Journal of Molecular Structure最新文献_第7页

A bifunctional ligand-derived anionic metal-organic framework with 9-connected Ni3(μ3-OH) SBUs for efficient C2H6/C2H4 separation 具有9-连接Ni3(μ3-OH) SBUs的双功能配体衍生阴离子金属有机骨架，用于C2H6/C2H4的高效分离

IF 4.7 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure

Pub Date : 2026-05-15 Epub Date: 2026-02-01 DOI: 10.1016/j.molstruc.2026.145545

Ping Zhang, Qin-Wen Shi, Wen-Yuan Wu, Jun-Feng Bai

An anionic 3D MOF featuring 9-connected Ni₃(μ₃-OH) secondary building units (SBUs), (Me₂NH₂)₂[Ni₆(OH)₂(Bpdc)₃(4-Ptz)₆]·11H₂O (NJTU-Bai90; NJTU-Bai denotes Nanjing Tech University Bai’s group), was hydrothermally synthesized using the bifunctional ligands bicyclo[1.1.1]pentane-1,3-dicarboxylic acid (H₂Bpdc) and 4-(2H-tetrazol-5-yl)pyridine (4-HPtz). This MOF crystallizes in I-43 m space group and possesses intersecting 3D channels packed by trigonal-pyramidal and tetrahedral cages. Tailored for reversible C₂H₆ adsorption and one-step purification of polymer-grade C₂H₄, NJTU-Bai90 not only has a high BET surface area of 1465.7 m² g⁻¹ but also exhibits excellent stability in aqueous solutions at room temperature for at least one month. NJTU-Bai90 exhibits superior C₂H₆ uptake (97.6 cm³ g⁻¹ at 298 K and 82.5 cm³ g⁻¹ at 308 K, both measured at 1 bar) in comparison with C₂H₄ (85.5 cm³ g⁻¹ at 298 K and 68.4 cm³ g⁻¹ at 308 K, both measured at 1 bar). Remarkable IAST selectivity values (1.51 and 1.56, respectively) are maintained even at elevated temperatures. Furthermore, dynamic breakthrough experiments demonstrate that a C₂H₆/C₂H₄ mixture (1/15, v/v) can be efficiently separated in one step and that polymer-grade C₂H₄ yielding with a productivity of 19.1 mL g⁻¹ at 298 K and 1 bar. The distinct retention times of C₂H₆ and C₂H₄ on NJTU-Bai90-packed separation columns further highlight the material’s great potential for industrial gas separation applications.

以双功能配体双环[1.1.1]戊烷-1,3-二羧酸（H2Bpdc）和4-（2h -四唑-5-基）吡啶（4- hptz）为配体，水热合成了具有9-连接Ni3（μ3-OH）二级构建单元（SBUs）（Me2NH2）2[Ni6(OH)2(Bpdc)3(4- ptz)6]·11H2O （NJTU-Bai90； NJTU-Bai为南京工业大学白的基团）的阴离子三维MOF。该MOF在I-43 m空间群中结晶，并具有由三角-锥体和四面体笼填充的相交三维通道。NJTU-Bai90专为可逆吸附C2H6和一步提纯聚合级C2H4而设计，不仅具有1465.7 m2 g−1的BET表面积，而且在室温下水溶液中具有至少一个月的优异稳定性。NJTU-Bai90对C2H6的吸收（298 K下为97.6 cm3 g−1,308 K下为82.5 cm3 g−1，均为1 bar）优于C2H4 （298 K下为85.5 cm3 g−1,308 K下为68.4 cm3 g−1，均为1 bar）。即使在高温下，IAST的选择性值也保持在1.51和1.56。此外，动态突破实验表明，C2H6/C2H4混合物（1/15,v/v）可以在一步分离中高效分离，在298 K和1 bar条件下，聚合物级C2H4的产率为19.1 mL g−1。C2H6和C2H4在njtu - bai90填料分离柱上的不同保留时间进一步突出了该材料在工业气体分离应用中的巨大潜力。

