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Chemical Profiling and In Vitro Assessment of Antioxidant and Antimicrobial Properties of Algerian Erica arborea L. Extracts, Strengthened by Molecular Modeling Analysis 阿尔及利亚艾瑞卡提取物的化学特征及抗氧化和抗菌性能体外评价,并通过分子模拟分析得到强化。
IF 3 4区 化学
ChemistryOpen Pub Date : 2026-08-04 DOI: 10.1002/open.70271
Amina Bramki, Ouided Benslama, Fatima Zohra Makhlouf, Anna Andolfi, Zineb Mokhbi, Selsabile Nedjaoum, Chawki Bensouici, Maria Michela Salvatore, Marco Masi
{"title":"Chemical Profiling and In Vitro Assessment of Antioxidant and Antimicrobial Properties of Algerian Erica arborea L. Extracts, Strengthened by Molecular Modeling Analysis","authors":"Amina Bramki,&nbsp;Ouided Benslama,&nbsp;Fatima Zohra Makhlouf,&nbsp;Anna Andolfi,&nbsp;Zineb Mokhbi,&nbsp;Selsabile Nedjaoum,&nbsp;Chawki Bensouici,&nbsp;Maria Michela Salvatore,&nbsp;Marco Masi","doi":"10.1002/open.70271","DOIUrl":"10.1002/open.70271","url":null,"abstract":"<p>This study aimed to valorize <i>Erica arborea</i> L. collected in Algeria by characterizing its chemical composition and assessing the biological potential of its organic extracts. The aerial nonflowering parts were extracted using solvents of increasing polarity, allowing evaluation of chemical and biological properties of extracts. Phytochemical assays revealed that the ethyl acetate (EtOAc) fraction contained the highest levels of total polyphenols (419.58 ± 1.89 µg GAE/mg), flavonoids (174.57 ± 1.93 µg QE/mg), and flavonols (61.64 ± 2.49 µg QE/mg). GC–MS profiling confirmed the presence of several bioactive constituents, supporting its rich chemical composition. Antioxidant activity highlighted the superiority of EtOAc extract, with IC<sub>50</sub> of 5.07 ± 0.63 μg/mL in the ABTS<sup>•+</sup> assay, 26.96 ± 1.16 μg/mL in the DPPH<sup>•</sup> assay, and an A<sub>0.5</sub> of 18.14 ± 0.57 μg/mL in the FRAP test, while the phenanthroline assay showed strong reducing power across all extracts (<i>A</i><sub>0.5</sub> = 1.25 ± 0.05–6.72 ± 0.15 μg/mL). Antimicrobial activity revealed that the EtOAc fraction exhibited notable activity against <i>Staphylococcus aureus</i> (19.33 ± 0.57 mm) and <i>Bacillus subtilis</i> (19.0 ± 1.0 mm), while all fractions showed antifungal activity against <i>Candida albicans</i> and <i>Fusarium oxysporum</i>. Molecular docking on xanthine oxidase and DNA gyrase (GyrA and GyrB) revealed favorable interactions of several metabolites, supporting the antioxidant and antibacterial activities observed experimentally.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":"15 8","pages":""},"PeriodicalIF":3.0,"publicationDate":"2026-08-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13435888/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148668441","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Ultrasmall Cyclodextrin-Based Nanogels as Drug Delivery Systems 超小环糊精纳米凝胶作为药物递送系统。
IF 3 4区 化学
ChemistryOpen Pub Date : 2026-08-04 DOI: 10.1002/open.70274
Andrea Cesari, Simona Braccini, Maria Antonietta Casulli, Kento Ishigaki, Takeshi Hashimoto, Takashi Hayashita, Dario Puppi, Fabio Bellina
{"title":"Ultrasmall Cyclodextrin-Based Nanogels as Drug Delivery Systems","authors":"Andrea Cesari,&nbsp;Simona Braccini,&nbsp;Maria Antonietta Casulli,&nbsp;Kento Ishigaki,&nbsp;Takeshi Hashimoto,&nbsp;Takashi Hayashita,&nbsp;Dario Puppi,&nbsp;Fabio Bellina","doi":"10.1002/open.70274","DOIUrl":"10.1002/open.70274","url":null,"abstract":"<p>Ultrasmall cyclodextrin-based nanogels (CDngs) crosslinked with ethylene glycol diglycidyl ether (EGDE) were tested as drug delivery systems for poorly water-soluble anticancer agents for the first time. Two compounds with well-established pharmacological activity but critical solubility limitations, i.e., Osthole and Combretastatin A-4 (CA-4), were selected to evaluate the encapsulation capacity and performance of the nanogel platform. After preliminary screening through experimental and docking investigation, CA-4 was chosen as the reference compound. Among the formulations developed, the CA-4/loaded nanogel displayed the highest encapsulation efficiency (EE%). Despite a less-than-ideal host–guest fit, the large cavity of γ-CD allows for efficient drug encapsulation and higher loading capacity. The optimized formulation was tested in vitro to assess both the biocompatibility of γ-CDngs, as well as the anticancer efficacy of CA-4 loaded γ-CD and γ-CDngs. We demonstrate that empty systems exhibit intrinsic biocompatibility, showing no cytotoxicity toward the A2780 cancer cell line under experimental conditions. Furthermore, the CA-4 loaded γ-CDngs retained and enhanced the cytotoxic properties of the free drug against this cell line, compared to the corresponding native γ-CD. Collectively, these findings validate CDngs as a promising and innovative platform for the delivery of hydrophobic anticancer molecules and support their potential for further therapeutic development.