ChemistryOpen最新文献_第2页

Mercury Removal by Carbon Materials with Emphasis on the SO₂-Porosity Relationship. 碳材料除汞的研究——以二氧化硫-孔隙率关系为重点。

IF 2.5 4区化学

ChemistryOpen Pub Date : 2025-07-15 DOI: 10.1002/open.202500190

Maria Antonia López-Antón, Lucia López-Toyos, Sara F Villanueva, Elena Rodríguez, Roberto García, Maria Rosa Martínez-Tarazona, Ana Arenillas

{"title":"Mercury Removal by Carbon Materials with Emphasis on the SO2-Porosity Relationship.","authors":"Maria Antonia López-Antón, Lucia López-Toyos, Sara F Villanueva, Elena Rodríguez, Roberto García, Maria Rosa Martínez-Tarazona, Ana Arenillas","doi":"10.1002/open.202500190","DOIUrl":"https://doi.org/10.1002/open.202500190","url":null,"abstract":"Mercury is a pollutant of great global concern. Although numerous studies have been carried out for its removal from energy production processes, there are still some gaps in this field that must be filled to improve the development of adsorbents/catalysts capable of retaining it. In this study, a model material with controlled pore structure is developed to evaluate the effect of pore structure on SO2 tolerance during Hg0 adsorption. The carbon material is loaded with different active species of iron. The results show that hematite is the reactive iron species for Hg capture. In contrast to the general assumption, a well-developed microporosity is not the only textural parameter that should be considered to improve flue gas Hg retention. In fact, highly microporous materials are prone to SO2 poisoning. Therefore, the role of porosity in mercury capture in the presence of SO2 must be evaluated from a new perspective, taking into account the textural characteristics as a whole. The developed model demonstrates that a carbonized material can be as effective for mercury removal as a more expensive activated carbon material, responding to the growing demand for cost-effective technologies.","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":" ","pages":"e2500190"},"PeriodicalIF":2.5,"publicationDate":"2025-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144636317","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Front Cover: Revisiting Fused-Pyrrolo-1,10-Phenanthroline Derivatives: Novel Transformations and Stability Studies (ChemistryOpen 7/2025) 封面：重述融合吡咯-1,10-菲罗啉衍生物：新的转化和稳定性研究（ChemistryOpen 7/2025）

IF 2.5 4区化学

ChemistryOpen Pub Date : 2025-07-14 DOI: 10.1002/open.70009

Cristina M. Al Matarneh, Alina Nicolescu, Sergiu Shova, Mircea Apostu, Razvan Puf, Francesca Mocci, Aatto Laaksonen, Ionel I. Mangalagiu, Ramona Danac

引用次数: 0

Carbon Nanotube-Supported Mo, Ni, and Co Nitrides as Stable Catalysts for Levulinic Acid Conversion: Influence of Metal-Nitrogen Interactions and Confinement Effects. 碳纳米管负载的Mo， Ni和Co氮化物作为乙酰丙酸转化的稳定催化剂：金属-氮相互作用和约束效应的影响。

IF 2.5 4区化学

ChemistryOpen Pub Date : 2025-07-14 DOI: 10.1002/open.202500291

Ivet Pafian, Jorge Noé Díaz de León, Juan Seguel, Néstor Escalona, Gina Pecchi, Carla Herrera, Catherine Sepulveda