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引用次数: 0

A novel NLO active 4-bromoanilinium hydrogen malonate single crystal: Experimental and theoretical analysis of structural, spectral, topological and Z-scan properties 一种新型NLO活性4-溴苯胺丙二酸氢单晶：结构、光谱、拓扑和z扫描性质的实验和理论分析

IF 4.7 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure

Pub Date : 2026-05-15 Epub Date: 2026-02-03 DOI: 10.1016/j.molstruc.2026.145564

D. Beryl Jacksy , D. Arul Dhas , I. Hubert Joe , G. Vinitha

The novel organic single crystal 4-Bromoaniline hydrogen malonate (4-BRMAL) was grown using methanol with slow evaporation method. The crystal was analysed using UV–Vis, FT-IR, FT-Raman spectra and single-crystal diffraction. Theoretical calculations were performed using density functional theory (DFT) with the B3LYP/6–31G(d, p) basis set. These studies were aimed to investigate the molecular structure and vibrational frequencies of 4-BRMAL. Natural bond orbital (NBO) and natural charge analysis (NCA) have provided a detailed evaluation of the compound’s stability by confirming the presence of both intra and intermolecular interactions. UV–visible spectroscopy revealed electronic transitions with a lower cut-off wavelength of 263 nm, while fluorescence spectroscopy demonstrated yellow and an orange emission spectra at 591 nm, indicating its potential for NLO applications. TG/DTA showed thermal stability up to 149.80 °C with significant weight loss of 4-BRMAL. Hirshfeld surface analysis and two-dimensional fingerprint plots identified key atomic interactions in the crystal packing. The frontier molecular analysis showed a 4.78 eV energy gap indicating significant charge transfer characteristics. Electron-hole distribution, interatomic interaction (IRI) and atoms in molecule (AIM) analysis revealed strong hydrogen bonding and electron delocalization confirming the compound's favorable electronic structure. Density of states (DOS) analysis further highlighted the potential for non-linear optical (NLO) applications. Theoretical NLO calculations indicated a second-order hyperpolarizability of 561.33

\times

10⁻³⁰ e.s.u, demonstrating 4-BRMAL’s suitability for optoelectronic device applications. Z-scan analysis confirmed that 4-BRMAL is a promising potential candidate for NLO activity with a third-order hyperpolarizability of 6.05 × 10⁻⁶ e.s.u. These analyses suggest that the title compound 4-BRMAL is a promising candidate for optoelectronics and NLO devices.

采用甲醇慢蒸发法制备了新型有机单晶4-溴苯胺丙二酸氢（4-BRMAL）。用紫外可见光谱、红外光谱、拉曼光谱和单晶衍射对晶体进行了分析。理论计算采用密度泛函理论（DFT），采用B3LYP/ 6-31G （d, p）基集。这些研究旨在研究4-BRMAL的分子结构和振动频率。自然键轨道（NBO）和自然电荷分析（NCA）通过确定分子内和分子间相互作用的存在，对化合物的稳定性进行了详细的评价。紫外可见光谱显示其截止波长为263 nm的电子跃迁，而荧光光谱显示其在591 nm处的黄色和橙色发射光谱，表明其具有NLO应用的潜力。TG/DTA显示4-BRMAL的热稳定性高达149.80℃，失重显著。Hirshfeld表面分析和二维指纹图谱确定了晶体填料中关键的原子相互作用。前沿分子分析显示，该材料的能隙为4.78 eV，具有明显的电荷转移特性。电子-空穴分布、原子间相互作用（IRI）和原子在分子（AIM）分析显示，该化合物具有较强的氢键和电子离域，证实了其良好的电子结构。态密度（DOS）分析进一步强调了非线性光学（NLO）应用的潜力。理论NLO计算表明，4-BRMAL的二阶超极化率为561.33 × 10−30 e.s.u，证明了4-BRMAL适合光电器件应用。Z-scan分析证实了4-BRMAL是NLO活性的潜在候选化合物，其三阶超极化率为6.05 × 10−6 e.s.u。这些分析表明标题化合物4-BRMAL是光电子和NLO器件的有希望的候选化合物。

