Journal of Molecular Structure最新文献_第7页

Heterocyclic substituent impact on the geometry and biological activity of biguanidine derivatives 杂环取代基对双胍衍生物几何结构和生物活性的影响

IF 4.7 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure

Pub Date : 2026-02-02 DOI: 10.1016/j.molstruc.2026.145548

Muhammad Fathiy Mutalabisin , Hayedeh Gorjian , Mohd Rafie Johan , Chin Fei Chee , Nurshamimi Nor Rashid , Nader Ghaffari Khaligh

Four biguanidine derivatives with heterocyclic substituents, i.e., morpholine and 1-methylpiperazine, were prepared to investigate the impact of heterocyclic substituents on the geometry and antimicrobial activity of biguanidines. The chemical structure of the biguanidine salts was characterized by various spectroscopic techniques. Fortunately, the suitable crystals of two salts of C-[(4-methyl-piperazine-1-carboximidoyl)-amino]-C-(4-methyl-piperazin-1-yl)-methylene-ammonium chloride (1) and C-guanidino-C-morpholin-4-yl-methylene-ammonium chloride (4) were isolated to study the impact of monomorpholine and bis(1-methylpiperazine) substituent on biguanidine geometry. Biguanidine salt 1 crystallized in a monoclinic system with a space group of P2₁/n, and compound 4 was in an orthorhombic system with a space group of Pbca. The crystallography data revealed that the addition of one or two heterocyclic substituents causes no significant changes in bond length and angle in the biguanidine moiety; however, there was an increase in biguanidine torsion. Morpholine and 1-methylpiperazine rings exist in a chair conformation, and CN₃ in guanidyl and NC3 in morpholine and 1-methylpiperazine rings, linked to guanidinyl moieties, imply a trigonal planar structure with a Csp2 and Nsp2 hybridization. The pharmacokinetics/ADMET properties and Lipinski's rule of five drug-likeness of biguanidine derivatives were predicted by the SwissADME. The ProToX-III prediction tool was employed for in silico toxicity evaluation. In-vitro cytotoxicity screening using HepG2 cells exhibited non-toxicity of biguanidine derivatives in the range of 3.125‒100 μg mL⁻¹. Furthermore, the in vitro antibacterial activity of biguanidine derivatives and alexidine against Staphylococcus aureus (S. aureus) and Escherichia coli (E. coli) was investigated using the broth microdilution method, which demonstrated high antibacterial activity of all derivatives with MIC values at a range of 7.81-250 μg mL⁻¹. Alexidine bearing two biguanidine moieties linked by a hexamethylene carbon spacer exhibited the highest in vitro antibacterial activity against E. coli and S. aureus. Compound 1 exhibited more potent antibacterial activity with MICs of 7.81 μg mL⁻¹ for E. coli and 31.25 μg mL⁻¹ for S. aureus. The results revealed a slight impact of mono- and bis-heterocyclic substituents on the geometry and structural parameters; however, significant differences were observed in the pharmacokinetic properties, toxicity, and antibacterial activities of biguanidine derivatives.

