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Synthesis of Ca(II), Mg(II), and VO(II) tridentate Schiff Base complexes as potential antitumor candidates: Spectroscopic, antioxidant activity, DFT, and DNA docking studies Ca(II)、Mg(II)和VO(II)三齿希夫碱配合物作为潜在抗肿瘤候选物的合成:光谱、抗氧化活性、DFT和DNA对接研究
IF 5.4 3区 化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR Pub Date : 2026-01-07 DOI: 10.1016/j.inoche.2025.116131
Shimaa M. Abdel-Fatah , Laila H. Abdel-Rahman , Amani A. Abdelghani , Mohamed R. Shehata , Ayman Nafady
In this work, an imine ligand was created by condensing 2-amino-3-hydroxypyridine with o-vanillin. Schiff base complexes of Ca(II), Mg(II), and VO(II) were developed and characterized through IR, TGA, UV/Vis, and 1H NMR procedures in conjunction with elemental (CHN) analysis, mass spectrometry, conductivity, magnetic characteristics, and powder X-ray diffraction (XRD). The octahedral forms of the Ca(II) and Mg(II) are verified by spectrophotometric and magnetic susceptibility examinations. All complexes exhibit outstanding antimicrobial properties against a range of bacterial and fungal species, as demonstrated by biological research. The overall sequence of antimicrobial effectiveness was VO(II) > Mg(II) > Ca(II) > H₂D, with the VO(II) complex displaying the greatest antibacterial potency and the widest inhibition zone towards Gram-negative bacteria. In contrast, antifungal assays towards Aspergillus flavus revealed an activity trend of Ca(II) > Mg(II) > VO(II) > H₂D, with the Ca(II) complex displaying the greatest antifungal potency. Moreover, the synthesized complexes exhibited significant cytotoxic potency towards cancer cell lines, particularly HCT-116, with the Ca(II) complex displaying the highest anticancer activity (IC50 = 5.36)when compared to Vinblastine. In addition, these compounds demonstrated remarkable free radical scavenging potential, highlighting their promising antioxidant properties. Theoretically, the equilibrium geometries of the ligand and its metal complexes were optimized via Density Functional Theory (DFT) simulations. Finally, to clarify the potential binding mechanisms of the developed complexes to the active sites of bacterial and human DNA receptors, molecular docking experiments were conducted.
在这项工作中,亚胺配体是由2-氨基-3-羟基吡啶与邻香兰素缩合而成的。研究了Ca(II)、Mg(II)和VO(II)的希夫碱配合物,并通过IR、TGA、UV/Vis和1H NMR方法,结合元素(CHN)分析、质谱分析、电导率、磁特性和粉末x射线衍射(XRD)进行了表征。用分光光度法和磁化率法证实了Ca(II)和Mg(II)的八面体形式。生物学研究表明,所有复合物对一系列细菌和真菌物种都具有出色的抗菌性能。抑菌效果总体顺序为VO(II) > Mg(II) > Ca(II) > H₂D,其中VO(II)复合物对革兰氏阴性菌抑菌效果最强,抑菌带最宽。对黄曲霉的抑菌活性分析显示Ca(II) > Mg(II) >; VO(II) >; H₂D的活性趋势,其中Ca(II)复合物的抑菌活性最强。此外,合成的复合物对癌细胞表现出显著的细胞毒性,特别是对HCT-116,与长春花碱相比,Ca(II)复合物显示出最高的抗癌活性(IC50 = 5.36)。此外,这些化合物显示出显著的自由基清除潜力,突出了它们的抗氧化性能。理论上,通过密度泛函理论(DFT)模拟优化了配体及其金属配合物的平衡几何形状。最后,为了明确所构建的复合物与细菌和人类DNA受体活性位点的潜在结合机制,进行了分子对接实验。
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引用次数: 0
Ab initio analysis of double perovskite hydrides X2LiVH6 (X = Ca, Sr) for hydrogen storage 双钙钛矿氢化物X2LiVH6 (X = Ca, Sr)储氢的从头算分析
IF 5.4 3区 化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR Pub Date : 2026-01-07 DOI: 10.1016/j.inoche.2026.116136
Noura Al-Zoubi , Hamzah Al-Khalidi , Abdalla Obeidat
This study employs density functional theory (DFT) to investigate the structural and functional properties of the cubic double perovskite hydrides Ca2LiVH6 and Sr2LiVH6 for hydrogen storage applications. The compounds, crystallizing in the cubic structure, are confirmed to be thermodynamically, mechanically, and dynamically stable. Electronic structure calculations reveal semi-metallic behavior with dominant ionic bonding characterized by significant charge transfer. Analysis of the elastic constants confirms a brittle nature and indicates anisotropic mechanical behavior for Ca2LiVH6, in contrast to the isotropic character of Sr2LiVH6. The compounds also exhibit promising optoelectronic properties, including high ultraviolet absorption and a strong dielectric response. Most notably, the calculated hydrogen storage capacities are significant, with Ca2LiVH6 achieving gravimetric and volumetric capacities of 4.20 wt% and 24.8 kg.H2/m3, respectively, while Sr2LiVH6 demonstrates values of 2.53 wt% and 21.7 kg.H2/m3. These comprehensive results confirm the potential of these cubic perovskite hydrides as candidates for solid-state hydrogen storage.