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引用次数: 0

Adamantane-tetrazole hybrid derivatives: Synthesis, crystal structure, molecular docking, molecular dynamics simulations and in vitro evaluation of antibacterial, antifungal, and anti-proliferative activities 金刚烷-四唑杂化衍生物：合成、晶体结构、分子对接、分子动力学模拟以及抗菌、抗真菌和抗增殖活性的体外评价

IF 4.7 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure

Pub Date : 2026-05-15 Epub Date: 2026-02-01 DOI: 10.1016/j.molstruc.2026.145551

Eman T. Warda , Mahmoud B. El-Ashmawy , Mohammed S.M. Abdelbaky , El-Sayed E. Habib , Santiago Garcia-Granda , Annesha Chakraborty , Subbiah Thamotharan , Ali A. El-Emam

A series of adamantane-tetrazole hybrid derivatives was synthesized and their structures were confirmed by ¹H NMR, ¹³C NMR and by X-ray crystallography. The in vitro antimicrobial activities of the synthesized compounds were evaluated against eight Gram-positive and Gram-negative bacteria, and pathogenic fungi. Compound 5b exhibited notable antibacterial activity, particularly against Staphylococcus aureus and Escherichia coli. In addition, optimal anti-proliferative activity was demonstrated by compound 5c, which showed potent inhibitory activity against all tested human cancer cell lines. The crystal structure of the potent compound 5c crystallized in the triclinic system with space group P-1 and is stabilized by a network of C–H···N, C–H···S, and C–H···π interactions. Molecular docking analysis revealed that compound 5c exhibits good binding affinity toward the DHFR and ERα receptors. Compound 5a-c exhibited encouraging physicochemical properties and drug-likeness as potential antibacterial and/or anti-proliferative agents.

合成了一系列金刚烷-四唑杂化衍生物，并通过1H NMR、13C NMR和x射线晶体学对其结构进行了确证。体外对8种革兰氏阳性菌和革兰氏阴性菌及病原菌进行抑菌活性测定。化合物5b对金黄色葡萄球菌和大肠杆菌具有明显的抑菌活性。此外，化合物5c具有较好的抗增殖活性，对所有实验的人癌细胞都有较强的抑制活性。强效化合物5c的晶体结构在具有空间群P-1的三斜体系中结晶，并被C-H··N、C-H··S和C-H··π相互作用网络稳定。分子对接分析表明，化合物5c对DHFR和ERα受体具有良好的结合亲和力。化合物5a-c作为潜在的抗菌和/或抗增殖剂表现出令人鼓舞的理化性质和药物相似性。

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引用次数: 0

Role of inorganic ions in the photocatalytic performance of Cu(I)/Cu(II) metal-organic framework nanosheets 无机离子对Cu(I)/Cu（II）金属有机骨架纳米片光催化性能的影响

IF 4.7 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure

Pub Date : 2026-05-15 Epub Date: 2026-02-10 DOI: 10.1016/j.molstruc.2026.145646

Shixiong Li , Wei Guo , Chuqing Zhang , Xueling Liu , Qiaoping Kong

The field of photocatalysis has long been constrained by two core challenges: insufficient utilization of visible light and low charge-separation efficiency. In this study, a two-dimensional Cu(I)/Cu(II) metal-organic framework (MOF), [Cu₃(L)₂(ClO₄)(H₂O)₄]_n (Cu₃−MOF), was synthesized in-situ using 2-hydroxyisophthalic acid (H₂L) and Cu(ClO₄)₂·6H₂O as precursors. The TEM, AFM, and UV–Vis absorption spectroscopy revealed that the obtained Cu₃−MOF nanosheets (Cu₃−MOF-N), with a particle diameter of approximately 50 nm, exhibit strong visible-light absorption and an estimated band gap of 2.50 eV. Cu₃−MOF-N exhibited superior photocatalytic activity in methylene blue (MB) degradation, with degradation rates 7.34 and 1.63 times higher than those of P25 and UiO-66-NH₂, respectively, ranking it among the most active MOF photocatalysts. Co-existing inorganic ion experiments further indicated that Fe³⁺ and NO₃⁻ could enhance MB degradation by synergistically promoting ·OH generation, whereas Na⁺, K⁺, Ca²⁺, Cl⁻, SO₄^2- and PO₄^3- inhibited the degradation process through various mechanisms.

