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Potent α-glucosidase and α-amylase inhibitors for the treatment of diabetes mellitus: synthesis, in vitro and in silico studies of thiazole bearing sulfonamide derivatives 治疗糖尿病的有效α-葡萄糖苷酶和α-淀粉酶抑制剂：含噻唑类磺胺衍生物的合成、体外和硅内研究

IF 2.7 Q2 Chemistry

Chemical Data Collections

Pub Date : 2025-10-01 Epub Date: 2025-07-28 DOI: 10.1016/j.cdc.2025.101200

Hayat Ullah , Shaheed Ullah , Misbah Ullah Khan , Fahad Khan , Fazal Rahim , Ali Umar , Muhammad Saleem Khan , Mahmoud A. Abdelaziz

A new series of thiazole-bearing benzenesulfonamide derivatives (1–14) were synthesized and evaluated for in vitro inhibitory activity against α-glucosidase and α-amylase enzymes. All compounds displayed significant inhibitory potential as compared to the standard drug, acarbose (IC₅₀ = 38.45 ± 0.80 and 11.12 ± 0.15 µM, respectively). Compound 7 (3,4-dichlorophenyl derivative) showed the potent α-glucosidase inhibition (IC₅₀ = 11.80 ± 0.60 µM), while compound 1 (2-methoxy derivative) was the most potent α-amylase inhibitor (IC₅₀ = 5.30 ± 0.20 µM). Structure–activity relationship analyses revealed that chloro and nitro substituents, which are electron-withdrawing groups, enhanced inhibitory efficacy, particularly when positioned at specific locations on the aromatic ring. Molecular docking studies confirmed these findings, demonstrating strong interactions with key active site residues through hydrogen bonding and π-π stacking. These results highlight the potential of thiazole-sulfonamide hybrids as a promising lead for the development of effective dual α-glucosidase/α-amylase inhibitors for the treatment of diabetes mellitus.

合成了一系列新的含噻唑类苯磺酰胺衍生物（1-14），并测定了其对α-葡萄糖苷酶和α-淀粉酶的体外抑制活性。与标准药物阿卡波糖相比，所有化合物均表现出显著的抑制潜力（IC50分别为38.45±0.80和11.12±0.15µM）。化合物7（3,4-二氯苯基衍生物）显示出有效的α-葡萄糖苷酶抑制作用（IC₅₀= 11.80±0.60µM），而化合物1（2-甲氧基衍生物）是最有效的α-淀粉酶抑制剂（IC₅₀= 5.30±0.20µM）。构效关系分析表明，氯基和硝基取代基作为吸电子基团，在芳香环上的特定位置具有较强的抑制作用。分子对接研究证实了这些发现，表明与关键活性位点残基通过氢键和π-π堆叠进行强相互作用。这些结果突出了噻唑-磺胺杂交体作为开发有效的α-葡萄糖苷酶/α-淀粉酶双重抑制剂治疗糖尿病的潜力。

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引用次数: 0

High-resolution simulated metal hydride pressure-concentration-temperature isotherm data with software 用软件模拟高分辨率金属氢化物压力-浓度-温度等温线数据

IF 2.7 Q2 Chemistry

Chemical Data Collections

Pub Date : 2025-10-01 Epub Date: 2025-08-12 DOI: 10.1016/j.cdc.2025.101202

Douw Gerbrand Faurie, Kasturie Premlall, Lawrence Kipyegon Koech

This article reports high-resolution data of T1.15Fe and V75Ti10Zr7.5Ni7.5 hydride-forming metals specifically. However, the data for LaNi4.8Sn0.2, LaNi4.9Sn0.1, and La0.8Ce0.2Ni5 have also been shared in the same repository. The data was generated using a model published by Lototskyy in 2016 and a computational solving method published by Faurie & Premlall in 2025. From this, MATLAB scripts were generated and used to generate the high-density isotherm data for dissemination. This article aims to make the high-resolution isotherm data and associated MATLAB scripts for segment calculations available to the broader scientific community. Sharing the isotherm data eliminates the need for the regeneration of the isotherm data for the specific metal hydrides. Furthermore, it enables the possible development of models by providing a larger dataset to consider. Especially for the future generation of metal hydride neural network isotherm models, which require large datasets.

