个月稳定,加标血清回收率为97.7 ~ 101.6%。这种简便且经济高效的平台为临床诊断中敏感的miRNA定量提供了一种有前途的工具。
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引用次数: 0
Temperature-Dependent Photophysical Analysis of Coumarins 6, 7 and 30 in Alkane Solvents: Role of Solvent Viscosity and Chain Length in Radiative and Non-Radiative Processes. 香豆素6,7和30在烷烃溶剂中的温度依赖性光物理分析:溶剂粘度和链长在辐射和非辐射过程中的作用。
IF 3.1 4区 化学 Q2 BIOCHEMICAL RESEARCH METHODS Pub Date : 2025-12-09 DOI: 10.1007/s10895-025-04608-0
Anil Kumar, C G Renuka

The temperature-dependent photophysical behavior of Coumarins 6 (C6), 7 (C7), and 30 (C30) was systematically investigated in non-polar alkane solvents (n-heptane, cyclohexane and n-hexadecane) across 303-343 K. Using steady-state absorption and photoluminescence together with time-resolved fluorescence (TCSPC), we quantified emission maxima shifts, quantum yields (Φ), fluorescence lifetimes (τ) and derived first-order rate constants (kf, knr) with propagated uncertainties. Small blue shifts in absorption and emission with heating indicate reduced solute-solvent stabilization. C6 in n-hexadecane showed increased radiative contribution at higher temperature, C7 exhibited high thermal robustness with minimal knr activation, and C30 was most sensitive to thermal activation in cyclohexane. Arrhenius analysis of lnknr versus 1/T yields activation energies in the range 0.3-5.7 kJ·mol⁻¹ (reported with standard errors). All Φ values were corrected for temperature-dependent refractive index (n(T)) and Förster-Hoffmann analysis lnknr vs. ln(η/T) confirms viscosity as a primary control parameter. These quantitative results clarify how solvent viscosity and molecular structure modulate LE-ICT balance and inform the design of thermally stable coumarin fluorophores for sensing and optoelectronic applications.

系统研究了香豆素6 (C6)、7 (C7)和30 (C30)在非极性烷烃溶剂(正庚烷、环己烷和正十六烷)中温度依赖性的光物理行为,温度范围为303-343 K。利用稳态吸收和光致发光以及时间分辨荧光(TCSPC),我们量化了发射最大位移、量子产率(Φ)、荧光寿命(τ)以及具有传播不确定性的一阶速率常数(kf, knr)。随着加热,吸收和发射的小蓝移表明溶质-溶剂稳定性降低。正十六烷中的C6在较高温度下的辐射贡献增加,C7在最小的knr活化下表现出较高的热稳健性,C30对环己烷中的热活化最敏感。lnknr对1/T的阿伦尼乌斯分析得出活化能在0.3-5.7 kJ·mol⁻(有标准误差)。所有Φ值都校正了温度相关折射率(n(T)), Förster-Hoffmann分析lnknr vs. ln(η/T)证实粘度是主要控制参数。这些定量结果阐明了溶剂粘度和分子结构如何调节LE-ICT平衡,并为用于传感和光电子应用的热稳定香豆素荧光团的设计提供了信息。
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引用次数: 0
Fluorescence Properties of (E)-4-((2-fluorobenzylidene) amino) Benzenesulfonamide: Synthesis, Spectroscopic, Cyclic Voltammetry, Antibacterial, and Molecular Docking Studies. (E)-4-((2-氟苄基)氨基)苯磺酰胺的荧光性质:合成、光谱、循环伏安法、抗菌和分子对接研究。
IF 3.1 4区 化学 Q2 BIOCHEMICAL RESEARCH METHODS Pub Date : 2025-12-09 DOI: 10.1007/s10895-025-04651-x
K P Lisha, Sami A Al-Hussain, Natarajan Elangovan, Sobhi M Gomha, S Sowrirajan, Magdi E A Zaki, Elyor Berdimurodov
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引用次数: 0
Photocatalytic Degradation of Synozol Navy Blue Dye Using Ni-Ag Co-doped ZnO: Optimization, Mechanistic, Scavenging and Kinetics Studies. Ni-Ag共掺杂ZnO光催化降解Synozol海军蓝染料:优化、机理、清除和动力学研究
IF 3.1 4区 化学 Q2 BIOCHEMICAL RESEARCH METHODS Pub Date : 2025-12-06 DOI: 10.1007/s10895-025-04652-w
Zahid Mehmood, Muhammad Alamzeb, Tahseen Ghous, Sidra Rashid, Zulfiqar Ali, Muhammad Haseeb, Sabah Ansar, William N Setzer