制备了四种具有杂环取代基的双胍衍生物，即morpholine和1-甲基哌嗪，研究了杂环取代基对双胍的几何形状和抗菌活性的影响。用各种光谱技术对双胍盐的化学结构进行了表征。幸运的是，我们分离出了C-[(4-甲基-哌嗪-1-carboximidoyl)-氨基]-C-（4-甲基-哌嗪-1-酰基）-亚甲基氯化铵(1)和C-胍基-C-morpholin-4-酰基-亚甲基氯化铵(4)两种盐的合适晶体，研究了单吗啡啉和双（1-甲基哌嗪）取代基对双胍嘧啶几何结构的影响。双胍盐1在单斜晶系中结晶，其空间群为P21/n；化合物4在正交晶系中结晶，其空间群为Pbca。晶体学数据表明，一个或两个杂环取代基的加入对双胍部分的键长和键角没有显著影响；然而，双胍扭转有所增加。啉环和1-甲基哌嗪环呈椅状构象，胍基环上的CN3和啉环和1-甲基哌嗪环上的NC3与胍基基团相连，暗示了一个具有Csp2和Nsp2杂化的三角形平面结构。采用SwissADME预测双胍类药物的药代动力学/ADMET性质和Lipinski五类药物相似规律。采用ProToX-III预测工具进行硅毒性评价。HepG2细胞体外细胞毒性筛选显示，双胍衍生物在3.125 ~ 100 μ mL−1范围内无毒性。此外，采用肉汤微量稀释法研究了双胍类衍生物和alexidine对金黄色葡萄球菌（S. aureus）和大肠杆菌（E. coli）的体外抑菌活性，结果表明，所有衍生物的MIC值在7.81 ~ 250 μg mL−1范围内，均具有较高的抑菌活性。Alexidine含有两个由六亚甲基碳间隔物连接的双胍基团，对大肠杆菌和金黄色葡萄球菌具有最高的体外抗菌活性。化合物1对大肠杆菌和金黄色葡萄球菌的抑菌活性分别为7.81 μg mL - 1和31.25 μg mL - 1。结果表明，单杂环和双杂环取代基对结构参数和几何参数的影响较小；然而，双胍衍生物在药代动力学性质、毒性和抗菌活性方面存在显著差异。

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引用次数: 0

Genipin-crosslinked biopolymer hydrogels for controlled quercetin delivery: Antibacterial activity, cytocompatibility and docking-assisted protein interaction 用于控制槲皮素递送的吉尼平交联生物聚合物水凝胶：抗菌活性，细胞相容性和对接辅助蛋白相互作用

IF 4.7 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure

Pub Date : 2026-02-02 DOI: 10.1016/j.molstruc.2026.145521

Gunasekaran Vidhyadevi, S.R. Suseem

In this study, genipin-crosslinked hydrogel films composed of chitosan, poly (vinyl alcohol), and silk fibroin (GPQH) were developed to promote full-thickness wound healing and enable sustained delivery of the natural bioactive flavonoid quercetin (Q). GPQH films containing 1 %, 2 %, and 3 % (w/w) genipin were fabricated and systematically evaluated for their physicochemical properties, mechanical strength, antibacterial activity, biocompatibility, and quercetin release behaviour. Mechanical testing showed a significant improvement in tensile strength, increasing from 1.51 MPa for the neat hydrogel to 7.49 MPa for the 3 % GPQH film. The hydrogels also exhibited enhanced water absorption (52.6 ± 1.24 % to 90.4 ± 0.64 %) and increased water contact angle (5.8° to 29.4°), indicating improved hydrophilicity and moisture retention. Antibacterial assays against Staphylococcus epidermidis and Proteus mirabilis revealed progressively larger inhibition zones with increasing genipin concentration, reaching 14–15 mm for the 3 % GPQH film. Quercetin-loaded GPQH films demonstrated sustained and concentration-dependent release profiles, with the 2 % GPQH formulation providing the most controlled release over 48 h. Release kinetics were best described by the Higuchi diffusion model (R² = 0.9909), supported by the Korsmeyer–Peppas model (R² = 0.9792), indicating diffusion-dominated, non-Fickian transport. Cytotoxicity studies using an MTT assay on NIH-3T3 fibroblast cells confirmed excellent biocompatibility, with cell viability exceeding 90 % for all formulations. Additionally, molecular docking analysis predicted strong binding affinity (–9.0 kcal/mol) between quercetin and a wound-healing-related protein (PDB ID: 3SHI). Overall, the 2 % GPQH hydrogel film achieved an optimal balance of mechanical integrity, sustained bioactive release, antibacterial efficacy, and cytocompatibility, highlighting its potential as a multifunctional wound-healing dressing.