本文详细报道了T1.15Fe和V75Ti10Zr7.5Ni7.5氢化物形成金属的高分辨率数据。但是，LaNi4.8Sn0.2、LaNi4.9Sn0.1和La0.8Ce0.2Ni5的数据也在同一个存储库中共享。这些数据是使用lototsky于2016年发布的模型和Faurie &； Premlall于2025年发布的计算求解方法生成的。以此为基础，生成MATLAB脚本，并使用MATLAB脚本生成高密度等温线数据进行传播。本文旨在为更广泛的科学界提供高分辨率等温线数据和相关的用于分段计算的MATLAB脚本。共享等温线数据消除了对特定金属氢化物的等温线数据再生的需要。此外，它通过提供更大的数据集来考虑，从而使模型的开发成为可能。特别是对于未来一代的金属氢化物神经网络等温线模型，这需要大量的数据集。

引用次数: 0

Effects of nano and micro reinforcements on the viscoelastic behavior and thermal stability of silicone rubber 纳米和微增强剂对硅橡胶粘弹性和热稳定性的影响

IF 2.7 Q2 Chemistry

Chemical Data Collections

Pub Date : 2025-10-01 Epub Date: 2025-07-30 DOI: 10.1016/j.cdc.2025.101201

Ehsan kianfar , Mazin Abdulhussein Beden , Ali shiaa Dagher , Seyed Mohammad Faghih

Carbon fiber, polypropylene fibers, TiO₂ nanoparticles, and SiO₂ nanoparticles were added to various RTV-4125 silicone rubber matrix composites in this research. Plain RTV-4125 silicone rubber was also used as a reference. The impacts of thermal stability and viscoelastic characteristics of additives on the silicone rubber were examined using TGA analyses. The degradation rates were found to be connected to the following samples: SR, SR/TiO₂, SR/SiO₂, SR/PP, and SR/C, in order of performance in TGA analysis, which was carried out within the temperature range of 25 to 700 °C. It was via this examination that the samples' maximum degradation temperatures (Tmax1 and Tmax2) and rates were determined. There was also measurement of the storage modulus and loss modulus. The optical and electron microscopy of the samples were studied to evaluate the morphology and structure, and Fourier Transform Infrared Spectroscopy to assess the functional groups and bonds within the structures. The findings show that adding additives to silicone rubber makes it more thermally stable, and that throughout a broad temperature range, the composite samples viscoelastic behavior is temperature independent.

在RTV-4125硅橡胶基复合材料中分别添加碳纤维、聚丙烯纤维、TiO2纳米粒子和SiO2纳米粒子。以普通RTV-4125硅橡胶为参考材料。采用热重分析方法考察了添加剂对硅橡胶热稳定性和粘弹性的影响。在25 ~ 700℃的温度范围内，降解速率依次与以下样品有关：SR、SR/TiO2、SR/SiO2、SR/PP和SR/C。通过这种检测，确定了样品的最大降解温度（Tmax1和Tmax2）和速率。还测量了存储模量和损耗模量。通过光学显微镜和电子显微镜对样品的形貌和结构进行了评价，并用傅里叶变换红外光谱对结构中的官能团和键进行了评价。研究结果表明，在硅橡胶中添加添加剂使其更热稳定，并且在很宽的温度范围内，复合样品的粘弹性行为与温度无关。

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引用次数: 0

Design, synthesis, biological assessment, and molecular docking of pyrrole-derived Bis-Schiff bases as potential urease inhibitors 吡咯衍生的双希夫碱作为潜在脲酶抑制剂的设计、合成、生物学评价和分子对接