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":"15 8","pages":""},"PeriodicalIF":3.0,"publicationDate":"2026-08-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13437435/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148677032","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
InSe-Enabled Wearable Triboelectric Nanogenerator for Biomechanical Energy Harvesting and Motion Sensing 用于生物力学能量收集和运动传感的可穿戴摩擦电纳米发电机。
IF 3 4区 化学
ChemistryOpen Pub Date : 2026-08-04 DOI: 10.1002/open.70272
Sisi Wang, Yongwei Huang
{"title":"InSe-Enabled Wearable Triboelectric Nanogenerator for Biomechanical Energy Harvesting and Motion Sensing","authors":"Sisi Wang,&nbsp;Yongwei Huang","doi":"10.1002/open.70272","DOIUrl":"10.1002/open.70272","url":null,"abstract":"<p>Self-powered wearable sensors are highly desirable for continuous human motion monitoring, yet the development of flexible devices with high output performance and good environmental adaptability remains challenging. Herein, an InSe-based triboelectric nanogenerator (IS-TENG) is developed through a simple layer-by-layer assembly strategy using Kapton as the flexible substrate, aluminum foil as the electrode, PTFE as one triboelectric layer, and compacted InSe powders as the counterpart friction material. Benefiting from the effective interfacial contact and favorable charge-generation capability of the PTFE/InSe triboelectric pair, the fabricated IS-TENG delivers a high open-circuit voltage (<i>V</i><sub>OC</sub>) of 773 V, a short-circuit current (<i>I</i><sub>SC</sub>) of 35 μA, a transferred charge (<i>Q</i><sub>SC</sub>) of 229 nC, and a maximum output power of 465 μW. The device also exhibits reliable capacitor-charging capability, good cycling durability, and stable output under varying operating and environmental conditions. More importantly, it can function as a wearable self-powered sensor for finger tapping detection, motion-state recognition, and joint bending monitoring. These results demonstrate the promise of the IS-TENG for biomechanical energy harvesting and intelligent wearable motion sensing.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":"15 8","pages":""},"PeriodicalIF":3.0,"publicationDate":"2026-08-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13437657/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148676940","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Trifluoromethylation-Induced Lactonization: A Novel Transformation of Unsaturated Carboxylic Acids 三氟甲基化诱导内酯化:不饱和羧酸的一种新转化。
IF 3 4区 化学
ChemistryOpen Pub Date : 2026-08-02 DOI: 10.1002/open.70273
Attila M. Remete
{"title":"Trifluoromethylation-Induced Lactonization: A Novel Transformation of Unsaturated Carboxylic Acids","authors":"Attila M. Remete","doi":"10.1002/open.70273","DOIUrl":"10.1002/open.70273","url":null,"abstract":"<p>Fluorinated drugs are highly important, and one of their common structural motifs is the trifluoromethyl group. As a result, there is an increasing demand for new or improved synthetic pathways toward trifluoromethylated compounds. One such route, developed less than one and a half decades ago, is trifluoromethylation-induced lactonization of unsaturated carboxylic acids. Initial successes (including the only known enantioselective protocol for this reaction) were achieved using Togni's reagent II in the presence of a Cu(I) catalyst (mechanism: radical trifluoromethylation, then Cu-assisted lactonization), then the focus shifted to photocatalytic methods (mechanism: radical trifluoromethylation, single-electron oxidation, then lactonization). Later, electrocatalytic methods were developed too (mechanism: radical trifluoromethylation, single-electron oxidation, then lactonization). Recently, the first CF<sub>3</sub><sup>+</sup> transfer-induced lactonization was finally realized as well. The purpose of this review is to provide a comprehensive overview of the current state of this field of research. First, the importance of trifluoromethylation, CF<sub>3</sub>-containing drugs, and lactonizations is explained briefly. Then, possible reaction mechanisms of trifluoromethylation-induced lactonizations are discussed. Finally, I will present known trifluoromethylative lactonizations, grouped according to their mechanisms and the type of chemistry involved.