本研究采用密度泛函理论(DFT)研究了Ca2LiVH6和Sr2LiVH6两种立方双钙钛矿氢化物的结构和功能特性。在立方结构中结晶的化合物被证实是热力学、力学和动态稳定的。电子结构计算揭示了以显著电荷转移为特征的离子键为主的半金属行为。弹性常数分析证实了Ca2LiVH6的脆性和各向异性力学行为,与Sr2LiVH6的各向同性力学行为形成对比。这些化合物还表现出很好的光电性能,包括高紫外吸收和强介电响应。最值得注意的是,计算出的储氢容量是显著的,Ca2LiVH6的重量和体积容量分别为4.20%和24.8 kg。Sr2LiVH6分别为2.53 wt%和21.7 kg.H2/m3。这些综合结果证实了这些立方钙钛矿氢化物作为固态储氢材料的潜力。
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引用次数: 0
Self-assembly and distinct guest-binding behaviors of double helicate Ag2L2 and triple helicate Fe2L3 双螺旋Ag2L2和三螺旋Fe2L3的自组装和不同的客体结合行为
IF 5.4 3区 化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR Pub Date : 2026-01-06 DOI: 10.1016/j.inoche.2025.116128
Xin-Yi Pei, Juan-Tong Zhao, Wen-Yuan Wu, Sheng-Huan Xu, Min-Yu Liu, Rong Wan
Two novel metallo-organic helicates were synthesized through the self-assembly in acetonitrile solution by C2-symmetric amine 4,4′-(naphthalene-2,7-diylbis(oxy))dianiline, 2-pyridinecarboxaldehyde, and different metal centers: silver (I) trifluoromethanesulfonate (Ag(OTf)) and iron(II) trifluoromethanesulfonate (Fe(OTf)2) respectively. The helicate architectures were confirmed to be double-stranded Ag2L2 and triple-stranded Fe2L3 by 1H NMR spectroscopy, HRMS technology and XRD structural analysis. Further host-guest interactions between the helicates and a number of guest molecules were investigated through 1H NMR experiments. The interaction patterns not only depend on the charge or geometric configuration of guests, but especially on the distinct architecture feature of the two helices with identical ligand. The double helicate with crossed ligand arrangement exhibited significant binding with sodium tetraphenylborate (NaBPh4), primarily attributed to peripheral C-H···π interactions occurring in multi-sites. In contrast, the triple helicate demonstrated notable host-guest interactions with planar 1-hydroxypyrene, mainly arising from single-site C-H···π interactions via complementary arrangement to central groove surrounded by parallel naphthalene groups. Further quantitative binding stoichiometry revealed that all two helicates formed 1:1 host-guest binding with their respective guests.