IF 2.218 Q2 Chemistry

Chemical Data Collections

Pub Date : 2025-08-01 Epub Date: 2025-06-20 DOI: 10.1016/j.cdc.2025.101193

Qurat Ul Ain , Shawkat Hayat , Javed Khan , Hayat Ullah , Muhammad Taha , Urooba Khan , Misbah Ullah Khan , Fazal Rahim , Muhammad Nabi , Lala Gurbanova

A series of fifteen N-substituted pyrrole-based bis-Schiff bases (1–15) were synthesized and structurally confirmed using techniques such as ¹H NMR, ¹³C NMR, and HREI-MS. These compounds were assessed for urease inhibition activity. Except for analogues 1 and 6, all analogues showed inhibitory potential with IC₅₀ values ranging from 4.11 ± 0.10 to 28.22 ± 0.30 µM, compared to the standard drug thiourea (IC₅₀ = 21.86 ± 0.40 µM). Compounds 5, 9, 11, and 12 exhibited notably higher activity, with IC₅₀ values of 9.21 ± 0.10, 7.65 ± 0.11, 4.11 ± 0.10, and 5.36 ± 0.10 µM, respectively. Structure–activity relationship analysis indicated that the nature, number, and position of substituents on the phenyl ring significantly affected activity. Molecular docking studies further supported the observed biological results by revealing strong interactions of the most active compounds within the urease active site.

合成了15个n -取代吡咯基双希夫碱（1-15），并通过¹H NMR、¹³C NMR和HREI-MS等技术对其结构进行了确证。评价了这些化合物的脲酶抑制活性。除类似物1和6外，所有类似物都显示出抑制潜力，与标准药物硫脲（IC₅₀= 21.86±0.40µM）相比，IC₅₀值范围为4.11±0.10至28.22±0.30µM。化合物5、9、11和12表现出明显更高的活性，IC₅₀值分别为9.21±0.10、7.65±0.11、4.11±0.10和5.36±0.10µM。构效关系分析表明，苯基环上取代基的性质、数量和位置对活性有显著影响。分子对接研究进一步支持了观察到的生物学结果，揭示了脲酶活性位点内大多数活性化合物的强相互作用。

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引用次数: 0

Synthesis and biological evaluation of new 2,4,5-trisubstituted and 1,2,4,5-tetrasubstituted imidazole derivatives as antioxidant and antimicrobial agents 新型2,4,5-三取代和1,2,4,5-四取代咪唑衍生物的合成及生物学评价

IF 2.218 Q2 Chemistry

Chemical Data Collections

Pub Date : 2025-08-01 Epub Date: 2025-06-30 DOI: 10.1016/j.cdc.2025.101194

Sawsan K. Abbas , Lamyaa Salih Mahdi , Jihan Hameed Abdulameer

Imidazole derivatives have a wide range of applications in pharmaceutical chemistry and are studied as bioactive compounds in medicinal chemistry. Such as anti-depressant, anti-inflammatory, antiviral, antimicrobial, and antifungal properties. Two series of imidazole derivatives (1a-1f) and (2a-2f), were synthesized using a simple, highly versatile, and efficient protocol that utilized aspartic acid as a catalyst under reflex conditions, resulting in good to excellent yields. The structures of all prepared compounds were characterized using FT-IR, NMR (¹H & ¹³C) spectroscopic methods, and elemental analysis. All compounds were screened for their potential as antioxidant and antimicrobial agents. Among evaluated compounds, 1c, 1d, 2c, and 2d exhibit a predominant IC₅₀ in antioxidant assay compared to ascorbic acid as a standard drug. The screening for antibacterial activity and antifungal activity indicated that all compounds displayed good to excellent activities compared to the standard drugs. Therefore, this suggests their potential for developing new therapeutic drugs.