长期以来，光催化领域一直受到可见光利用率不足和电荷分离效率低等两个核心挑战的制约。本研究以2-羟基间苯二甲酸（H2L）和Cu(ClO4)2·6H2O为前驱体，原位合成了二维Cu(I)/Cu（II）金属有机骨架（MOF） [Cu3(L)2(ClO4)(H2O)4]n （Cu3−MOF）。TEM、AFM和UV-Vis光谱分析表明，所制得的Cu3 - MOF纳米片（Cu3 - MOF- n）的粒径约为50 nm，具有较强的可见光吸收，带隙约为2.50 eV。Cu3−MOF- n在亚甲基蓝（MB）降解中表现出优异的光催化活性，其降解率分别是P25和UiO-66-NH2的7.34倍和1.63倍，是最具活性的MOF光催化剂之一。无机离子共存实验进一步表明，Fe3+和NO3 -可以通过协同促进·OH的生成来促进MB的降解，而Na+、K+、Ca2+、Cl -、SO42-和PO43-通过多种机制抑制MB的降解。

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引用次数: 0

Elucidating the temperature-dependent structural and optoelectronic properties of Ag4V2O7 microhexagons 研究Ag4V2O7微六边形的温度相关结构和光电子性质

IF 4.7 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure

Pub Date : 2026-05-15 Epub Date: 2026-02-03 DOI: 10.1016/j.molstruc.2026.145579

A.W. Miranda , F.F. Sousa , Thiago M.B.F. Oliveira , M.L. Vega , C. Luz-Lima , J.S. Silva , J.V.B. Moura , A.S. de Menezes , P.T.C. Freire , G.S. Pinheiro

Silver pyrovanadate (Ag₄V₂O₇) microhexagons were synthesized by coprecipitation and characterized to investigate their temperature-dependent structural and optoelectronic properties. The information framework was obtained by powder X-ray diffraction, differential scanning calorimetry, scanning electron microscopy, UV–visible spectroscopy, Raman spectroscopy, and Fourier-transform infrared spectroscopy, and is discussed in detail throughout this article. In summary, the data indicated that the orthorhombic phase (Pbca space group) of Ag₄V₂O₇ with microhexagonal morphology and 2.15 eV band-gap was produced, maintaining the synthesis conditions at 298 K. The Ag₄V₂O₇ phase undergoes a complete and irreversible phase transition to the monoclinic β-AgVO₃ phase when exposed to laser excitation power ≥ 6.16 mW. Additionally, two exothermic events were identified at 543 and 658 K, corresponding to the parallel formation of vanadium oxide and the subsequent melting of this material, respectively. In contrast, the material demonstrated good structural stability at low temperatures (135 - 300 K). Upon cooling back to room temperature (298 K), the sample recrystallized as a mixture of Ag₄V₂O₇ and vanadium oxide. Furthermore, the structural robustness and thermal responsiveness exhibited by Ag₄V₂O₇ microhexagons complement the database on this ceramic material with innovative insights, in addition to making it a strong candidate for advanced optoelectronic devices.