以c2对称胺4,4′-(萘-2,7-二基双(氧))二苯胺、2-吡啶甲醛和不同的金属中心:银(I)三氟甲烷磺酸盐(Ag(OTf))和铁(II)三氟甲烷磺酸盐(Fe(OTf)2)为原料,在乙腈溶液中自组装合成了两种新型金属有机螺旋。通过1H NMR谱、HRMS技术和XRD结构分析,证实其螺旋结构为双链Ag2L2和三链Fe2L3。通过1H NMR实验进一步研究了螺旋和一些客体分子之间的主-客体相互作用。相互作用模式不仅取决于客体的电荷或几何构型,而且还取决于具有相同配体的两个螺旋的独特结构特征。具有交叉配体排列的双螺旋结构与四苯基硼酸钠(NaBPh4)具有显著的结合,这主要归因于发生在多位点的外周C-H···π相互作用。相比之下,三螺旋结构与平面1-羟基芘表现出明显的主客体相互作用,主要是通过与平行萘基团包围的中心槽的互补排列产生的单位点C-H···π相互作用。进一步的定量结合化学计量学表明,这两种螺旋都与各自的客体形成了1:1的主客体结合。
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引用次数: 0
Repurposing expired antibiotic gatifloxacin for mild steel protection in sulfuric acid: electrochemical, surface, and quantum chemical studies 过期抗生素加替沙星在硫酸中保护低碳钢的再利用:电化学、表面和量子化学研究
IF 5.4 3区 化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR Pub Date : 2026-01-06 DOI: 10.1016/j.inoche.2025.116124
Amarpreet K. Kalra , Shramila Yadav , Namita Khandpur Johar , Mansi Y. Chaoudhary , Neeta Azad , Meenakshi Gupta
The present work explores the utilization of a perished antibiotic drug, gatifloxacin (GTF), as an inhibiting species for mild steel (MS) exposed to 0.5 M sulfuric acid solution. A combination of weight loss, electrochemical methods, surface analysis, and computational modelling was employed to evaluate its performance. Weight loss measurements revealed a progressive reduction in corrosion rate with increasing inhibitor concentration, accompanied by a corresponding rise in surface coverage and inhibition efficiency, exhibiting optimum performance of 97.2 % at 1100 ppm in the ambient environment. SEM and AFM analysis of MS specimens treated with GTF (1100 ppm) confirmed the formation of a uniform, protective surface film, responsible for the enhanced inhibition. Adsorption of GTF molecules onto the steel surface followed Temkin's isotherm, and thermodynamic and kinetic parameters (Gads0, Hads0,Sads0, Eₐ) indicated mixed adsorption, with chemisorption predominating at lower temperatures. Electrochemical impedance analysis revealed that GTF effectively impedes MS corrosion by developing a stable chemisorbed film, represented by the significant increase in Rct and decreased Cdl values in the presence of GTF. DFT analysis revealed the electronic structure of GTF, including HOMO–LUMO energies, band gap, and Mulliken charge distribution, thereby identifying the active regions responsible for bonding with the Fe surface and validating the hypothesized inhibition mechanism. Molecular dynamics (MD) simulations further supported the experimental findings, showing a highly favorable adsorption energy (−9637.05 kcal mol−1), consistent with the spontaneous and stable adsorption of GTF molecules on the mild steel surface. Taken together, the harmony between experimental observations and computational results underscores the potential of expired gatifloxacin as a potent and environmentally sustainable inhibitor for mitigating the corrosion of mild steel in acidic environments.
本研究探讨了一种失效的抗生素药物加替沙星(GTF)对暴露于0.5 M硫酸溶液中的低碳钢(MS)的抑制作用。采用失重、电化学方法、表面分析和计算建模相结合的方法来评估其性能。减重测量显示,随着缓蚀剂浓度的增加,腐蚀速率逐渐降低,同时表面覆盖率和缓蚀效率也相应增加,在1100 ppm的环境中表现出97.2%的最佳性能。用GTF (1100 ppm)处理的MS样品的SEM和AFM分析证实形成了均匀的保护表面膜,负责增强的抑制作用。GTF分子在钢表面的吸附遵循Temkin等温线,热力学和动力学参数(∆Gads0,∆Hads0,∆Sads0, E - 1)表明混合吸附,在较低温度下以化学吸附为主。电化学阻抗分析表明,GTF通过形成稳定的化学吸附膜有效地阻止了MS腐蚀,表现为GTF存在时Rct值显著增加,Cdl值显著降低。DFT分析揭示了GTF的电子结构,包括HOMO-LUMO能量、带隙和Mulliken电荷分布,从而确定了与Fe表面成键的活性区域,并验证了假设的抑制机制。分子动力学(MD)模拟进一步支持了实验结果,显示了极好的吸附能(- 9637.05 kcal mol - 1),与GTF分子在低碳钢表面的自发稳定吸附一致。综上所述,实验观察和计算结果之间的一致性强调了过期加替沙星作为一种有效的环境可持续抑制剂的潜力,可以减轻酸性环境中低碳钢的腐蚀。
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引用次数: 0
Covalent organic frameworks as sustainable adsorbents and fluorescent sensors for organic pollutants 共价有机框架作为有机污染物的可持续吸附剂和荧光传感器
IF 5.4 3区 化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR Pub Date : 2026-01-06 DOI: 10.1016/j.inoche.2025.116110
Zabiullah Khalil Ahmed Khatik, Pravin Onkar Patil
Covalent organic frameworks (COFs) have emerged as a promising class of porous, crystalline materials with tunable structures and multifunctional properties, making them highly suitable for environmental remediation. This review provides an integrated overview of the fundamental aspects of COFs, including structural design, synthetic strategies, and key physicochemical features that govern their performance as adsorbents and fluorescent sensors. Along with the adsorption mechanisms, structural factors influencing adsorption efficiency, and recent progress in COF-based removal of pesticides are elaborated. In parallel, we explained fluorescence mechanisms, design principles for enhancing sensing performance, and the growing use of COFs for selective and sensitive antibiotic detection. Although several reviews have discussed COF development and general applications, none have jointly emphasized the dual roles of COFs as both adsorbents and fluorescent probes, particularly in the context of pesticide and antibiotic remediation, the two pollutant classes of increasing ecological and health concern. By filling these gaps in current literature, this review is significant because it establishes clear structure-function relationships, summarizes practical design guidelines, and highlights emerging application-oriented advances. This consolidated perspective is intended to guide future material development and accelerate innovation in COF-based extraction and sensing technologies for sustainable environmental monitoring.