Synozol Navy Blue poses severe ecological risks, necessitating advanced treatment approaches. Ni-Ag co-doped ZnO (Ni-Ag@ZnO) catalyst was synthesized via the sol-gel method and characterized using XRD, SEM-EDX, BET, UV-Vis, PL, and XPS. In contrast to previous research primarily focused on simple model dyes, this study demonstrates the effective degradation of Synozol Navy Blue, a highly resistant azo dye, utilizing Ni-Ag co-doped ZnO under visible light. Comprehensive characterization, including XPS analysis, offered valuable insights into the oxidation states and successful incorporation of Ni and Ag. Furthermore, scavenger studies, mineralization tests, and pH-dependent performance evaluations elucidated the mechanistic pathways and conditions that optimize photocatalytic activity. Ni-Ag doping reduced crystallite size from 35.4 to 29 nm and increased surface area from 1.89 to 2.54 m²/g, while narrowing the band gap from 3.42 to 3.28 eV. Photoluminescence confirmed reduced electron-hole recombination. Under optimized conditions of 75 mg/L dye concentration, 0.03 g/50 mL catalyst dosage, pH 2-, and 50-min contact time 10% Ni-Ag@ZnO doping ratio achieved 81% degradation efficiency under solar light irradiation, significantly outperforming pure ZnO. The process followed pseudo-first-order kinetics (k = 2 × 10⁻² min⁻¹) and attained 80% mineralization (TOC removal) in 60 min. Scavenging tests identified hydroxyl and superoxide radicals as the dominant reactive species, with IPA and BQ enhancing charge separation. These results establish 10% Ni-Ag@ZnO as a promising eco-friendly photocatalyst for wastewater remediation.

Synozol Navy Blue具有严重的生态风险,需要先进的治疗方法。采用溶胶-凝胶法制备了Ni-Ag共掺杂ZnO (Ni-Ag@ZnO)催化剂,并用XRD、SEM-EDX、BET、UV-Vis、PL和XPS对催化剂进行了表征。与以往的研究主要集中在简单的模型染料不同,本研究证明了在可见光下利用Ni-Ag共掺杂ZnO有效降解高抗性偶氮染料Synozol Navy Blue。综合表征,包括XPS分析,为Ni和Ag的氧化态和成功结合提供了有价值的见解。此外,清除剂研究、矿化测试和ph依赖性性能评估阐明了优化光催化活性的机制途径和条件。Ni-Ag掺杂使晶体尺寸从35.4 nm减小到29 nm,比表面积从1.89 m²/g增加到2.54 m²/g,带隙从3.42 eV缩小到3.28 eV。光致发光证实了还原电子-空穴复合。在染料浓度为75 mg/L、催化剂用量为0.03 g/50 mL、pH为2-、接触时间为50 min、掺杂率为10% Ni-Ag@ZnO的优化条件下,在太阳光照射下降解效率达到81%,明显优于纯ZnO。这个过程遵循准一级动力学(k = 2 × 10⁻²min⁻¹),并在60分钟内达到80%的矿化(TOC去除)。清除实验发现羟基和超氧自由基是主要的活性自由基,IPA和BQ促进电荷分离。这些结果表明,10% Ni-Ag@ZnO是一种很有前途的生态友好型光催化剂。
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引用次数: 0
A New Rapid Method for Detecting Trace Nitrite Using Ultrasound Assistance. 超声辅助快速检测痕量亚硝酸盐的新方法。
IF 3.1 4区 化学 Q2 BIOCHEMICAL RESEARCH METHODS Pub Date : 2025-12-06 DOI: 10.1007/s10895-025-04649-5
Fuhua Jiang, Kaiyi Zhang