咪唑衍生物在药物化学中有着广泛的应用，作为生物活性化合物在药物化学中被研究。例如抗抑郁、抗炎、抗病毒、抗菌和抗真菌的特性。以天冬氨酸为催化剂，在反射条件下合成了两个系列的咪唑衍生物（1a-1f）和（2a-2f），得到了较好的收率。用FT-IR、NMR (1H &；13C)光谱方法和元素分析。所有化合物都被筛选为潜在的抗氧化和抗菌药物。在被评估的化合物中，1c、1d、2c和2d与抗坏血酸作为标准药物相比，在抗氧化试验中表现出显著的IC50。抑菌活性和抗真菌活性的筛选表明，与标准药物相比，所有化合物均具有良好至优异的抑菌活性。因此，这表明它们有潜力开发新的治疗药物。

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引用次数: 0

Investigation of the solubility of naphthalene Based nitro-derivatives in different strengths of sulfuric acid and temperatures 萘基硝基衍生物在不同强度硫酸和温度下的溶解度研究

IF 2.218 Q2 Chemistry

Chemical Data Collections

Pub Date : 2025-08-01 Epub Date: 2025-07-15 DOI: 10.1016/j.cdc.2025.101195

Jay Tailor, Nitin V. Bhate

The solubilities of 1,5-dinitronaphthalene (1,5-DNN), 1,8-dinitronaphthalene (1,8-DNN), and 1-nitronaphthalene (NN) in different strengths of sulfuric acid ( % w/w) were determined using isothermal saturation method. Measurements were conducted at six temperatures ranging from 308.15 K to 333.15 K. The solubility was found to increase with temperature for all the compounds. The relationship between solubility and acid strength exhibited anomalous behavior with nitro derivatives exhibiting a steep rise in solubility at higher strengths of acid. The experimental solubility data was correlated using modified Apelblat, λ-h, van't Hoff and NRTL models. Good agreement was observed between the model predictions and the experimental data, with the modified Apelblat equation giving the best fit. Mixing thermodynamic properties were calculated based on the NRTL model. The results indicate that the dissolution process for all the three compounds is spontaneous, endothermic, and entropy-driven across the range of acid strengths investigated.

采用等温饱和法测定了1,5-二硝基萘（1,5- dnn）、1,8-二硝基萘（1,8- dnn）和1-硝基萘（NN）在不同浓度硫酸（% w/w）中的溶解度。测量在308.15 K至333.15 K的六个温度范围内进行。发现所有化合物的溶解度随温度升高而增加。溶解度与酸强度之间的关系表现出异常行为，硝基衍生物在较高的酸强度下溶解度急剧上升。采用改进的Apelblat、λ-h、van't Hoff和NRTL模型对实验溶解度数据进行关联。模型预测结果与实验数据吻合较好，修正后的Apelblat方程拟合效果最好。基于NRTL模型计算了混合热力学性质。结果表明，在酸强度范围内，这三种化合物的溶解过程都是自发的、吸热的和熵驱动的。

引用次数: 0

Synthesis, In vitro biological evaluation and molecular modeling study of thiadiazole-sulphonamide hybrid derivatives as potential anti-Alzheimer agents 噻二唑-磺胺杂化衍生物的合成、体外生物学评价及分子模型研究

IF 2.218 Q2 Chemistry

Chemical Data Collections

Pub Date : 2025-08-01 Epub Date: 2025-06-18 DOI: 10.1016/j.cdc.2025.101192

Javed Khan , Hayat Ullah , Shawkat Hayat , Shahzad Ahmad Abbasi , Asmat Bibi , Kainat Bibi , Muhammad Nabi , Muhammad Saleem Khan , Lala Gurbanova , Kasim Sakran Abass