共价有机骨架(COFs)是一种具有可调结构和多功能特性的多孔晶体材料,非常适合用于环境修复。本文综述了COFs的基本方面,包括结构设计、合成策略和决定其作为吸附剂和荧光传感器性能的关键物理化学特征。阐述了cof基吸附机理、影响吸附效率的结构因素以及近年来cof基去除农药的研究进展。同时,我们解释了荧光机制,增强传感性能的设计原则,以及COFs在选择性和敏感抗生素检测中的日益广泛使用。虽然有几篇综述讨论了碳纳米管的发展和一般应用,但没有一篇综述共同强调了碳纳米管作为吸附剂和荧光探针的双重作用,特别是在农药和抗生素修复这两类日益引起生态和健康关注的污染物的背景下。通过填补当前文献中的这些空白,本综述具有重要意义,因为它建立了清晰的结构功能关系,总结了实用的设计指南,并突出了新兴的面向应用的进展。这一综合观点旨在指导未来的材料开发,并加速基于cof的提取和传感技术的创新,以实现可持续的环境监测。
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引用次数: 0
Interfacial engineering of BFMO/BTO heterostructured films for enhanced multiferroic and energy storage applications 用于增强多铁性和储能应用的BFMO/BTO异质结构薄膜的界面工程
IF 5.4 3区 化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR Pub Date : 2026-01-06 DOI: 10.1016/j.inoche.2026.116146
Song Yang , Jian-wei Wang , Xun-yong Yang , Ying-zi He , Zuo Li , Ying-fei Yi , Hong Lu , Zu-hong Xiong , Xu Wang
Multiferroic materials exhibit significant potential for next-generation microelectronics and energy storage applications due to their coupled ferroelectric and magnetic properties. Herein, BiFe0.98Mn0.02O3 (BFMO) thin films were deposited on BaTiO3 (BTO)/Pt/Ti/SiO2/Si substrates using sol-gel spin coating, with BTO serving as a buffer layer. X-ray diffraction and scanning electron microscopy revealed well-oriented growth and densified microstructures with reduced grain size in the BiFe0.98Mn0.02O3/BaTiO3 (BFMO/BTO) bilayer. The BFMO/BTO heterostructure exhibited a marginally higher dielectric constant and lower dielectric loss compared to single-layer BTO films, attributed to interfacial polarization and synergistic interactions between layers. Moreover, a notably low leakage current density on the order of 10−6 A/cm2 is observed for the BFMO/BTO films at an applied field of ±300 kV/cm. Furthermore, the BFMO/BTO heterostructure films exhibit remarkably enhanced saturation magnetization of 52 emu/cc and improved maximum polarization of 31.43 μC/cm2 at RT compared to single-layer films. The polarization-electric field (P-E) hysteresis loops indicated slim hysteresis with reduced coercive fields in the BFMO/BTO heterostructure, suggesting improved ferroelectric switching dynamics. In particular, the BFMO/BTO film achieved a remarkable recoverable energy storage density (Wrec) of 9.99 J/cm3 at 450 kV/cm. These findings highlight the critical role of interfacial engineering in optimizing multiferroic and energy storage properties, offering valuable insights for moderate electric field energy storage devices.