在这项研究中，开发了由壳聚糖、聚乙烯醇和丝素（GPQH）组成的genipin交联水凝胶膜，以促进全层伤口愈合，并使天然生物活性类黄酮槲皮素(Q)持续递送。制备了含有1%、2%和3% （w/w）槲皮素的GPQH膜，并对其理化性能、机械强度、抗菌活性、生物相容性和槲皮素释放行为进行了系统评价。力学测试表明，拉伸强度有显著提高，从纯水凝胶的1.51 MPa增加到3% GPQH薄膜的7.49 MPa。水凝胶的吸水率从52.6±1.24%增加到90.4±0.64%，水接触角从5.8°增加到29.4°，表明亲水性和保湿性得到了改善。对表皮葡萄球菌和奇异变形杆菌的抑菌试验显示，随着genipin浓度的增加，抑菌区逐渐增大，3% GPQH膜的抑菌区达到14-15 mm。槲皮素负载的GPQH膜表现出持续和浓度依赖的释放特征，其中2%的GPQH配方在48 h内的释放最受控制。释放动力学最好地描述为Higuchi扩散模型（R²= 0.9909），korsmeier - peppas模型（R²= 0.9792）支持，表明扩散为主，非菲克转运。使用MTT试验对NIH-3T3成纤维细胞进行的细胞毒性研究证实了良好的生物相容性，所有配方的细胞存活率均超过90%。此外，分子对接分析预测槲皮素与一个伤口愈合相关蛋白（PDB ID: 3SHI）之间具有很强的结合亲和力（-9.0 kcal/mol）。总体而言，2% GPQH水凝胶膜在机械完整性、持续生物活性释放、抗菌功效和细胞相容性方面达到了最佳平衡，突出了其作为多功能伤口愈合敷料的潜力。

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引用次数: 0

Synthesis, structural characterization, and anticancer potential of a hydrazone-based schiff base oxovanadium(IV) Complex targeting the HPV-18 E6 PDZ domain 靶向人乳头状瘤病毒-18 E6 PDZ结构域的腙基希夫碱氧钒配合物的合成、结构表征及抗癌潜力

IF 4.7 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure

Pub Date : 2026-02-02 DOI: 10.1016/j.molstruc.2026.145536

Camelia Gholamrezazadeh, Tahmineh Kohanfekr

A new hydrazone-based Schiff base ligand, N′,2-bis((E)-4-hydroxybenzylidene)hydrazine-1-carboximidhydrazide (H₂L), was prepared by condensation between 1,3-diaminoguanidine hydrochloride and 4-hydroxybenzaldehyde and the oxovanadium(IV) complex [VO(acac)(HL)] was synthesized by reacting H₂Lwith vanadyl acetylacetonate in methanol. The new ligand and oxovanadium(IV) complex were characterized using Cyclic voltammetry, FT-IR, ¹HNMR, LC-MS, UV–Vis spectroscopy, and powder X-ray diffraction. Computational results indicated a stable monoclinic crystal structure for H₂L, which was in excellent agreement with the experimental PXRD results. The DFT results for the complex [VO(acac)(HL)] support a five-coordinate distorted trigonal-bipyramidal geometry. Molecular docking suggested that the complex can be accommodated in the PDZ domain (PSD-95/D1g/ZO-1) of HPV-18 E6 (PDB ID: 2OQS) with favorable scores (London dG ≈ −10.5 kcal·mol⁻¹), forming tentative hydrogen-bonding and hydrophobic contacts that provide a qualitative hypothesis for possible PDZ groove interactions, rather than evidence of actual disruption of viral oncoprotein–host binding. Cytotoxicity screening against A2780 ovarian cancer and L929 fibroblast cell lines showed that the free ligand H₂L was more active toward A2780 (IC₅₀ = 15.8 µM), whereas the oxovanadium(IV) complex [VO(acac)(HL)] was less potent (IC₅₀ = 310 µM in A2780; IC₅₀ = 390.5 µM in L929), yielding a modest Selectivity Index (SI) of 390.5/310 = 1.26. Molecular docking to the HPV-18 E6 PDZ domain suggested plausible binding for both species; however, experimental data indicated that H₂L was the more active agent under the tested conditions.