采用共沉淀法合成了焦钒酸银（Ag4V2O7）微六方体，并对其进行了表征。通过粉末x射线衍射、差示扫描量热法、扫描电镜、紫外-可见光谱、拉曼光谱和傅里叶变换红外光谱等方法获得了信息框架，并在本文中进行了详细讨论。综上所述，在298 K的条件下，制备出具有微六方形貌和2.15 eV带隙的Ag4V2O7正交相（Pbca空间群）。当激光激发功率≥6.16 mW时，Ag4V2O7相发生了完全不可逆的向单斜相β-AgVO3相变。此外，在543和658 K处发现了两个放热事件，分别对应于氧化钒的平行形成和随后的材料熔化。相比之下，该材料在低温（135 - 300 K）下表现出良好的结构稳定性。当冷却回室温（298 K）时，样品再结晶为Ag4V2O7和氧化钒的混合物。此外，Ag4V2O7微六边形所表现出的结构稳健性和热响应性，为该陶瓷材料的数据库提供了创新的见解，使其成为先进光电器件的有力候选者。

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引用次数: 0

Solid-state structure and physicochemical characterization of the hydrocortisone–β-cyclodextrin inclusion complex 氢化可的松- β-环糊精包合物的固态结构及理化性质

IF 4.7 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure

Pub Date : 2026-05-15 Epub Date: 2026-02-07 DOI: 10.1016/j.molstruc.2026.145607

Aleksandra Kowalska , Łukasz Szeleszczuk , Kostas Bethanis , Elias Christoforides , Marta K. Dudek , Monika Zielińska-Pisklak , Dariusz Maciej Pisklak

The inclusion complex formed between hydrocortisone and β-cyclodextrin was successfully obtained and structurally characterized in the solid state. Single-crystal X-ray diffraction provided direct evidence of hydrocortisone encapsulation within the β-cyclodextrin cavity, revealing a 2:1 host–guest stoichiometry and positional disorder of the guest molecules accommodated within head-to-head β-cyclodextrin dimers. The crystal packing adopts a channel-type arrangement stabilized by intermolecular hydrogen bonding and hydration networks. Complementary solid-state techniques, including PXRD, DSC–TGA, FT-IR spectroscopy, cryo-SEM, and ¹³C CP/MAS NMR, confirmed the formation of a distinct solid phase with reduced crystallinity and altered physicochemical properties compared with the parent compounds and their physical mixture. Periodic density functional theory calculations supported the experimental structure, demonstrating that the two crystallographically observed guest orientations represent energetically accessible configurations. Together, these results provide a comprehensive structural description of the hydrocortisone–β-cyclodextrin inclusion complex and clarify the molecular basis of its solid-state organization.

成功地获得了氢化可的松与β-环糊精之间形成的包合物，并在固态下进行了结构表征。单晶x射线衍射提供了氢化可的松包封在β-环糊精腔内的直接证据，揭示了在头对头的β-环糊精二聚体中容纳的客体分子的2:1的主客体化学计量和位置紊乱。晶体填料采用通道型排列，由分子间氢键和水化网络稳定。互补的固态技术，包括PXRD、DSC-TGA、FT-IR光谱、cro - sem和13C CP/MAS NMR，证实了与母化合物及其物理混合物相比，形成了独特的固相，结晶度降低，物理化学性质改变。周期密度泛函理论计算支持实验结构，证明两个晶体学上观察到的客体取向代表能量可达的构型。总之，这些结果提供了氢化可的松- β-环糊精包合物的全面结构描述，并阐明了其固态组织的分子基础。

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引用次数: 0

Three dimensional framework of a semi-organic bis(4-aminopyridinium) hexafluorosilicate monohydrate single crystals with quantum chemical insights for nonlinear optical applications 半有机双（4-氨基吡啶）六氟硅酸一水合物单晶的三维框架及其非线性光学应用的量子化学见解