A series of thiadiazole-sulphonamide hybrid compounds (1–14) were synthesized, characterized through ¹HNMR, ¹³CNMR, HR-MS and evaluated against acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE) enzymes. All analogues exhibited inhibitory activity, with IC₅₀ values between 1.40 to 11.40 µM (against AChE), and 3.70 to 16.20 µM (against BuChE), as compared to standard drug Donepezil (IC₅₀ = 2.16 and 4.5 µM, respectively). Several analogues demonstrated superior activity such as 2, 7, and 10 showed strong dual inhibition, with IC₅₀ values of 2.10, 1.80, and 1.40 µM, respectively (AChE), and IC₅₀ values of 3.70 ± 0.30, 4.20 ± 0.20, and 4.40 ± 0.10 µM, respectively (BuChE). Structure–activity relationship analysis revealed that specific substituents played a key role in enhancing enzyme inhibition. Additionally, molecular docking studies provided further insight into the interactions of the most potent inhibitors with the active sites of the target enzymes, which supported the experimental findings.

合成了一系列噻二唑-磺胺杂化化合物（1-14），通过¹HNMR、¹³CNMR、HR-MS对其进行了表征，并对其乙酰胆碱酯酶（AChE）和丁酰胆碱酯酶（BuChE）进行了性能评价。所有类似物都表现出抑制活性，与标准药物多奈哌齐（IC₅₀分别= 2.16和4.5 μ M）相比，IC₅₀值在1.40至11.40 μ M（对AChE）和3.70至16.20 μ M（对BuChE）之间。几个类似物表现出优越的活性，如2,7和10表现出强烈的双重抑制作用，IC₅₀值分别为2.10,1.80和1.40µM (AChE)， IC₅₀值分别为3.70±0.30,4.20±0.20和4.40±0.10µM （BuChE）。构效关系分析表明，特异性取代基在增强酶抑制作用中起关键作用。此外，分子对接研究进一步深入了解了最有效的抑制剂与靶酶活性位点的相互作用，这支持了实验结果。

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引用次数: 0

An efficient synthesis of hybrid heterocyclic–fatty acid derivatives of 2-(1, 3-dioxoisindolin-2-yl) ethyl ester, biological evaluation and their molecular docking studies 高效合成杂化杂环脂肪酸衍生物2-（1,3 -二氧辛吲哚-2-基）乙酯，进行生物学评价及其分子对接研究

IF 2.218 Q2 Chemistry

Chemical Data Collections

Pub Date : 2025-08-01 Epub Date: 2025-07-16 DOI: 10.1016/j.cdc.2025.101196

Manohar Barla , Rajitha Nampally , Ampalam Venkata Snehalatha , Revanth Bathula , Kalyani Jatoth , Sandeepta Burgula , Ramchander Jadhav , Manohar Basude , Yadagiri Bhongiri

In this work, a series of 2(1, 3-dioxoisindolin-2-yl) ethyl esters were designed and synthesized in an efficient method by involving Phthalic anhydride using DMF and 2-amino ethanol to give 2-(2‑hydroxy ethyl)-1H-isoindole-1,3-(2H)‑dione. This compound was esterified with various long-chain fatty acids using DCC, and DMAP. IR, 1H, 13CNMR, and Mass spectral analysis confirmed the structures of the synthesized compounds. Molecular docking studies were evaluated for the synthesized derivatives against the HDAC7 protein for cancer treatment. All the compounds were tested in vitro against the MDA-MB 231, MCF-7, and HEK-231 cancer cell lines.