{"title":"Carbon Nanotube-Supported Mo, Ni, and Co Nitrides as Stable Catalysts for Levulinic Acid Conversion: Influence of Metal-Nitrogen Interactions and Confinement Effects.","authors":"Ivet Pafian, Jorge Noé Díaz de León, Juan Seguel, Néstor Escalona, Gina Pecchi, Carla Herrera, Catherine Sepulveda","doi":"10.1002/open.202500291","DOIUrl":"https://doi.org/10.1002/open.202500291","url":null,"abstract":"Transition metal nitrides (MxNy, where M = Mo, Ni, or Co) supported on carbon nanotubes (CNTs) are synthesized and evaluated as catalysts for the conversion of levulinic acid at 250 °C and 50 bar H2. The catalysts are extensively characterized by N2 physisorption, XRD, TEM, FT-IR, H2-TPR, NH3-TPD, 2-propanol conversion, and XPS. Among the series, the Mo2N/CNT catalyst exhibits stronger metal-support interaction, smaller particle size, and more pronounced confinement within the CNT structure. This is attributed to the higher Mo-N bond strength compared to Ni-N and Co-N, which also influence the density and strength of surface acid sites. In contrast, the Ni3N/CNT catalyst displays the highest catalytic activity and is associated with smaller nitride particles located on the external CNT surface. The Co4N/CNT catalyst shows intermediate behavior. Product selectivity is primarily governed by the presence of surface nitride and oxynitride species, rather than the specific nature of the transition metal. These findings highlight the role of metal-support interactions and active phase dispersion in the design of stable, nonnoble metal catalysts for biomass-derived platform molecule conversions.","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":" ","pages":"e2500291"},"PeriodicalIF":2.5,"publicationDate":"2025-07-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144625407","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

In-Silico Exploration of the StreptomeDB Database for Potential Irreversible DprE1 Inhibitors toward Antitubercular Treatment. StreptomeDB数据库中潜在不可逆DprE1抑制剂抗结核治疗的计算机探索

IF 2.5 4区化学

ChemistryOpen Pub Date : 2025-07-14 DOI: 10.1002/open.202500237

Doaa G M Mahmoud, Gamal A H Mekhemer, Mohamed-Elamir F Hegazy, Jabir H Al-Fahemi, Mahmoud A A Ibrahim

{"title":"In-Silico Exploration of the StreptomeDB Database for Potential Irreversible DprE1 Inhibitors toward Antitubercular Treatment.","authors":"Doaa G M Mahmoud, Gamal A H Mekhemer, Mohamed-Elamir F Hegazy, Jabir H Al-Fahemi, Mahmoud A A Ibrahim","doi":"10.1002/open.202500237","DOIUrl":"https://doi.org/10.1002/open.202500237","url":null,"abstract":"Tuberculosis (TB) is one of the most fatal infectious diseases. Decaprenylphosphoryl-D-ribose oxidase (DprE1), one of the key enzymes in the synthesis of arabinogalactan and lipoarabinomannan, has become a focal point for anti-TB drug discovery. An investigation of the StreptomeDB database, an extensive collection of natural products from Streptomyces species, yielded 63 nitro-containing compounds with strong potential as masked electrophiles for covalent inhibitors. The compounds are prepared and screened against DprE1. The reliability of AutoDock 4.2.6 software in predicting the covalent docking scores and poses of the DprE1 inhibitors is evaluated. StreptomeDB compounds exhibiting covalent docking scores lower than PBTZ169, the reference inhibitor, against DprE1 (calc. -7.8 kcal mol-1) are recognized and underwent molecular dynamics simulations, succeeded by estimations of MM-GBSA binding energies. According to the MM-GBSA results obtained after 300 ns MDS, hydroxythaxtomin A and lajollamycin B exhibited better binding affinities against DprE1 with <math> <semantics><mrow><mo>Δ</mo> <msub><mi>G</mi> <mrow><mtext>binding</mtext></mrow> </msub> </mrow> <annotation>$Delta G_{text{binding}}$</annotation></semantics> </math> values of -51.2 and -50.5 kcal mol-1, respectively, compared to PBTZ169 (calc. -49.3 kcal mol-1). Post-MD analyses are conducted to examine the stability and affinity of the identified StreptomeDB compounds with DprE1. Robust bioavailability and drug-likeness characteristics are expected for the investigated StreptomeDB compounds. These findings unveiled promising inhibitory activity for hydroxythaxtomin A and lajollamycin B against DprE1.","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":" ","pages":"e2500237"},"PeriodicalIF":2.5,"publicationDate":"2025-07-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144625408","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Synthesis of Sulfated Sn-Zr Mesoporous Catalysts for the Selective Dehydration of Hexose-Type Monosaccharides. 硫酸化Sn-Zr介孔催化剂的合成及其对己糖型单糖选择性脱水的影响。