以1,3-二氨基胍盐酸盐与4-羟基苯甲醛缩合为原料，制备了新型腙基希夫碱配体N′，2-双（(E)-4-羟基苄基）肼-1-羧肟肼（H2L）， H2L与乙酰丙酮钒在甲醇中反应合成了氧钒配合物[VO(acac)(HL)]。采用循环伏安法、傅里叶变换红外光谱（FT-IR）、1HNMR、LC-MS、紫外可见光谱（UV-Vis）和粉末x射线衍射对新配体和氧钒配合物进行了表征。计算结果表明H2L具有稳定的单斜晶结构，这与实验PXRD结果非常吻合。复合体[VO(acac)(HL)]的DFT结果支持五坐标畸变三角-双锥体几何。分子对接表明，该复合物可以被容纳在HPV-18 E6 （PDB ID: 2OQS）的PDZ结构域（PSD-95/D1g/ZO-1）中，并具有良好的分数（London dG≈−10.5 kcal·mol⁻¹），形成初步的氢键和疏水接触，为可能的PDZ槽相互作用提供了定性假设，而不是实际破坏病毒癌蛋白与宿主结合的证据。对A2780卵巢癌和L929成纤维细胞系的细胞毒性筛选表明，游离配体H2L对A2780更有活性（IC50 = 15.8µM），而氧钒（IV）复合物[VO(acac)(HL)]的作用较弱（IC50 = 310µM, L929 IC50 = 390.5µM），产生适度的选择性指数（SI）为390.5/310 = 1.26。与HPV-18 E6 PDZ结构域的分子对接表明这两个物种可能结合；但实验数据表明，在实验条件下，H2L的活性更强。

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引用次数: 0

Design of a novel uranyl(VI) β-diketone complex: Structural characterization, Hirshfeld surface analysis, electrochemical behavior and antibacterial evaluation 新型铀酰(VI) β-二酮配合物的设计：结构表征、Hirshfeld表面分析、电化学行为和抗菌评价

IF 4.7 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure

Pub Date : 2026-02-01 DOI: 10.1016/j.molstruc.2026.145546

Sabrina BENDIA , Kamel OUARI , Wafa BENABID , Riadh BOURZAMI , Moufida MERZOUGUI , Souad DEKAR

A new uranyl β-diketone complex, LUO₂, has been successfully synthesized by reacting UO₂(OAc)₂·2H₂O with two equivalents of 1,7,7-trimethyl-3-(naphthalen-2-ylcarbonyl)bicyclo[2.2.1]heptan-2-one in methanol. The complex was characterized using UV-Vis and FT-IR spectroscopy. Upon dissolution in methanol and standing for several days, single crystals of LUO₂ were successfully obtained. In these crystals, one methanol molecule bridges two uranyl complex units through coordination, while a second methanol molecule remains uncoordinated within the crystal lattice. The LUO₂ complex adopts a pentagonal bipyramidal geometry, with the two β-diketone molecules and one methanol moiety linked together via an oxygen bridge. π–π stacking interactions, along with hydrogen bonding, lead to the formation of a three-dimensional supramolecular architecture. The electronic absorption spectrum of LUO₂ has been recorded and thoroughly analyzed. Electrochemical studies using cyclic voltammetry revealed quasi-reversible U(VI) to U(V) reduction at Epc = -1.12 V. The uranyl complex exhibited antibacterial activity against all tested strains, including two Gram-positive (Staphylococcus aureus and Streptococcus pyogenes) and three Gram-negative bacteria (Escherichia coli, Klebsiella pneumoniae, and Pseudomonas aeruginosa).

以UO₂（OAc）₂·2H₂O与两个等价物1,7,7-三甲基-3-（萘-2-羰基）双环[2.2.1]庚烷-2- 1在甲醇中反应，成功合成了一种新的铀酰β-二酮配合物LUO₂。用紫外可见光谱和红外光谱对配合物进行了表征。在甲醇中溶解并放置几天后，成功地获得了LUO₂的单晶。在这些晶体中，一个甲醇分子通过配位连接两个铀酰配合物单元，而另一个甲醇分子在晶格中保持不配位。LUO₂配合物采用五角形双锥体结构，两个β-二酮分子和一个甲醇片段通过氧桥连接在一起。π -π堆叠相互作用，以及氢键，导致三维超分子结构的形成。记录并分析了ro2的电子吸收光谱。循环伏安法的电化学研究表明，在Epc = -1.12 V时U（VI）准可逆还原为U(V)。铀酰配合物对所有测试菌株均有抗菌活性，包括两种革兰氏阳性菌（金黄色葡萄球菌和化脓性链球菌）和三种革兰氏阴性菌（大肠杆菌、肺炎克雷伯菌和铜绿假单胞菌）。