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":"15 8","pages":""},"PeriodicalIF":3.0,"publicationDate":"2026-08-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13429473/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148663441","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
In Vivo Evaluation of Psoralen in a Copper Sulfate–Induced Chick (Gallus gallus domesticus) Emesis Model and In Silico Analysis of Its Interaction With D2, 5-HT3A, and Muscarinic Receptors 补骨脂素在硫酸铜诱导鸡呕吐模型中的体内作用及其与D2、5- ht3a和毒菌碱受体相互作用的计算机分析
IF 3 4区 化学
ChemistryOpen Pub Date : 2026-07-26 DOI: 10.1002/open.70267
Kishor Chandra, Sharif Uddin Bahar, Khadija Akter, Mst Muslima Khatun, Samiran Sadhukhan, Progna Saha Puja, Fazley Rohan, Md Shimul Bhuia, Mohammed Alfaifi, Faisal H. Altemani, Faisal Alsenani, Salehin Sheikh, Muhammad Torequl Islam
{"title":"In Vivo Evaluation of Psoralen in a Copper Sulfate–Induced Chick (Gallus gallus domesticus) Emesis Model and In Silico Analysis of Its Interaction With D2, 5-HT3A, and Muscarinic Receptors","authors":"Kishor Chandra,&nbsp;Sharif Uddin Bahar,&nbsp;Khadija Akter,&nbsp;Mst Muslima Khatun,&nbsp;Samiran Sadhukhan,&nbsp;Progna Saha Puja,&nbsp;Fazley Rohan,&nbsp;Md Shimul Bhuia,&nbsp;Mohammed Alfaifi,&nbsp;Faisal H. Altemani,&nbsp;Faisal Alsenani,&nbsp;Salehin Sheikh,&nbsp;Muhammad Torequl Islam","doi":"10.1002/open.70267","DOIUrl":"10.1002/open.70267","url":null,"abstract":"<p>Psoralen (PSN), a naturally occurring furocoumarin, was evaluated for its antiemetic potential using integrated in vivo and in silico approaches, considering the limitations of currently available antiemetic agents. The antiemetic activity of PSN was investigated in a copper sulfate–induced emesis model using 2-day-old chicks (<i>Gallus gallus domesticus</i>). A dose-dependent experimental design was employed with PSN (5, 10, and 20 mg/kg), alongside standard antiemetics (domperidone 6 mg/kg, ondansetron (OND) 5 mg/kg, and hyoscine 21 mg/kg) and combination treatments. Latency to first retch and total retching episodes were recorded, and percentage inhibition was calculated. Molecular docking was performed against D<sub>2</sub>, D<sub>3</sub>, 5-HT<sub>3A</sub>, and muscarinic (M<sub>1</sub>–M<sub>5</sub>) receptors. ADMET and toxicity profiles were predicted using SwissADME and ProTox-3.0. PSN produced a significant, dose-dependent reduction in retching. The 20 mg/kg dose showed 65.60% inhibition of retches compared to control. Combination treatment with OND further enhanced inhibition (65.60%). Docking analysis revealed that PSN exhibited the strongest binding affinity toward the D<sub>2</sub> receptor (−8.8 kcal/mol), followed by M<sub>5</sub> (−8.1 kcal/mol) and 5-HT<sub>3A</sub> (−7.7 kcal/mol). Pharmacokinetic prediction indicated high gastrointestinal absorption and favorable drug-likeness properties. PSN demonstrates significant antiemetic activity in a validated chick emesis model, supported by moderate binding affinity toward key emesis-related receptors. While docking findings suggest possible receptor interactions, further mechanistic and translational studies are required to confirm the molecular basis of its activity.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":"15 8","pages":""},"PeriodicalIF":3.0,"publicationDate":"2026-07-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13402100/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148590561","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A Systematic Study of Auxochrome Effects on Fluorescence Under Conditions of Varying Temperature, pH, or Viscosity: Photo-induced electron transfer and Twisted Intramolecular Charge Transfer 不同温度、pH值或粘度条件下生长素对荧光的影响的系统研究:光诱导的电子转移和扭曲的分子内电荷转移
IF 3 4区 化学
ChemistryOpen Pub Date : 2026-07-21 DOI: 10.1002/open.70264
Amina Bibi, Rebecca Puntorieri, Simon Wheeler