IF 4.7 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure

Pub Date : 2026-05-15 Epub Date: 2026-02-01 DOI: 10.1016/j.molstruc.2026.145554

R. Pradeep Kumar , RO.MU. Jauhar , V. Viswanathan , S. Priyadharshini , K. Anitha , V. Siva , R. Subramaniyan Raja

Single crystals of bis(4-aminopyridinium) hexafluorosilicate monohydrate was synthesised and characterized to explore their structural and optical features towards the applications in the fields of photonic and nonlinear optical (NLO) devices. Single crystals were effectively grown adopting slow solvent evaporation technique at room temperature. Subsequent analysis with single-crystal X-ray diffraction revealed the monoclinic crystal structure with C2/c space group. Here the asymmetric unit consists of two (SiF₆)^2⁻halves, two 4-aminopyridinium cations, and a water molecule. Further the crystal structure of the title material is reported for the first time in the literature. The functional groups and intermolecular interactions within the lattice of the grown crystals were confirmed from the FTIR spectroscopy. The optical transmittance spectrum revealed that the grown crystal is transparent in the entire visible region with lower cutoff wavelength to be 286 nm indicating the materials suitability for optoelectronic applications. Thermal stability of the sample was found to be 99 °C as investigated through the TG-DTA Analysis. Further the stability around 99 °C confirms the presence of water molecule in the lattice. The Computational studies were performed under gaseous condition by employing the Gaussian 16 software and DFT computations through the B3LYP method. The nonlinear optical applications were carried out by the Z-scan characterization, including the nonlinear refractive index (n₂), two-photon absorption coefficient (β), and third-order nonlinear susceptibility (χ3). The cumulative results reveal that the title material is suitable for the photonic, laser, and nonlinear optical applications.

合成并表征了一水合物双（4-氨基吡啶）六氟硅酸盐单晶，探讨了其结构和光学特性，以期在光子和非线性光学器件（NLO）中的应用。采用慢速溶剂蒸发技术在室温下有效地生长单晶。随后的单晶x射线衍射分析显示单斜晶结构具有C2/c空间群。在这里，不对称单元由两个（SiF₆）2 -一半，两个4-氨基吡啶阳离子和一个水分子组成。此外，在文献中首次报道了标题材料的晶体结构。用红外光谱分析证实了生长晶体晶格内的官能团和分子间相互作用。透射光谱结果表明，该晶体在整个可见光区域是透明的，截止波长较低，为286 nm，表明该材料适合光电应用。通过TG-DTA分析，样品的热稳定性为99°C。此外，在99℃左右的稳定性证实了晶格中存在水分子。计算研究采用高斯16软件在气态条件下进行，采用B3LYP方法进行DFT计算。通过z扫描表征进行非线性光学应用，包括非线性折射率（n₂）、双光子吸收系数（β）和三阶非线性磁化率（χ3）。结果表明，该材料适用于光子、激光和非线性光学应用。

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引用次数: 0

Solvent-free synthesis of benzothiazole-based pyrimido[4,5-d]pyrimidine heterocycles for multitarget biological applications 苯并噻唑基嘧啶[4,5-d]嘧啶杂环的无溶剂合成及其多靶点生物应用

IF 4.7 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure

Pub Date : 2026-05-15 Epub Date: 2026-02-04 DOI: 10.1016/j.molstruc.2026.145532

Amrutha. M, Yadav D. Bodke

Present work describes the synthesis of new series of 9-methoxy-5-substituted-phenyl-1,5-dihydro-2H-benzo[4,5]thiazolo[3,2-a]pyrimido[4,5-d]pyrimidine-2,4(3H)-dione derivatives via Knoevenagel condensation followed by intramolecular cyclization using a solvent free, grinding protocol. The structures of all synthesized compounds were characterized using FT-IR, ¹H NMR, ¹³C NMR and mass spectroscopic techniques. The molecules were tested against two bacterial strains, Escherichia coli and Staphylococcus aureus, as well as the fungal strain Aspergillus flavus to evaluate their antimicrobial activity and further screened for their antioxidant and antidiabetic potential using DPPH, iron chelating, NO scavenging, and α-amylase enzyme inhibition assays. in silico Molecular docking studies were performed as a qualitative tool to explore plausible ligand–protein interaction patterns, while ADMET predictions were used as preliminary indicators of physicochemical properties. In addition, DFT calculations were carried out to analyze the electronic properties, frontier molecular orbitals, and molecular electrostatic potential surfaces of the synthesized compounds. Overall, this study integrates green synthetic methodology with structural, electronic, and exploratory biological evaluation of benzothiazole-based fused heterocycles.