Trace-level nitrite detection is essential for environmental monitoring. We have developed a rapid, reagent-minimal method for the detection of trace amounts of nitrite. Our study focused on the spectral characteristics of the fluorescent probe 6-amino-1,3-naphthalenedisulfonic acid (ANDSA). We identified the fluorescence intensity at excitation and emission wavelengths of 278 nm and 465 nm, respectively, as the key indicator of nitrite quantification. This method, utilizing a 278 nm excitation wavelength, achieves high sensitivity for trace levels of nitrite. The incorporation of ultrasound assistance has reduced the detection time to 12 min. Through method optimization, only two reagents, sulfuric acid and potassium bromide, are required to form the ANDSA solution for sensitive nitrite detection. Nitrite addition reduces the fluorescence emission peak of ANDSA. In the nitrite concentration range of 0 to 3.2 µM, a strong exponential relationship exists between ANDSA's fluorescence response and nitrite concentration, conforming to the equation F0/F = 0.94183 × e^(0.8766 C). The proposed method yields reliable results, with relative standard deviations ranging from 0.4% to 2.5% and recovery rates between 89.87% and 101.97% for real water samples. This method provides a highly sensitive solution for nitrite monitoring.

痕量亚硝酸盐检测是环境监测的重要手段。我们开发了一种快速,试剂最少的方法来检测痕量亚硝酸盐。本文研究了荧光探针6-氨基-1,3-萘二磺酸(ANDSA)的光谱特性。我们确定激发波长278 nm和发射波长465 nm处的荧光强度分别是亚硝酸盐定量的关键指标。该方法利用278 nm激发波长,对痕量亚硝酸盐具有很高的灵敏度。超声辅助的结合将检测时间缩短至12分钟。通过方法优化,只需硫酸和溴化钾两种试剂即可形成灵敏亚硝酸盐检测的ANDSA溶液。亚硝酸盐的加入降低了ANDSA的荧光发射峰。在亚硝酸盐浓度0 ~ 3.2µM范围内,ANDSA的荧光响应与亚硝酸盐浓度呈较强的指数关系,符合公式F0/F = 0.94183 × e^(0.8766 C)。结果可靠,相对标准偏差在0.4% ~ 2.5%之间,回收率在89.87% ~ 101.97%之间。该方法为亚硝酸盐监测提供了高灵敏度的解决方案。
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引用次数: 0
Naked Eye Meets Nucleic Acids: A Review on Dyes for Isothermal Amplification Methods for Detection of Meat Adulteration. 肉眼与核酸相遇:用于肉类掺假检测的等温扩增染料方法综述。
IF 3.1 4区 化学 Q2 BIOCHEMICAL RESEARCH METHODS Pub Date : 2025-12-06 DOI: 10.1007/s10895-025-04647-7
Ranjita Chatterjee, Sourabh Sulabh