{"title":"A Systematic Study of Auxochrome Effects on Fluorescence Under Conditions of Varying Temperature, pH, or Viscosity: Photo-induced electron transfer and Twisted Intramolecular Charge Transfer","authors":"Amina Bibi,&nbsp;Rebecca Puntorieri,&nbsp;Simon Wheeler","doi":"10.1002/open.70264","DOIUrl":"https://doi.org/10.1002/open.70264","url":null,"abstract":"<p>It is well understood that the intensity of light emission from fluorescent molecules is affected by numerous factors including the activity of nonradiative decay pathways. Prominent among these are two intramolecular processes—photoinduced electron transfer (PET) and twisted intramolecular charge transfer (TICT). However, the variation of these quenching pathways with environmental parameters has never been systematically studied. We combine eight amine auxochromes with three fluorogenic cores to produce a matrix of 24 compounds and then examine their fluorescence while varying temperature, pH, or viscosity. We show that the activity of both PET and TICT is increased at higher temperatures, that PET can be blocked at low pH values while TICT is largely unaffected, and that increasing viscosity disrupts both pathways. This work will enhance our ability to design fluorescent molecules that are sensitive to key environmental parameters.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":"15 8","pages":""},"PeriodicalIF":3.0,"publicationDate":"2026-07-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/open.70264","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148534020","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Competitive Interfacial Partitioning in Cetyltrimethylammonium Bromide Self-Assembly: A Coarse-Grained Study Across Deep Eutectic Solvents 十六烷基三甲基溴化铵自组装中的竞争性界面分配:深共晶溶剂的粗粒度研究
IF 3 4区 化学
ChemistryOpen Pub Date : 2026-07-21 DOI: 10.1002/open.70259
Petteri A. Vainikka, Karen J. Edler
{"title":"Competitive Interfacial Partitioning in Cetyltrimethylammonium Bromide Self-Assembly: A Coarse-Grained Study Across Deep Eutectic Solvents","authors":"Petteri A. Vainikka,&nbsp;Karen J. Edler","doi":"10.1002/open.70259","DOIUrl":"https://doi.org/10.1002/open.70259","url":null,"abstract":"<p>Understanding surfactant self-assembly in deep eutectic solvents (DES) is fundamentally challenging, and computational efforts for in silico screening are frequently hampered by the computational expense of all-atom simulations. To circumvent these limitations, we present newly parameterized and rigorously validated coarse-grained Martini 3 models for the cetyltrimethylammonium (CTA) cation and glycerol. We deploy these models to unravel the anomalous phase behavior of cetyltrimethylammonium bromide (CTAB), which forms stable micelles in Glyceline (2:1 mixture of glycerol and choline chloride) but is macroscopically insoluble in the urea-based DES, Reline (2:1 mixture of urea and choline chloride). By simulating surfactant titration across a mixed Glyceline-to-Reline gradient, we analyze solvent–component interactions with the micelles. Thermodynamic and spatial distribution analyses (MDDF, RDF, <span></span><math></math>, and SDF) reveal that this solvophobic effect is not electrostatically driven by the static choline cations. Rather, it is dictated by the competitive interfacial partitioning of the hydrogen-bond donors. While dilute urea acts as an aggressive cosurfactant, increasing bulk urea concentrations trigger a thermodynamic bulk reclamation mechanism: the highly cohesive urea-choline chloride network pulls urea away from the CTA headgroups, stripping the primary solvation shell and driving macroscopic precipitation. Ultimately, this demonstrates coarse-grained molecular dynamics as a powerful, predictive in silico screening tool for solvent-directed assembly.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":"15 8","pages":""},"PeriodicalIF":3.0,"publicationDate":"2026-07-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/open.70259","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148534021","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Controlled Synthesis and Enhanced Photocatalytic Performance of MgAl2O4 Spinel Nanopowders for Environmental Applications 环境应用中MgAl2O4尖晶石纳米粉体的控制合成及增强光催化性能。
IF 3 4区 化学
ChemistryOpen Pub Date : 2026-07-20 DOI: 10.1002/open.70263
Yousra Taoudi, Hicham Oudghiri Hassani, Souad Rakass, Brahim El Bali, Mohammed Lachkar, Khalil Azzaoui, Belkheir Hammouti, Lamy Mamdoh Mohamed Hamed, Ahmed El-Harairy