本工作描述了一系列新的9-甲氧基-5-取代苯基-1,5-二氢- 2h -苯并[4,5]噻唑[3,2-a]嘧啶[4,5-d]嘧啶-2,4(3H)-二酮衍生物的合成，通过Knoevenagel缩合，然后使用无溶剂研磨工艺进行分子内环化。利用FT-IR、1H NMR、13C NMR和质谱等技术对合成的化合物进行了结构表征。通过DPPH、铁螯合、NO清除、α-淀粉酶抑制等实验，对两种细菌（大肠杆菌、金黄色葡萄球菌、真菌黄曲霉）的抑菌活性进行了评价，并进一步筛选了其抗氧化和抗糖尿病的潜力。分子对接研究作为一种定性工具来探索合理的配体-蛋白质相互作用模式，而ADMET预测被用作物理化学性质的初步指标。此外，通过DFT计算分析了合成化合物的电子性质、前沿分子轨道和分子静电势面。总体而言，本研究将绿色合成方法与苯并噻唑基融合杂环的结构、电子和探索性生物学评价相结合。

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引用次数: 0

Structure-guided design and synthesis of selective butyrylcholinesterase inhibitors 结构导向设计与合成选择性丁基胆碱酯酶抑制剂

IF 4.7 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure

Pub Date : 2026-05-15 Epub Date: 2026-02-09 DOI: 10.1016/j.molstruc.2026.145611

Christine Shing Wei Law , Zhe Ying Ha , Xavier Brazzolotto , Keng Yoon Yeong

Alzheimer’s disease (AD) is a progressive neurodegenerative disorder marked by cognitive and non-cognitive decline. Cholinesterase inhibitors remain among the few available treatments, acting by preventing the hydrolysis of acetylcholine to alleviate cholinergic deficits. As butyrylcholinesterase (BChE) activity progressively increases in advanced AD while acetylcholinesterase activity declines, selective BChE inhibition has emerged as a promising therapeutic approach. Benzimidazole is a versatile pharmacophore with diverse biological activities, including cholinesterase inhibition. This study aimed to develop more potent benzimidazole-based cholinesterase inhibitors by modifying the 1- and 2-positions of the benzimidazole core. Among the synthesized compounds, 5IIa exhibited the most potent selective BChE inhibition at a low micromolar level (IC₅₀ = 0.4 μM). Human BChE (hBChE) was co-crystallized with 5IIa to resolve the structure of the protein–ligand complex by X-ray crystallography. Owing to its labile nature, 5IIa was subsequently modified to yield a series of derivatives (5IIa1–7), which demonstrated potent and selective inhibition of equine BChE (eqBChE), with IC₅₀ values ranging from 1.07 to 7.86 μM. Lead compound 5IIa6 inhibited hBChE with an IC₅₀ of 5.9 μM and was identified as a mixed-mode inhibitor based on kinetic studies. 5IIa6 was also predicted to have high blood-brain barrier permeability in an in vitro model, while cell viability assay against neuroblastoma and microglial cells indicated no significant toxicity. Taken together, these findings identify 5IIa6 as a promising and selective BChE inhibitor that warrants further investigation as a potential therapeutic agent for AD.

阿尔茨海默病（AD）是一种以认知和非认知能力下降为特征的进行性神经退行性疾病。胆碱酯酶抑制剂仍然是少数可用的治疗方法之一，通过阻止乙酰胆碱的水解来减轻胆碱能缺陷。随着晚期AD患者丁胆碱酯酶（BChE）活性逐渐增加而乙酰胆碱酯酶活性下降，选择性抑制BChE已成为一种很有前景的治疗方法。苯并咪唑是一种多功能药效团，具有多种生物活性，包括抑制胆碱酯酶。本研究旨在通过修饰苯并咪唑核心的1位和2位来开发更有效的苯并咪唑基胆碱酯酶抑制剂。在所合成的化合物中，5IIa在低微摩尔水平（IC50 = 0.4 μM）下表现出最有效的选择性BChE抑制作用。将人BChE （hBChE）与5IIa共结晶，用x射线晶体学方法解析蛋白质-配体复合物的结构。由于其不稳定的性质，5IIa随后被修饰得到一系列衍生物（5IIa - 7），这些衍生物显示出对马BChE （eqBChE）的有效和选择性抑制，IC50值在1.07 ~ 7.86 μM之间。先导化合物5IIa6抑制hBChE的IC50值为5.9 μM，经动力学研究确定为混合模式抑制剂。5IIa6在体外模型中也被预测具有高血脑屏障通透性，而对神经母细胞瘤和小胶质细胞的细胞活力测定显示无明显毒性。综上所述，这些发现确定5IIa6是一种有前途的选择性BChE抑制剂，值得进一步研究作为AD的潜在治疗剂。