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引用次数: 0

A triazolopyrimidine Ag(I) coordination polymer: From solid-state characterization to bioapplication 三唑嘧啶银(I)配位聚合物：从固态表征到生物应用

IF 4.7 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure

Pub Date : 2026-02-01 DOI: 10.1016/j.molstruc.2026.145557

Beata Barszcz , Adam W. Augustyniak , Simona Galli , Joanna Trzcińska-Wencel , Patrycja Golińska , Katarzyna Roszek , Weronika Bodylska-Maj , Marzena Fandzloch

The Ag(I) coordination polymer [Ag(mtpO)]_n, containing the purine analog 1,2,4-triazolo[1,5-a]pyrimidin-7(4H)-one (HmtpO) in its anionic form, has been synthesized and characterized in the solid state as per its thermal behaviour and spectroscopic properties, combining infrared, Raman, diffuse reflectance, and photoluminescence spectroscopy. Stability monitoring under simulated physiological conditions (DPBS, pH = 7.4, T = 37°C) indicated a gradual and limited release of Ag⁺ ions, with their concentration increasing from 0.44 ppm after 1 h to 0.54 ppm after 7 days, thereby supporting the high water stability of [Ag(mtpO)]ₙ and its potential for controlled Ag⁺ delivery. In view of its potential future applications in the treatment of microbial infections, [Ag(mtpO)]_n was screened for in vitro cytotoxicity against a human dermal fibroblast (HDF) cell line. Importantly, the gradual release of Ag⁺ ions resulted in a lack of toxicity of the coordination polymer up to a concentration of 100 μg mL⁻¹ after 24 h treatment of normal cells. [Ag(mtpO)]_n was then tested for antimicrobial activity against bacteria (Escherichia coli ATCC 25922, Klebsiella pneumoniae ATCC 700603, Pseudomonas aeruginosa ATCC 10145, Staphylococcus aureus ATCC 25923) and yeast (Candida albicans ATCC 10231) strains, in comparison with HmtpO and the known antibacterial agent AgNO₃. Finally, the bioapplication studies of [Ag(mtpO)]_n were further extended to determine the inhibition of biofilm formation using the crystal violet assay.

以阴离子形式合成了含有嘌呤类似物1,2,4-三唑[1,5-a]嘧啶-7(4H)- 1 （HmtpO）的Ag(I)配位聚合物[Ag(mtpO)]n，并结合红外、拉曼、漫反射和光致发光光谱对其热行为和光谱性质进行了固态表征。在模拟生理条件（DPBS, pH = 7.4, T = 37℃）下的稳定性监测表明，Ag+离子的释放是缓慢而有限的，其浓度在1 h后从0.44 ppm增加到7天后的0.54 ppm，从而支持了[Ag(mtpO)]的高水稳定性及其控制Ag+的潜力。考虑到[Ag(mtpO)]n在治疗微生物感染方面的潜在应用前景，我们对[Ag(mtpO)]n进行了体外对人真皮成纤维细胞（HDF）细胞系的细胞毒性筛选。重要的是，在正常细胞处理24小时后，Ag+离子的逐渐释放导致配位聚合物在100 μg mL−1浓度下缺乏毒性。[Ag(mtpO)]n与已知抗菌剂AgNO3和HmtpO比较，检测其对细菌（大肠杆菌ATCC 25922、肺炎克雷伯菌ATCC 700603、铜绿假单胞菌ATCC 10145、金黄色葡萄球菌ATCC 25923）和酵母（白色念珠菌ATCC 10231）的抑菌活性。最后，进一步扩展了[Ag(mtpO)]n的生物应用研究，利用结晶紫法确定其对生物膜形成的抑制作用。

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引用次数: 0

Synthesis, structure and luminescence properties of heteroleptic copper(I) complexes with cyclic arsine ligands 环胂杂电性铜(I)配合物的合成、结构和发光性质