{"title":"Controlled Synthesis and Enhanced Photocatalytic Performance of MgAl2O4 Spinel Nanopowders for Environmental Applications","authors":"Yousra Taoudi,&nbsp;Hicham Oudghiri Hassani,&nbsp;Souad Rakass,&nbsp;Brahim El Bali,&nbsp;Mohammed Lachkar,&nbsp;Khalil Azzaoui,&nbsp;Belkheir Hammouti,&nbsp;Lamy Mamdoh Mohamed Hamed,&nbsp;Ahmed El-Harairy","doi":"10.1002/open.70263","DOIUrl":"10.1002/open.70263","url":null,"abstract":"<p>Nanopowders of magnesium aluminate spinel (MgAl<sub>2</sub>O<sub>4</sub>) were produced using a solid-state approach, involving a reaction between magnesium nitrate, aluminum nitrate, and oxalic acid. The synthesized nanomaterials’ structural, morphological, and catalytic properties were examined by XRD, FTIR, TGA, SEM, EDX, BET, and TEM analyses. To evaluate their catalytic performance, the photocatalytic degradation of Rhodamine B (RhB) dye under Xenon lamp irradiation was investigated. Therefore, the combined application of photocatalysis and adsorption processes has proven to be highly effective for removing RhB from aqueous solutions. Notably, the highest removal efficiency, reaching 95% after 120 min, was obtained through photocatalytic degradation under Xe lamp irradiation.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":"15 8","pages":""},"PeriodicalIF":3.0,"publicationDate":"2026-07-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/open.70263","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148519772","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Engineering 2,4,6-Triaminopyrimidine-Functionalized Fumed Silica for Highly Selective Hg2+ Detection: Spectroscopic and Theoretical Elucidations 工程2,4,6-三氨基嘧啶功能化气相二氧化硅高选择性检测Hg2+:光谱和理论解释。
IF 3 4区 化学
ChemistryOpen Pub Date : 2026-07-17 DOI: 10.1002/open.70257
Ghodsi Mohammadi Ziarani, Fatemeh Soleymani, Zahra Panahande, Zahra Ahmadi, Alireza Badiei, Senem Akkoc, Mehran Feizi-Dehnayebi
{"title":"Engineering 2,4,6-Triaminopyrimidine-Functionalized Fumed Silica for Highly Selective Hg2+ Detection: Spectroscopic and Theoretical Elucidations","authors":"Ghodsi Mohammadi Ziarani,&nbsp;Fatemeh Soleymani,&nbsp;Zahra Panahande,&nbsp;Zahra Ahmadi,&nbsp;Alireza Badiei,&nbsp;Senem Akkoc,&nbsp;Mehran Feizi-Dehnayebi","doi":"10.1002/open.70257","DOIUrl":"10.1002/open.70257","url":null,"abstract":"<p>Hg<sup>2+</sup> ions are highly toxic, persistent, and bioaccumulative heavy metal pollutants that pose a serious threat to human health, making the development of highly sensitive and selective chemosensors for their detection essential. In this research, a new hybrid material, fumed-Si-Pr-TAP, was prepared by stepwise functionalization of fumed-silica with 3-(chloropropyl)trimethoxysilane and 2,4,6-triaminopyrimidine (TAP). The prepared material was fully characterized using various techniques, including Fourier transform infrared (FT-IR), thermogravimetric analysis (TGA), N<sub>2</sub> adsorption–desorption analysis, scanning electron microscopy (SEM), and energy dispersive X-ray spectrometry (EDX). The sensing studies revealed that this material can detect Hg<sup>2+</sup> ions with good selectivity and an acceptable detection limit of 3 × 10<sup>−7</sup> M in ethanolic media. This improved performance is attributed to the presence of nitrogen-rich TAP moieties on the fumed silica surface, which act as highly efficient coordination sites, making this hybrid compound outstanding for advanced chemosensor applications. Density functional theory calculations were carried out to better understand the interaction between the Pr-TAP ligand and Hg<sup>2+</sup> ions at the molecular level. The optimized structures and electrostatic analyses reveal that nitrogen-rich regions serve as the primary binding sites, supporting strong coordination with mercury. Changes in the electronic structure, particularly the reduced HOMO–LUMO gap upon complex formation, highlight an increase in chemical reactivity that underpins the sensing behavior.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":"15 8","pages":""},"PeriodicalIF":3.0,"publicationDate":"2026-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/open.70257","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148469496","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Zeolitic Imidazolate Framework-8 in Piezo-Assisted Mechanochemical Oxidation Reactions 压电辅助机械化学氧化反应中的咪唑酸分子筛骨架-8。
IF 3 4区 化学
ChemistryOpen Pub Date : 2026-07-17 DOI: 10.1002/open.70265
Shadi Asgari, Ghodsi Mohammadi Ziarani, Aylar Naderahmadian, Alireza Badiei, Senem Akkoc, Mehran Feizi-Dehnayebi
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