多铁性材料由于其铁电和磁性的耦合特性,在下一代微电子和储能应用中表现出巨大的潜力。采用溶胶-凝胶自旋镀膜的方法在BaTiO3 (BTO)/Pt/Ti/SiO2/Si衬底上沉积了BiFe0.98Mn0.02O3 (BFMO)薄膜,BTO作为缓冲层。x射线衍射和扫描电镜显示,BiFe0.98Mn0.02O3/BaTiO3 (BFMO/BTO)双分子层生长取向良好,微观结构致密,晶粒尺寸减小。由于界面极化和层间的协同作用,与单层BTO膜相比,BFMO/BTO异质结构具有略高的介电常数和较低的介电损耗。此外,在±300 kV/cm的电场下,BFMO/BTO薄膜的泄漏电流密度显著降低,约为10−6 a /cm2。此外,与单层膜相比,BFMO/BTO异质结构膜的饱和磁化强度显著提高至52 emu/cc,在RT下最大极化率提高至31.43 μC/cm2。极化电场(P-E)磁滞回线表明,在BFMO/BTO异质结构中,磁滞变细,矫顽力场减小,表明铁电开关动力学得到改善。特别是,BFMO/BTO薄膜在450 kV/cm下实现了9.99 J/cm3的可回收储能密度(Wrec)。这些发现突出了界面工程在优化多铁性和储能性能方面的关键作用,为中等电场储能器件提供了有价值的见解。
{"title":"Interfacial engineering of BFMO/BTO heterostructured films for enhanced multiferroic and energy storage applications","authors":"Song Yang ,&nbsp;Jian-wei Wang ,&nbsp;Xun-yong Yang ,&nbsp;Ying-zi He ,&nbsp;Zuo Li ,&nbsp;Ying-fei Yi ,&nbsp;Hong Lu ,&nbsp;Zu-hong Xiong ,&nbsp;Xu Wang","doi":"10.1016/j.inoche.2026.116146","DOIUrl":"10.1016/j.inoche.2026.116146","url":null,"abstract":"<div><div>Multiferroic materials exhibit significant potential for next-generation microelectronics and energy storage applications due to their coupled ferroelectric and magnetic properties. Herein, BiFe<sub>0.98</sub>Mn<sub>0.02</sub>O<sub>3</sub> (BFMO) thin films were deposited on BaTiO<sub>3</sub> (BTO)/Pt/Ti/SiO<sub>2</sub>/Si substrates using sol-gel spin coating, with BTO serving as a buffer layer. X-ray diffraction and scanning electron microscopy revealed well-oriented growth and densified microstructures with reduced grain size in the BiFe<sub>0.98</sub>Mn<sub>0.02</sub>O<sub>3</sub>/BaTiO<sub>3</sub> (BFMO/BTO) bilayer. The BFMO/BTO heterostructure exhibited a marginally higher dielectric constant and lower dielectric loss compared to single-layer BTO films, attributed to interfacial polarization and synergistic interactions between layers. Moreover, a notably low leakage current density on the order of 10<sup>−6</sup> A/cm<sup>2</sup> is observed for the BFMO/BTO films at an applied field of ±300 kV/cm. Furthermore, the BFMO/BTO heterostructure films exhibit remarkably enhanced saturation magnetization of 52 emu/cc and improved maximum polarization of 31.43 μC/cm<sup>2</sup> at RT compared to single-layer films. The polarization-electric field (<em>P</em>-<em>E</em>) hysteresis loops indicated slim hysteresis with reduced coercive fields in the BFMO/BTO heterostructure, suggesting improved ferroelectric switching dynamics. In particular, the BFMO/BTO film achieved a remarkable recoverable energy storage density (<em>W</em><sub><em>rec</em></sub>) of 9.99 J/cm<sup>3</sup> at 450 kV/cm. These findings highlight the critical role of interfacial engineering in optimizing multiferroic and energy storage properties, offering valuable insights for moderate electric field energy storage devices.</div></div>","PeriodicalId":13609,"journal":{"name":"Inorganic Chemistry Communications","volume":"186 ","pages":"Article 116146"},"PeriodicalIF":5.4,"publicationDate":"2026-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145975698","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
New catalyst for synthesis of cyclic nucleosides: Insights into silyl-Hilbert-Johnson reaction, ADME survey, dynamic simulation and molecular docking studies targeting HCV 合成环核苷的新催化剂:针对HCV的silyl-Hilbert-Johnson反应的见解,ADME调查,动态模拟和分子对接研究
IF 5.4 3区 化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR Pub Date : 2026-01-05 DOI: 10.1016/j.inoche.2025.116127
Ghizlane Lahlalate , Yassine Riadi , Ali Altharawi , Abdellah Zeroual , Taibah Aldakhil , Driss Ouzebla , Abdulmalik S.A. Altamimi , Rachid Hsissou
We report in this paper a low-price catalyst, perchloric acid-doped natural phosphate (PAc@NP), that increases the efficiency of the glycosylation process for the synthesis of cyclic nucleosides using reflux conditions. Most current methods use expensive catalysts as a suitable alternative, which can be achieved by using sustainable development goals to develop antiviral agents against the hepatitis C virus. The PAc@NP catalyst was highly stable and efficient throughout three cycles, delivering product yields in the range of 84 % and 60 %. Molecular docking results demonstrated that compounds 2a, 2b and 2c had higher binding energies −7.2 kcal/mol, −8 kcal/mol, and − 7.7 kcal/mol compared to the reference medicine ribavirin. Hence, ADME analysis verifies the favorable pharmacokinetic properties of the synthesized compounds, which is evidence of their promising activity as new antiviral agents. MD simulations of 100 ns showed the greatest dynamic stability of Complex-2 when interacting with the 2KU0 target protein. Such an outcome predicts Complex-2 as the most prospective lead inhibitor and justifies the promoted approach in this particular case of therapeutic research, emphasizing the HCV-related drug development.