IF 4.7 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure

Pub Date : 2026-02-01 DOI: 10.1016/j.molstruc.2026.145539

Milyausha F. Galimova , Ekaterina M. Zueva , Alexey B. Dobrynin , Ilya E. Kolesnikov , Maria M. Petrova , Elvira I. Musina , Rustem R. Musin , Andrey A. Karasik

The synthesis, structural and photophysical characterization of heteroleptic copper(I) complexes formulated as [Cu₂I₂L₂Py₂] (5–8), where Py = pyridine, with different 5,10-dihydro-10-(R)-phenarsazine ligands (R = phenyl, 4-metoxyphenyl, 3-metoxyphenyl and 4-bromophenyl) are reported. The structures of 5–8 were confirmed by ¹H NMR and IR spectroscopy, mass spectrometry, elemental analysis, and single-crystal X-ray diffraction analysis. The luminescence properties were studied and rationalized by DFT calculations. In the solid state, under UV irradiation, all complexes exhibit a green emission, which was attributed to the halide/metal-to-ligand charge-transfer ³(X,M)L_PyCT triplet state.

本文报道了Py =吡啶与不同的5,10-二氢-10-(R)-吩那嗪配体（R =苯基、4-甲氧基苯基、3-甲氧基苯基和4-溴苯基）组成的[Cu2I2L2Py2]（5 - 8）型异电性铜(I)配合物的合成、结构和光物理表征。通过1H NMR， IR，质谱，元素分析和单晶x射线衍射分析证实了5-8的结构。通过离散傅立叶变换计算对其发光特性进行了研究和合理化。在固体状态下，在紫外线照射下，所有配合物都表现出绿色发光，这归因于卤化物/金属到配体的电荷转移3(X，M)LPyCT三重态。

引用次数: 0

Enhanced deep-red luminescence in Ba2-xSrxGdSbO6: Mn4+ phosphors via cation substitution for plant-growth LEDs 通过阳离子取代植物生长led增强Ba2-xSrxGdSbO6: Mn4+荧光粉的深红色发光

IF 4.7 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure

Pub Date : 2026-02-01 DOI: 10.1016/j.molstruc.2026.145541

Yingfang Li, Long Tian, Qingzhe Wu, Xiaohuan Long, Hai Wu, Chaoyong Deng, Weichao Huang

Mn⁴⁺-doped oxide phosphors with deep-red emission show significant application potential in plant-growth LEDs. In this study, double perovskite Ba_2-_xSr_xGdSbO₆: Mn⁴⁺ deep-red phosphors were developed via a cation substitution strategy. The crystal structure, optical properties, and thermal stability of the phosphors were investigated in detail. The as-prepared phosphors showed an intense deep-red emission band around 625–750 nm. Cationic substitution with Sr²⁺ significantly improved the luminescence performance of the Ba₂GdSbO₆: Mn⁴⁺ phosphors, and the optimized sample BaSrGdSbO₆: Mn⁴⁺ was obtained, achieving a nearly 12-fold enhancement in emission intensity. Furthermore, the electroluminescence (EL) spectrum of the prototype LED device fabricated based on the BaSrGdSbO₆: Mn⁴⁺ phosphor is matched well with the absorption band of plant pigments. These findings demonstrate that the BaSrGdSbO₆: Mn⁴⁺ phosphors have potential applications in plant-growth LEDs, and also provide some guiding inspirations in the exploration of novel Mn⁴⁺-doped double perovskite phosphors.

具有深红色发光特性的Mn4+掺杂氧化物荧光粉在植物生长led中具有重要的应用潜力。本研究通过阳离子取代策略制备了双钙钛矿Ba2-xSrxGdSbO6: Mn4+深红色荧光粉。详细研究了荧光粉的晶体结构、光学性能和热稳定性。所制备的荧光粉在625 ~ 750 nm处呈现出强烈的深红色发射带。Sr2+的阳离子取代显著提高了Ba2GdSbO6: Mn4+荧光粉的发光性能，得到了优化后的样品BaSrGdSbO6: Mn4+，发射强度提高了近12倍。此外，基于BaSrGdSbO6: Mn4+荧光粉制备的原型LED器件的电致发光（EL）光谱与植物色素的吸收带匹配良好。这些发现表明BaSrGdSbO6: Mn4+荧光粉在植物生长led中具有潜在的应用前景，也为探索新型掺杂Mn4+的双钙钛矿荧光粉提供了一些指导性启示。