Meat adulteration poses significant challenges to public health and consumer trust, necessitating the development of effective detection methods. Isothermal nucleic acid amplification (NAA) techniques, such as loop-mediated isothermal amplification (LAMP) and polymerase spiral reaction (PSR), have emerged as rapid and cost-effective alternatives to conventional polymerase chain reaction (PCR). These techniques simplify infrastructure requirements and can enable naked-eye detection (NED) through visible color changes with specific dyes. This study highlights the potential and suitability of various dyes for the NED of IA-based meat adulteration detection. Intercalating dyes, such as SYBR Green I, bind to the amplified DNA and emit fluorescence. pH-sensitive dyes, including phenol red, neutral red, and xylenol orange, change color with pH shifts during amplification. Triphenylmethane dyes, such as crystal violet and malachite green, directly interact with DNA, showing no pH dependence. Intercalating dyes, such as SYBR Green I, achieve superior sensitivity, often reaching 10 fg of target DNA. Conversely, other dyes like Hydroxynaphthol blue and other pH-sensitive and pH-independent dyes provide slightly lesser sensitivity, typically ranging from 100 fg to 1 pg. Dye-based NED combined with IA offers advantages such as rapid results, high sensitivity and specificity, suitability for field testing, and potential integration into lab-on-chip systems. However, further research is required to optimize dye formulations, develop multiplex assays, enhance sample preparation for complex food matrices, and investigate novel isothermal methods and primer designs. Accurate standardization and validation of these techniques are crucial for their widespread adoption to ensure food safety and consumer trust in the meat industry.

肉类掺假对公众健康和消费者信任构成重大挑战,需要开发有效的检测方法。等温核酸扩增(NAA)技术,如环介导的等温扩增(LAMP)和聚合酶螺旋反应(PSR),已经成为传统聚合酶链反应(PCR)的快速和经济的替代品。这些技术简化了基础设施要求,并且可以通过特定染料的可见颜色变化实现裸眼检测(NED)。本研究强调了各种染料在基于ia的肉类掺假检测中的潜力和适用性。插层染料,如SYBR Green I,与扩增的DNA结合并发出荧光。pH敏感染料,包括酚红、中性红和二甲酚橙,在放大过程中随着pH值的变化而改变颜色。三苯基甲烷染料,如结晶紫和孔雀石绿,直接与DNA相互作用,没有pH依赖性。插入染料,如SYBR Green I,具有优异的灵敏度,通常达到10 fg的目标DNA。相反,其他染料如羟基酚蓝和其他ph敏感和ph无关染料的灵敏度略低,通常在100 fg到1 pg之间。染料基NED与IA结合具有快速结果、高灵敏度和特异性、适合现场测试以及潜在集成到芯片实验室系统等优点。然而,需要进一步的研究来优化染料配方,开发多种检测方法,加强对复杂食品基质的样品制备,研究新的等温方法和引物设计。这些技术的准确标准化和验证对于它们的广泛采用至关重要,以确保食品安全和消费者对肉类行业的信任。
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引用次数: 0
High-Efficient Synthesis of Fluorescent Ketazine Derivatives Using Nickel Phosphate Heterogeneous Catalyst. 磷酸镍非均相催化剂高效合成荧光酮嗪衍生物。
IF 3.1 4区 化学 Q2 BIOCHEMICAL RESEARCH METHODS Pub Date : 2025-12-06 DOI: 10.1007/s10895-025-04593-4
Nassima Medjahed, Zahira Kibou, Amina Berrichi, Ridha Hassaine, Chewki Ziani-Cherif, Redouane Bachir, Noureddine Choukchou-Braham

In this study, we report a novel and practical tandem approach for synthesizing symmetric ketazines derived from the reaction of hydrazine hydrate and Acetophenone using nickel phosphate (NiP) as a heterogeneous nano-catalyst for the first time. The catalyst underwent comprehensive characterization using several techniques such as Fourier Transform Infrared Spectroscopy (FTIR), Raman Spectroscopy, Ultraviolet-visible Spectroscopy (UV-Vis), Scanning Electron Microscopy (SEM), Energy Dispersive X-ray Analysis (EDS), X-ray diffraction (XRD), and N2 adsorption-desorption isotherm using BET and BJH methods to define their structure and properties. The results demonstrate that the catalyst exhibited a high surface area of 266.10 m2/g and a heterogeneous nano- structure with high stability and reusability. The synthesized ketazines were analysed using Infrared Spectroscopy (IR) and Nuclear Magnetic Resonance (NMR) spectroscopy. Additionally, the fluorescence properties of the ketazines were tested under various conditions, such as different concentrations and solvents. Also, the same molecules were used in the detection of Fe2+ and Pb2+ ions in water. Notably, significant alterations in the fluorescence properties were observed.