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引用次数: 0

Experimental and theoretical aspects of Hydroxyarylbenzimidazole (HABI) as an effective corrosion sensor and inhibitor in different corrosive environments 羟基苯并咪唑（HABI）作为一种有效的腐蚀传感器和缓蚀剂在不同腐蚀环境中的实验和理论方面

IF 4.7 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure

Pub Date : 2026-05-15 Epub Date: 2026-02-01 DOI: 10.1016/j.molstruc.2026.145538

Sonia Rani , Vijay Luxami , Shweta Goyal

Hydroxy-aryl benzimidazole (HABI) organic molecule has been synthesised and explored as a corrosion sensor and inhibitor for steel in different corrosive environments (acidic and basic). The sensing behaviour of the molecule was studied by UV-Vis and fluorescence spectroscopy, and corrosion inhibition efficiency was investigated through gravimetric, electrochemical measurements and theoretical studies. HABI fluorescence is turned off in the presence of Fe³⁺ due to the formation of the HABI-Fe³⁺ complex. In both acidic (97.4%) and basic (87.5%) environments, more than 85% corrosion inhibition efficiency at 1.0 mM was achieved through gravimetric and electrochemical studies. The inhibitor acts on both anodic and cathodic sites and the value of

Δ G_{a d s}^{0}

-37.7 (acidic) and -31.8 (basic) KJmol^-1 proposed the adsorption of inhibitor on the steel surface through physio-chemisorption. The surface analysis used microscopic and spectroscopic techniques like FE-SEM, FTIR, and XPS, they suggest that inhibitor form protective layer on the steel surface. The binding mechanism of the HABI inhibitor with Fe³⁺ was investigated through DFT studies, providing HOMO-LUMO gap of 4.42 eV for inhibitor that reduces significantly to 1.80 eV upon binding with Fe³⁺ proving the efficient corrosion inhibition mechanism through charge transfer that agreed with experimental results. Practical application on the steel sample coated with HABI was done and obtained excellent corrosion inhibition (99%) efficiency.

合成了羟基芳基苯并咪唑（HABI）有机分子，并对其作为钢在不同腐蚀环境（酸性和碱性）下的腐蚀传感器和缓蚀剂进行了探索。通过紫外可见光谱和荧光光谱研究了分子的传感行为，并通过重量测量、电化学测量和理论研究考察了分子的缓蚀效率。由于HABI-Fe3+络合物的形成，在Fe3+存在下HABI荧光被关闭。在酸性（97.4%）和碱性（87.5%）环境中，通过重量和电化学研究，在1.0 mM处的缓蚀效率均超过85%。该缓蚀剂同时作用于阳极和阴极，ΔGads0 -37.7（酸性）和-31.8（碱性）KJmol-1的值表明缓蚀剂通过物理化学吸附在钢表面吸附。表面分析采用FE-SEM、FTIR、XPS等显微和光谱技术，表明抑制剂在钢表面形成保护层。通过DFT研究HABI缓蚀剂与Fe3+的结合机制，发现缓蚀剂的HOMO-LUMO间隙为4.42 eV，与Fe3+结合后显著降低至1.80 eV，证明了通过电荷转移的高效缓蚀机制与实验结果一致。对HABI涂层钢样品进行了实际应用，取得了良好的缓蚀效果（99%）。

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