以邻苯二酸酐为原料，以DMF和2-氨基乙醇为原料，设计合成了一系列2（1,3-二氧杂吲哚-2-基）乙酯，得到了2-（2 -羟基乙基）- 1h -异吲哚-1,3-(2H) -二酮。该化合物通过DCC和DMAP与多种长链脂肪酸酯化。IR, 1H， 13CNMR和质谱分析证实了合成化合物的结构。对合成的抗HDAC7蛋白衍生物进行了分子对接研究。所有化合物在体外对MDA-MB 231， MCF-7和HEK-231癌细胞系进行了测试。

引用次数: 0

Hydrophobicity assessment of substituted imidazoles: Experimental log P values retrieved by high performance liquid chromatography 取代咪唑的疏水性评估：用高效液相色谱法检索实验对数P值

IF 2.218 Q2 Chemistry

Chemical Data Collections

Pub Date : 2025-06-01 Epub Date: 2025-05-26 DOI: 10.1016/j.cdc.2025.101191

María P. Elizalde-González, María R.G. Guevara-Villa, Emanuel Martínez-Peña, Alberto Quecholac-Rosales, Erick Ramírez

Imidazole derivatives are a wide group of organic compounds with applications in chemistry, medicine, biology, and material science. The physicochemical properties of these compounds have been reported in databases and literature; however, data of the important hydrophobicity descriptor log P are limited. The water solubility of imidazoles used as ligands is critical in the design of materials for ambient and electronic applications. In this study, the related descriptor log k_w,exper was obtained from reverse-phase high performance liquid chromatography (RP-HPLC) for a variety of alkyl and phenyl imidazoles and is supplied with the data article. Comparison with the calculated values of log P_pred and log k_w,pred from different sources is presented. Experimental values present a good linear relationship with log P_pred, and differences between isomers are clear in cases where software yields the same value.

咪唑衍生物是一类广泛应用于化学、医学、生物学和材料科学的有机化合物。这些化合物的理化性质已在数据库和文献中报道；然而，重要的疏水性描述符logp的数据有限。作为配体的咪唑的水溶性在环境和电子应用的材料设计中是至关重要的。在本研究中，通过反相高效液相色谱法（RP-HPLC）获得了各种烷基和苯基咪唑的相关描述符log kw，exp，并提供了数据文章。并与不同来源的测井功率和测井功率的计算值进行了比较。实验值与log Ppred呈良好的线性关系，在软件产生相同值的情况下，异构体之间的差异是明显的。

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引用次数: 0

NBO, NLO and TD-DFT study of homoleptic iron complex derived from dodecyl benzene sulfonate bidentate ligand 十二烷基苯磺酸双齿配体衍生同感铁配合物的NBO、NLO和TD-DFT研究

IF 2.218 Q2 Chemistry

Chemical Data Collections

Pub Date : 2025-06-01 Epub Date: 2025-03-06 DOI: 10.1016/j.cdc.2025.101186

Houari Brahim , Djebar Hadji , Zahia Zizi , Abdelkrim Guendouzi , Mostefa Boumediene

In this study, we investigated structural, optical, nonlinear optical and spectroscopic properties of iron ion coordinated with three bidentate ligands based on dodecyl benzene sulfonate (DBS) using DFT and TD-DFT methods. Coordination properties between iron ion and the three bidentate ligands were studied using NBO analysis. The interactions involved in the complexation were identified according to second order perturbation analysis of the NBO Fock matrix. UV–vis absorption spectra were simulated and investigated in term of NTO analyzes. It was found that the intense absorptions occur between phenyl and metal orbitals. The results show the complex exhibits efficient hyper-Rayleigh scattering hyperpolarizability. This investigation showed the potential of this complex based on DBS as nonlinear optical candidate.

本研究采用DFT和TD-DFT方法研究了十二烷基苯磺酸盐（DBS）与三种双齿配体配位的铁离子的结构、光学、非线性光学和光谱性质。用NBO分析研究了铁离子与三种双齿配体的配位性质。根据NBO Fock矩阵的二阶微扰分析，确定了络合过程中所涉及的相互作用。利用NTO分析方法对其紫外-可见吸收光谱进行了模拟和研究。发现在苯基轨道和金属轨道之间发生强烈的吸收。结果表明，该配合物具有高效的超瑞利散射和超极化特性。结果表明，该配合物具有作为非线性光学候选物的潜力。

引用次数: 0

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