在这项研究中,我们首次报道了一种新颖实用的串联方法,以磷酸镍(NiP)作为非均相纳米催化剂,由水合肼和苯乙酮反应合成对称氯他嗪。采用傅里叶变换红外光谱(FTIR)、拉曼光谱(Raman)、紫外可见光谱(UV-Vis)、扫描电子显微镜(SEM)、能量色散x射线分析(EDS)、x射线衍射(XRD)和N2吸附-脱附等温线(BET和BJH方法)等技术对催化剂进行了全面表征,以确定其结构和性能。结果表明,该催化剂具有266.10 m2/g的高比表面积和高稳定性、可重复使用的非均相纳米结构。采用红外光谱(IR)和核磁共振光谱(NMR)对合成的氯他嗪类化合物进行了分析。此外,还测试了氯胺酮在不同浓度和溶剂等条件下的荧光特性。同样的分子也被用于水中Fe2+和Pb2+离子的检测。值得注意的是,观察到荧光性质的显著变化。
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引用次数: 0
Transition-Metal Doped Armchair Hexagonal SiC Quantum Dots: Insights into Stability, Electronic Structure, and Optoelectronic Properties from First-Principles Calculations. 过渡金属掺杂扶手六方SiC量子点:从第一性原理计算中对稳定性,电子结构和光电子特性的见解。
IF 3.1 4区 化学 Q2 BIOCHEMICAL RESEARCH METHODS Pub Date : 2025-12-06 DOI: 10.1007/s10895-025-04642-y
Nahed H Teleb, Mohamed Abdel Rafea, Mahmoud A S Sakr, Ghada M Abdelrazek, Omar H Abd-Elkader, Mohamed I Attia, Hazem Abdelsalam, Qinfang Zhang

The rational design of stable, earth-abundant quantum dots with tuneable electronic and optical properties is crucial for advancing sustainable optoelectronic and photocatalytic technologies. In this work, density functional theory (DFT) is employed to investigate pristine and 3d transition-metal (TM)-doped armchair hexagonal silicon carbide quantum dots (AH-SiC-QDs, Si₅₇C₅₇H₃₀). Structural analysis reveals that pristine AH-SiC-QDs exhibit high stability (5.612 eV), surpassing previously reported SiC- and AlN-based QDs. Upon TM incorporation, stability remains robust, with Ni-doping providing the strongest binding and Sc-doping the weakest. Electronic structure calculations show significant dopant-induced modifications in HOMO-LUMO distributions and bandgaps, where Ti- and Sc-doped systems achieve remarkable bandgap narrowing (1.056 and 0.919 eV), indicating strong hybridization between dopant and host states. Optical absorption studies demonstrate pronounced red-shifts into the visible and near-infrared regions, with Sc- and V-doped systems offering extended light-harvesting potential. Mulliken charge and natural bond orbital (NBO) analyses confirm strong donor-acceptor interactions, orbital rehybridization, and enhanced charge transfer, directly linking dopant chemistry to improved catalytic and optoelectronic behaviour. These findings establish TM-doped AH-SiC-QDs as versatile and highly tuneable platforms for next-generation photocatalysis and energy conversion applications.