我们在本文中报道了一种低价格的催化剂,高氯酸掺杂的天然磷酸盐(PAc@NP),它提高了使用回流条件合成环核苷的糖基化过程的效率。目前大多数方法使用昂贵的催化剂作为合适的替代方法,这可以通过利用可持续发展目标开发针对丙型肝炎病毒的抗病毒药物来实现。PAc@NP催化剂在三次循环中都非常稳定和高效,产品收率在84%到60%之间。分子对接结果表明,与参比药物利巴韦林相比,化合物2a、2b和2c的结合能分别为- 7.2、- 8和- 7.7 kcal/mol。因此,ADME分析证实了合成的化合物具有良好的药代动力学特性,这证明了它们作为新型抗病毒药物的前景。在100 ns的MD模拟中,复合物-2与2KU0靶蛋白相互作用时的动态稳定性最强。这一结果预示着复合物-2是最有前景的先导抑制剂,并证明了在这一特殊病例的治疗研究中推广的方法是正确的,强调了hcv相关药物的开发。
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引用次数: 0
Facile metal-catalyzed fabrication of 2D fluorescent covalent organic framework for sensing of p-nitrophenol 金属催化制备对硝基苯酚传感的二维荧光共价有机骨架
IF 5.4 3区 化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR Pub Date : 2026-01-03 DOI: 10.1016/j.inoche.2026.116141
Harpreet Kaur , Uday Karanbir Singh , Pushpinder Kaur , Kulvinder Singh , Surinder Kumar Mehta , Richa Rastogi
Covalent organic frameworks (COFs) have attained great attraction from researchers in recent years due to their diverse applications arising from tunable porosity, excellent chemical stability and π-conjugated networks. Imine-linked COFs are typically prepared through Schiff-base condensation reactions, which often involve acidic conditions, high temperatures, low-pressure environments and prolonged reaction times. In this study, we report the catalytic synthesis of an imine-linked COF under mild conditions and reduced reaction time, which functions as a promising fluorescent sensor for the sensitive and selective detection of hazardous organic pollutants in aqueous environments. COF was successfully synthesized via a Schiff-base condensation reaction between 1,3,5-tris(4-aminophenyl) triazine and terephthaldehyde using lead (II) chloride as a Lewis acid catalyst, achieving framework formation within 24 h. The resulting COF exhibited high crystallinity and a well-ordered porous structure, as confirmed by FTIR spectroscopy, powder X-ray diffraction, high-resolution transmission electron microscopy and Brunauer–Emmett–Teller surface area analysis. The synthesized COF exhibited excellent selectivity and sensitivity towards the detection of p-nitrophenol (PNP) in water, achieving a low detection limit of 2.778 μM. The fluorescence quenching behavior was attributed to a photoinduced electron transfer (PET) mechanism. Furthermore, the practical applicability of the sensor was also evaluated for different environmental water samples. This work highlights the role of an imine-linked Covalent Organic Framework as an efficient fluorescence-based sensor for monitoring environmental pollutants.