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引用次数: 0

Comprehensive chemico-pharmacological profiling of Ailanthus excelsa Roxb bark: An integrated GC-MS/MS and molecular dynamics approach with free energy landscape and PCA insights Ailanthus excelsa Roxb bark的综合化学药理学分析：结合GC-MS/MS和分子动力学的自由能景观和PCA见解

IF 4.7 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure

Pub Date : 2026-02-01 DOI: 10.1016/j.molstruc.2026.145555

Sachin Gudasi , Shankar Gharge , Dileep Kumar , Shashank Tewari , Shriram D. Ranade

Ailanthus excelsa Roxb. (Tree of Heaven), native to Central and Southern India, is traditionally recognized for diverse medicinal properties. However, its molecular mechanisms in metabolic disorder management remain largely unexplored. In the present study the hydroalcoholic bark extract of A. excelsa was analyzed by GC-MS/MS to identify bioactive phytoconstituents. Identified metabolites were subjected to network pharmacology, molecular docking, 100 ns MD simulations, FEL mapping, PCA, and DFT calculations. In vitro enzyme inhibition assays were performed against pancreatic lipase and HMG-CoA reductase to validate computational findings.

The GC-MS/MS profiling revealed bioactive metabolites mapped to obesity-associated signaling pathways, including MAPK, PI3K-Akt, and Ras. Protein-protein interaction and target prediction highlighted key molecular nodes such as CCND1, INSR, PIK3CA, PIK3CG, RXRA, MTOR, and AKT1. Among the metabolites, AE4 exhibited better binding affinity towards the pancreatic lipase and HMG-CoA, with binding affinity superior to orlistat and simvastatin. MD simulations, FEL, and PCA confirmed stable enzyme-ligand complexes with persistent hydrogen bonding, hydrophobic, and water-bridge interactions. DCCM analysis indicated ligand-induced stabilization of intra-domain interactions. DFT results demonstrated that AE4 had the lowest HOMO-LUMO energy gap (0.144 eV) and highest softness, signifying enhanced chemical reactivity and stability.

This integrated chemico-pharmacological investigation identifies AE4 as a promising lead metabolite from A. excelsa with potential therapeutic application in obesity and related metabolic disorders.

臭椿属植物。（天堂树），原产于印度中部和南部，传统上被认为具有多种药用特性。然而，其在代谢紊乱管理中的分子机制在很大程度上仍未被探索。本研究采用气相色谱-质谱联用技术（GC-MS/MS）对黄杨树皮水醇提取物进行分析，鉴定其活性成分。对鉴定出的代谢物进行网络药理学、分子对接、100ns MD模拟、FEL作图、PCA和DFT计算。对胰脂肪酶和HMG-CoA还原酶进行了体外酶抑制实验，以验证计算结果。GC-MS/MS分析显示，生物活性代谢物与肥胖相关的信号通路有关，包括MAPK、PI3K-Akt和Ras。蛋白相互作用和靶标预测重点关注CCND1、INSR、PIK3CA、PIK3CG、RXRA、MTOR和AKT1等关键分子节点。代谢物中，AE4对胰脂肪酶和HMG-CoA具有较好的结合亲和力，其结合亲和力优于奥利司他和辛伐他汀。MD模拟、FEL和PCA证实了稳定的酶-配体复合物具有持续的氢键、疏水和水桥相互作用。DCCM分析表明配体诱导域内相互作用稳定。DFT结果表明，AE4具有最低的HOMO-LUMO能隙（0.144 eV）和最高的柔软度，表明其化学反应性和稳定性增强。这项综合化学-药理学研究表明，AE4是一种有前途的铅代谢物，在肥胖和相关代谢疾病的治疗中具有潜在的应用价值。

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引用次数: 0

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 : 2026-02-01 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

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 : 2026-02-01 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