合理设计具有可调谐电子和光学特性的稳定、丰富的量子点对于推进可持续光电和光催化技术至关重要。在这项工作中,采用密度泛函理论(DFT)来研究原始和3d过渡金属(TM)掺杂的扶手型六方碳化硅量子点(AH-SiC-QDs, Si₅₇C₅₇H₃₀)。结构分析表明,原始AH-SiC-QDs具有较高的稳定性(5.612 eV),优于先前报道的SiC-和aln -QDs。经TM掺入后,稳定性保持稳定,其中ni掺杂结合最强,sc掺杂最弱。电子结构计算表明,掺杂剂对HOMO-LUMO分布和带隙的影响显著,其中掺杂Ti和sc的系统带隙明显缩小(1.056 eV和0.919 eV),表明掺杂剂和宿主态之间存在强杂化。光学吸收研究表明明显的红移进入可见光和近红外区域,Sc和v掺杂系统提供了扩展的光收集潜力。Mulliken电荷和自然键轨道(NBO)分析证实了强的供体-受体相互作用、轨道再杂化和增强的电荷转移,直接将掺杂剂化学与改善的催化和光电子行为联系起来。这些发现确立了tm掺杂AH-SiC-QDs作为下一代光催化和能量转换应用的通用和高度可调谐平台。
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引用次数: 0
Triazole-Schiff Base Hybrids as Potential Dual Inhibitors of Bcl-2 and EGFR: Synthesis, Characterization, and Computational Insights. 三唑-希夫碱杂化物作为潜在的Bcl-2和EGFR双重抑制剂:合成、表征和计算见解。
IF 3.1 4区 化学 Q2 BIOCHEMICAL RESEARCH METHODS Pub Date : 2025-12-06 DOI: 10.1007/s10895-025-04622-2
Mohamed Enneiymy, Abd Elaziz Rahhou, Younesse Ait Elmachkouri, Ali Hasnaoui, Mohamed Labd Taha, Moulay Youssef Ait Itto, Saad H Alotaibi, Ali Oubella, Reda A Haggam

Cancer remains a major global health challenge, requiring the development of novel therapeutic agents with high efficacy and minimal side effects. In this study, we designed and synthesised a series of hybrid molecules incorporating triazoles, Schiff bases and substituted aromatic motifs, targeting the key oncogenic proteins Bcl-2 and EGFR. The compounds were characterised using spectroscopic techniques and their physicochemical and computational insights were assessed using in silico tools. ADMET showed poor toxicity, Molecular docking studies revealed high binding affinities for both Bcl-2 (docking energies: -6.9 to -7.1 kcal/mol) and EGFR (-9.6 to -10.0 kcal/mol), with compound 5d showing the highest affinity. Molecular dynamics simulations confirmed the stability of the protein-ligand complexes over 200 ns, with RMSD, RMSF, Rg and SASA analyses confirming favourable binding interactions. The compounds showed excellent similarity to drugs, high gastrointestinal absorption and low risk of toxicity. These results suggest that the synthesised hybrids hold great promise as as potential dual-targeted anti-cancer agents warranting further experimental investigation.

癌症仍然是一项重大的全球健康挑战,需要开发高效、副作用最小的新型治疗剂。在本研究中,我们设计并合成了一系列包含三唑、希夫碱和取代芳香基序的杂化分子,靶向关键的致癌蛋白Bcl-2和EGFR。这些化合物使用光谱技术进行了表征,并使用硅工具评估了它们的物理化学和计算见解。分子对接研究显示,与Bcl-2(对接能:-6.9 ~ -7.1 kcal/mol)和EGFR (-9.6 ~ -10.0 kcal/mol)具有较高的结合亲和力,其中化合物5d的亲和力最高。分子动力学模拟证实了蛋白质-配体复合物在200 ns内的稳定性,RMSD、RMSF、Rg和SASA分析证实了良好的结合相互作用。化合物具有良好的药物相似性,高胃肠道吸收和低毒性风险。这些结果表明,合成的杂交种作为潜在的双靶向抗癌药物具有很大的前景,值得进一步的实验研究。
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引用次数: 0
期刊
Journal of Fluorescence
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