近年来,共价有机骨架(COFs)因其孔隙度可调、化学稳定性好、π共轭网络等特点而得到了广泛的应用。亚胺连接的COFs通常通过席夫碱缩合反应制备,该反应通常涉及酸性条件、高温、低压环境和较长的反应时间。在这项研究中,我们报道了在温和的条件下催化合成亚胺连接的COF,缩短了反应时间,作为一种有前途的荧光传感器,用于敏感和选择性地检测水环境中的有害有机污染物。以氯化铅(II)为催化剂,以1,3,5-三(4-氨基苯基)三嗪和对苯二醛为原料,通过席夫碱缩合反应成功合成了COF,并在24 h内形成了骨架。FTIR光谱、粉末x射线衍射、高分辨率透射电子显微镜和Brunauer-Emmett-Teller表面积分析证实了COF结晶度高、多孔结构有序。合成的COF对水中对硝基酚(PNP)的检测具有良好的选择性和灵敏度,检测限低至2.778 μM。荧光猝灭行为归因于光致电子转移(PET)机制。此外,还对传感器在不同环境水样中的实际适用性进行了评价。这项工作强调了亚胺连接的共价有机框架作为监测环境污染物的高效荧光传感器的作用。
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引用次数: 0
Effect of Cu and Fe Co-doped ZnS nanoparticles for the efficient antibacterial and photocatalytic applications Cu和Fe共掺杂ZnS纳米粒子对高效抗菌和光催化应用的影响
IF 5.4 3区 化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR Pub Date : 2026-01-03 DOI: 10.1016/j.inoche.2025.116097
R. Hema Chandrika , S. Stella Mary , A.R. Pavithraa , K. Jothivenkatachalam , Mahalakshmi Ramar
Zinc Sulphide (ZnS) exhibits a wide range of semiconductor properties that can be fine-tuned for optoelectronic purposes, rendering it highly suitable for a variety of applications. However, the wide bandgap of ZnS (3.54–3.91 eV) constrains the light harvesting efficiency, which limits the use of ZnS in photocatalytic applications. Here, we propose a strategy involving dual doping of transition metals, particularly iron and copper on the ZnS surface to enhance the photodegradation efficiency of ZnS. Nanoparticles (NPs) of pure ZnS, Copper doped ZnS (Cu: ZnS), and dual doped ZnS (Cu: Fe: ZnS), were fabricated using 2-Mercaptoethanol (2-ME), by a comprehensible chemical coprecipitation method and characterized prudently by various analytical tools. The structural and morphological features of the prepared nanoparticles were investigated by XRD and SEM. The optical properties were determined using UV- Visible studies, in which Cu: ZnS and Cu: Fe: ZnS nanoparticles showed a drop in the bandgap energy of about 0.78 eV and 0.62 eV respectively, with respect to pure ZnS NPs. The functional properties were observed using FTIR, revealing the functional groups present in the prepared nanoparticles. The results of Raman studies were in close agreement with the XRD results and the Zeta potential analysis described the stability of the prepared ZnS NPs. BET studies exhibited higher surface area around 80.5430 m2/g and 133.3186 m2/g for Cu: ZnS and Cu: Fe: ZnS NPs respectively. Photoluminescence analysis showed blue emission for pure ZnS whereas decrease in intensity for blue as well as blue-green, and green emissions were noticed for both Cu: ZnS and Cu: Fe: ZnS. The synthesized nanoparticles were tested against bacterial activity using agar disc diffusion method which revealed the better antibacterial property in both the doped ZnS NPs. Eventually, the photocatalysts were subjected to the photodegradation of Rhodamine 6G (Rh6G) under visible light, in which Cu: Fe: ZnS NPs showed the higher degradation efficiency of about 83.70 %. EIS was employed to elucidate the relationship between photocatalytic efficiency and charge carrier recombination behaviour.
硫化锌(ZnS)表现出广泛的半导体特性,可以为光电目的进行微调,使其非常适合各种应用。然而,ZnS的宽禁带(3.54 ~ 3.91 eV)限制了其光收集效率,限制了ZnS在光催化应用中的应用。本文提出了一种在ZnS表面掺杂过渡金属,特别是铁和铜的策略,以提高ZnS的光降解效率。用2-巯基乙醇(2-ME)制备了纯ZnS、铜掺杂ZnS (Cu: ZnS)和双掺杂ZnS (Cu: Fe: ZnS)纳米粒子(NPs),并采用易懂的化学共沉淀法对其进行了表征。采用XRD和SEM对制备的纳米颗粒的结构和形貌进行了表征。紫外可见光谱研究表明,Cu: ZnS和Cu: Fe: ZnS纳米粒子的带隙能比纯ZnS纳米粒子分别下降了0.78 eV和0.62 eV。利用红外光谱(FTIR)观察了纳米颗粒的功能性质,揭示了纳米颗粒中存在的官能团。Raman研究结果与XRD结果吻合较好,Zeta电位分析描述了制备的ZnS NPs的稳定性。BET研究表明,Cu: ZnS和Cu: Fe: ZnS NPs的比表面积分别为80.5430 m2/g和133.3186 m2/g。光致发光分析表明,纯ZnS的光致发光呈蓝色,而Cu: ZnS和Cu: Fe: ZnS的光致发光呈蓝色和蓝绿色,Cu: ZnS和Cu: Fe: ZnS的光致发光呈绿色。采用琼脂盘扩散法对合成的纳米粒子进行了细菌活性测试,结果表明,两种掺杂的ZnS纳米粒子都具有较好的抗菌性能。最后,光催化剂在可见光下对罗丹明6G (Rh6G)进行了光降解,其中Cu: Fe: ZnS NPs的降解效率较高,约为83.70%。利用EIS分析了光催化效率与载流子复合行为之间的关系。