IF 2.5 4区化学

ChemistryOpen Pub Date : 2025-07-13 DOI: 10.1002/open.202400480

Eliana Diguilio, Horacio Falcón, Marcelo E Domine, María Laura Martínez

{"title":"Synthesis of Sulfated Sn-Zr Mesoporous Catalysts for the Selective Dehydration of Hexose-Type Monosaccharides.","authors":"Eliana Diguilio, Horacio Falcón, Marcelo E Domine, María Laura Martínez","doi":"10.1002/open.202400480","DOIUrl":"https://doi.org/10.1002/open.202400480","url":null,"abstract":"Synthesis of combined Brønsted and Lewis acid sites in SBA-15 by Zr and Sn incorporation onto the mesoporous support, followed by a sulfation procedure to get enhanced acid catalysts for fructose-to-5-hydroxymethylfurfural (HMF) selective dehydration, is here studied. Different preparation methods are used to attain the Sulfated Sn-Zr-SBA-15 material with adequate combination of Brönsted and Lewis acidity. Samples are characterized by using different analytical and spectroscopic techniques, results indicating a correlation between the preparation procedure and the acid characteristics of the materials. The latter are evaluated in the catalytic conversion of concentrated fructose solutions (30 wt%) into HMF in a biphasic system (water + iso-butylketone/2-butanol). The most efficient catalyst, SO4/Sn-Zr-SBA-15 (Zr/Sn molar ratio = 1.98), yields ≥ 70% HMF at a substrate conversion of ≈90% under optimal reaction conditions (150 °C for 120 min.), these results being particularly relevant when considering the higher initial fructose concentrations here used compared to those typically employed in previous reports. This catalyst exhibits a higher ratio of Bronsted/Lewis (B//L) acid sites of moderate strength and a lower density of acid sites compared to the other catalytic samples evaluated, mainly due to the presence of well-dispersed tin and zirconium species, as well as to the enhanced acidic properties provided by sulfate groups in the material.","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":" ","pages":"e2400480"},"PeriodicalIF":2.5,"publicationDate":"2025-07-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144625409","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Synthesis, Anticancer Evaluation, and Molecular Docking of Novel Thiazolobenzimidazole-Thiazole Hybrids as Potent Colon Cancer Inhibitors. 新型噻唑苯并咪唑-噻唑类结肠癌抑制剂的合成、抗癌评价及分子对接

IF 2.5 4区化学

ChemistryOpen Pub Date : 2025-07-11 DOI: 10.1002/open.202500288

Bader Huwaimel, Amr S Abouzied, Magdi E A Zaki, Abdulwahab Alamri, Basant Farag, Saad Alqarni, Sobhi M Gomha

{"title":"Synthesis, Anticancer Evaluation, and Molecular Docking of Novel Thiazolobenzimidazole-Thiazole Hybrids as Potent Colon Cancer Inhibitors.","authors":"Bader Huwaimel, Amr S Abouzied, Magdi E A Zaki, Abdulwahab Alamri, Basant Farag, Saad Alqarni, Sobhi M Gomha","doi":"10.1002/open.202500288","DOIUrl":"https://doi.org/10.1002/open.202500288","url":null,"abstract":"In this study, a series of novel benzimidazothiazole-thiazole hybrids is synthesized via the condensation of 2-(1-(3-methylbenzoimidazo[2,1-b]thiazol-2-yl)ethylidene)hydrazine-1-carbothioamide with various hydrazonoyl halides and α-halo compounds. Structural elucidation is confirmed by infrared, nuclear magnetic resonance (NMR), mass spectrometry (MS), and elemental analysis. The anticancer activities of the synthesized compounds are assessed against the HCT-116 colon carcinoma cell line using the MTT assay, where compound 16b exhibits the strongest cytotoxic effect (IC50 = 4.31 ± 1.07 μM), outperforming the reference drug doxorubicin (IC50 = 7.05 ± 0.49 μM). Compounds 16a, 12, and 10a also demonstrate potent activity (IC50 < 7.1 μM). Molecular docking studies against the colon cancer protein target 6MTU reveal that these active compounds, especially 16b, form stable interactions through key hydrogen bonding and π-type interactions, with binding energies more favorable than doxorubicin. Additionally, in silico ADMET analysis highlights excellent absorption (up to 100%), moderate distribution, CYP450 interactions, and no predicted skin sensitization toxicity. These results position compound 16b as a promising lead molecule for further preclinical development as a targeted colon cancer therapy.","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":" ","pages":"e2500288"},"PeriodicalIF":2.5,"publicationDate":"2025-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144607639","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Perspective on Theoretical Modeling of Soft Molecular Machines and Devices: A Fusion of Data-Driven Approaches with Traditional Computational Chemistry Algorithms. 软体分子机器和装置的理论建模展望：数据驱动方法与传统计算化学算法的融合。

IF 2.5 4区化学

ChemistryOpen Pub Date : 2025-07-09 DOI: 10.1002/open.202500229

Costantino Zazza, Nico Sanna, Stefano Borocci, Felice Grandinetti

{"title":"Perspective on Theoretical Modeling of Soft Molecular Machines and Devices: A Fusion of Data-Driven Approaches with Traditional Computational Chemistry Algorithms.","authors":"Costantino Zazza, Nico Sanna, Stefano Borocci, Felice Grandinetti","doi":"10.1002/open.202500229","DOIUrl":"https://doi.org/10.1002/open.202500229","url":null,"abstract":"The design of complex molecular machines and devices represents one of the most ambitious frontiers in nanotechnology, synthetic chemistry, and molecular engineering. These intricate systems, inspired by biological machines, require precise control over atomic and electronic interactions to achieve desired functionalities. Theoretical modeling plays a crucial role in this process, offering predictive insights into molecular behavior, guiding experimental design, and optimizing performance. Methods such as density functional theory, quantum theory of atoms in molecules coupled with widely adopted and distinctive visualization methods, molecular dynamics simulations, and quantum mechanical/molecular mechanical hybrid approaches provide analytical information into the stability in terms of mutual chemical interactions and conformational shaping of flexible supramolecular aggregates for nanotechnological applications. Theoretical approaches also facilitate interdisciplinary integration, bridging chemistry, physics, and materials science to create conceptually hybrid devices with enhanced performance. Machine learning and artificial intelligence are now being incorporated into theoretical modeling, accelerating the discovery and refinement of novel molecular architectures. This fusion of data-driven approaches with traditional computational chemistry algorithms is expected to revolutionize the design paradigm of soft molecular machines and devices.","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":" ","pages":"e2500229"},"PeriodicalIF":2.5,"publicationDate":"2025-07-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144599535","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Triphenylphosphine-Catalyzed Synthesis of β-Thiopropionate Thioesters or Esters via the Reaction of Maleic Anhydride with Thiols and Alcohols. 三苯基膦催化马来酸酐与硫醇和醇反应合成β-硫丙酸硫酯或酯。

IF 2.5 4区化学

ChemistryOpen Pub Date : 2025-07-07 DOI: 10.1002/open.202500089

Hamed Ahmadi, Sepideh Abbasifard, Najmeh Nowrouzi, Mohammad Abbasi

引用次数: 0

Voltammmetric Assessment and Examination of the Interactions between Levetiracetam and DNA: Experimental Research, Molecular Docking, and Modeling Studies. 左乙拉西坦与DNA相互作用的伏安评估与检验：实验研究、分子对接与模型研究。