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引用次数: 0
Red emitting Eu3+ doped Ba2La4Zn2O10 phosphors with high thermal stability for forensic and photoluminescent applications 红发Eu3+掺杂Ba2La4Zn2O10荧光粉具有高热稳定性,用于法医和光致发光应用
IF 5.4 3区 化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR Pub Date : 2026-01-03 DOI: 10.1016/j.inoche.2026.116144
B.R. Radha Krushna , D. Kavyashree , S. Priyanka Chakradhar , S.C. Sharma , R. Jagan mohan , G.R. Revannasiddappa , Swati Mishra , K. Manjunatha , Sheng Yun Wu , Shih-Lung Yu , Hsin-Hao Chiu , Sambasivam Sangaraju , Mohd Shkir , H. Nagabhushana
A series of undoped and 1–9 mol% Eu3+ doped Ba2La4Zn2O10 phosphor are synthesized via solution combustion route utilizing Gaseteria brachyphylla (G. brachyphylla) gel as fuel. The optimized phosphor is explored for its potential in optical thermometry and latent fingerprints (LFPs) visualization applications. Under 394 nm excitation, Eu3+ doped Ba2La4Zn2O10 phosphors exhibited strong red emission associated with 5D0→FJ transitions. The calculated Commission Internationale de l'Éclairage (CIE) coordinates (x = 0.6335, y = 0.3656) confirmed that the emitted light lies in the red spectral region, with an exceptional color purity (CP) of ∼87.05 % with correlated color temperature (CCT) of 1876 K. Judd-Ofelt (J-O) parameters (Ω2, Ω4) and other radiative properties are analyzed through photoluminescence (PL) emission spectra to gain insights into the luminescent behavior of Ba2La4Zn2O10:Eu3+ phosphors. The temperature-dependent emission study demonstrated that the luminescence intensity retained 88.57 % of its initial value at 420 K, with a high activation energy (Ea) of about 0.24 eV, highlighting the material's excellent thermal stability. The maximum relative sensitivity (Sr ) of the Ba2La4Zn2O10:5Eu3+ phosphor is determined to be 2.46 % K−1 at 300 K. Furthermore, bright, clear red-emitting fingerprint images are developed using the powder-dusting method on multiple surfaces, including magazine paper, painted wood, and glass. These images exhibited excellent clarity, revealing well-defined Level I–III ridge features under 365 nm UV light. These results suggest that Ba2La4Zn2O10:5Eu3+ phosphors hold strong potential for display technologies and LFPs visualization applications.
以短叶芝(G. brachyphylla)凝胶为燃料,采用溶液燃烧法合成了一系列未掺杂和1-9 mol% Eu3+掺杂的Ba2La4Zn2O10荧光粉。探索了优化后的荧光粉在光学测温和潜在指纹显示方面的应用潜力。在394 nm激发下,Eu3+掺杂的Ba2La4Zn2O10荧光粉表现出与5D0→FJ跃迁相关的强红色发射。计算的国际委员会Éclairage (CIE)坐标(x = 0.6335, y = 0.3656)证实发射的光位于红色光谱区域,具有特殊的色纯度(CP)为~ 87.05%,相关色温(CCT)为1876 K。通过光致发光(PL)发射光谱分析Judd-Ofelt (J-O)参数(Ω2, Ω4)和其他辐射特性,深入了解Ba2La4Zn2O10:Eu3+荧光粉的发光行为。温度依赖性发射研究表明,在420 K时,材料的发光强度保持在初始值的88.57%,活化能(Ea)约为0.24 eV,表明材料具有良好的热稳定性。测定了Ba2La4Zn2O10:5Eu3+荧光粉在300 K时的最大相对灵敏度Sr为2.46% K−1。此外,使用粉末喷涂方法在多种表面(包括杂志纸、彩绘木材和玻璃)上开发出明亮、清晰的红色指纹图像。这些图像显示了出色的清晰度,在365 nm紫外光下显示了明确的I-III级山脊特征。这些结果表明,Ba2La4Zn2O10:5Eu3+荧光粉在显示技术和lfp可视化应用方面具有很强的潜力。
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引用次数: 0
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Inorganic Chemistry Communications
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