IF 2.5 4区化学

ChemistryOpen Pub Date : 2025-07-03 DOI: 10.1002/open.202500191

Abdullah Al Faysal, Pelin Şenel, Taner Erdoğan, Ayşegül Gölcü

{"title":"Voltammmetric Assessment and Examination of the Interactions between Levetiracetam and DNA: Experimental Research, Molecular Docking, and Modeling Studies.","authors":"Abdullah Al Faysal, Pelin Şenel, Taner Erdoğan, Ayşegül Gölcü","doi":"10.1002/open.202500191","DOIUrl":"https://doi.org/10.1002/open.202500191","url":null,"abstract":"Levetiracetam (LEV) is an innovative antiepileptic medication utilized for the management of diverse seizure types associated with epilepsy. The present study aims to elucidate the molecular interaction mechanisms between LEV and fish sperm DNA (dsDNA) through a combination of spectroscopic techniques, viscosity measurements, and molecular docking analyses. Spectroscopic investigations, including UV absorption and fluorescence, confirm the formation of a complex between LEV and dsDNA. The groove binding process is indicated by the measured binding constant. Viscosity, dye-displacement test, and DNA thermal denaturing investigations are used to confirm these results. Docking studies further verify the results, which show that LEV is linked to the minor groove of dsDNA. Furthermore, an LEV-dsDNA biosensor for low-concentration LEV detection using the differential pulse voltammetry technique is created. A sensitive determination of LEV in pH 4.80 acetate buffer is made possible by the voltammetric examination of the peak current drop in the deoxyguanosine (dGuo) oxidation signals that resulted from the interaction between LEV and dsDNA. The oxidation signals of dGuo demonstrate a linear correlation within the concentration range of 2.5-20 μM LEV. The limit of detection and limit of determination are found to be 0.70 and 2.31 μM, respectively.","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":" ","pages":"e2500191"},"PeriodicalIF":2.5,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144552474","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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

Recent Developments in Organic Radical Inclusion in MOFs and Radical MOFs. 有机自由基包合mof和自由基mof的研究进展。

IF 2.5 4区化学

ChemistryOpen Pub Date : 2025-07-01 DOI: 10.1002/open.202500069

Christophe Adrien Ndamyabera, Henrietta Wakuna Langmi

{"title":"Recent Developments in Organic Radical Inclusion in MOFs and Radical MOFs.","authors":"Christophe Adrien Ndamyabera, Henrietta Wakuna Langmi","doi":"10.1002/open.202500069","DOIUrl":"https://doi.org/10.1002/open.202500069","url":null,"abstract":"Organic radicals are attractive materials due to their structures which contain unpaired electrons susceptible to charge transfer upon excitation. They possess potential properties such as optical properties, magnetism, and electrical conductivity. However, they are usually unstable impeding their further advancement and application. Organic radicals can serve as guest molecules in porous solids specifically metal-organic frameworks (MOFs) thereby gaining stability. MOFs are of interest due to their potential properties including large surface area and high adsorption capacity. Apart from their incorporation to form organic radical inclusion MOF hybrids, organic radicals can act as ligands in MOFs to yield radical MOFs. These hybrids and radical MOFs often exhibit enhanced properties such as improved catalytic, magnetic, optical, and sensing properties which make them promising for industrial applications. Herein, organic radical inclusion in MOFs and radical MOFs are reviewed. A brief background on organic radicals is presented. Different methods of integrating organic radicals (guests) in channels of MOFs (hosts) and the resulting changes in the physicochemical properties are documented. Furthermore, the use of organic radicals as ligands in the synthesis of radical MOFs is discussed as an alternative to organic radical-MOF inclusion compounds, and the ensuing physicochemical properties are highlighted.","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":" ","pages":"e2500069"},"PeriodicalIF":2.5,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144526544","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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