ChemPlusChem最新文献_第9页

Soft Ferroelectrics in One Dimension: Ferroelectric Columnar Liquid Crystals 一维软铁电体：铁电柱状液晶。

IF 2.8 4区化学

ChemPlusChem Pub Date : 2026-06-09 DOI: 10.1002/cplu.70185

Seongwon Park, Byoung-Ki Cho

{"title":"Soft Ferroelectrics in One Dimension: Ferroelectric Columnar Liquid Crystals","authors":"Seongwon Park, Byoung-Ki Cho","doi":"10.1002/cplu.70185","DOIUrl":"10.1002/cplu.70185","url":null,"abstract":"Ferroelectric columnar liquid crystals (FCLCs) are attractive candidates for ultra-high-density organic memories because bistable information can be encoded within individual polar columns. However, most “switching” columnar LCs relax into paraelectric or antiferroelectric states once the electric field is removed, which severely limits their practical utility. In this concept article, we summarize the limited number of FCLC systems reported to date and present a materials-design perspective that integrates molecular design with supramolecular locking/structural stabilization strategies to achieve long-lived axial polarization. Central to this framework is suppressing rotation-driven depolarization by “locking” polar motifs through directional hydrogen-bonding and steric confinement, which is often realized as well-defined intracolumnar helical order. In particular, we discuss how representative polar building blocks—amide, thioamide, benzene-1,3,5-tricarboxamide (BTA), urea, and the recently emerging aromatic 1,2,3-triazole unit—govern polar switching and polarization stabilization. Finally, we propose actionable molecular and device-level strategies to further enhance FCLC performance and accelerate their translation toward memory applications.","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":"91 6","pages":""},"PeriodicalIF":2.8,"publicationDate":"2026-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cplu.70185","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148209416","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

Integrated Pharmacophore, Docking, Machine Learning, and Molecular Dynamics Approach for the Discovery and Validation of LuxS Quorum-Sensing Inhibitors to Combat Antibiotic Resistance 综合药效团、对接、机器学习和分子动力学方法发现和验证LuxS群体感应抑制剂对抗抗生素耐药性。

IF 2.8 4区化学

ChemPlusChem Pub Date : 2026-06-09 DOI: 10.1002/cplu.70190

Mariyam Nawaz, Mahmood Ahmed, Kayode Raheem, Mohammed H. AL Mughram, Muhammad Jadoon Khan, Khalid J. Alzahrani, Muhammad Muddassar

{"title":"Integrated Pharmacophore, Docking, Machine Learning, and Molecular Dynamics Approach for the Discovery and Validation of LuxS Quorum-Sensing Inhibitors to Combat Antibiotic Resistance","authors":"Mariyam Nawaz, Mahmood Ahmed, Kayode Raheem, Mohammed H. AL Mughram, Muhammad Jadoon Khan, Khalid J. Alzahrani, Muhammad Muddassar","doi":"10.1002/cplu.70190","DOIUrl":"10.1002/cplu.70190","url":null,"abstract":"Antibiotic resistance is a major global health problem that reduces the effectiveness of traditional antibiotics. Quorum sensing (QS) refers to a signaling mechanism mediated by small signaling molecules (autoinducers) that regulates the bacterial ability to resist the action of antibiotics. The LuxS enzyme is involved in the QS pathway and cleaves S-ribosylhomocysteine (SRH) into 4,5-dihydroxy-2,3-pentanedione (DPD), which is then converted into its active form, autoinducer-2 (AI-2). This role in the QS pathway makes LuxS an attractive therapeutic target for developing new drugs to inhibit AI-2 formation. Therefore, this study presents an integrated computational framework combining pharmacophore-based virtual screening with machine learning (ML)-guided prioritization to identify potential LuxS inhibitors. Unlike conventional docking approaches, the ML models incorporate residue-level interaction features to refine hit selection. The identified top hits demonstrated stable binding profiles and favorable energetics during molecular dynamics simulations and MM/PBSA analysis. These findings highlight the effectiveness of the proposed workflow in improving hit prioritization and provide a rational strategy for designing QS inhibitors to combat antibiotic resistance.","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":"91 6","pages":""},"PeriodicalIF":2.8,"publicationDate":"2026-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148209449","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

Functionalizing Nucleobases With Boronic Acids and Boronic Acid Esters: Thymine Derivatives and Their Dioxazaborocane Chemistry 用硼酸和硼酸酯功能化核碱基：胸腺嘧啶衍生物及其二恶唑硼烷化学。

IF 2.8 4区化学

ChemPlusChem Pub Date : 2026-06-04 DOI: 10.1002/cplu.70178

Tabea Lenz, Marcus Layh, Marian Hebenbrock

{"title":"Functionalizing Nucleobases With Boronic Acids and Boronic Acid Esters: Thymine Derivatives and Their Dioxazaborocane Chemistry","authors":"Tabea Lenz, Marcus Layh, Marian Hebenbrock","doi":"10.1002/cplu.70178","DOIUrl":"10.1002/cplu.70178","url":null,"abstract":"Boronic acid-substituted thymine derivatives are well established and exhibit a range of biological activities. In contrast, the corresponding boronic acid esters and dioxazaborocane analogs remain largely unexplored. Herein, we report the synthesis and structural characterization of thymine derivatives bearing boronic acid, boronic acid ester, and dioxazaborocane motifs using single crystal X-ray diffraction and NMR spectroscopic and mass spectrometric analyses, thereby providing synthetic access to, and structural characterization of, a broader range of boron-functionalized thymine derivatives. Moreover, a synthesis for a dioxazaborocane-containing thymine derivative featuring a CC double bond for further functionalization (e.g., with a second dioxazaborocane unit) is presented together with its solid-state structure. Additional dioxazaborocane derivatives without a nucleobase scaffold serving as model compounds for methodology development demonstrated selective transesterification of a pinacol boronic acid ester to a second dioxazaborocane unit . Comparative analysis indicates that the thymine substituent drives the main structural differences by enabling intermolecular hydrogen bonding. These findings expand the scope of functionalized nucleobases and provide synthetic access as well as the first comprehensive structural insights into dioxazaborocane-containing thymine derivatives.","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":"91 6","pages":""},"PeriodicalIF":2.8,"publicationDate":"2026-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cplu.70178","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148154538","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

Ce-Doped SnO2 Nanoparticles for Efficient Photocatalytic Degradation of Organic Dyes and Antibiotics Under Sunlight Exposure ce掺杂SnO2纳米粒子在日光下光催化降解有机染料和抗生素。

IF 2.8 4区化学

ChemPlusChem Pub Date : 2026-06-04 DOI: 10.1002/cplu.70186

Mahender Pal, Pashupati Pratap Neelratan, Shivom, Dinesh Kumar Saini, Sanjeev Kumar Sharma, Himanshu Gupta

{"title":"Ce-Doped SnO2 Nanoparticles for Efficient Photocatalytic Degradation of Organic Dyes and Antibiotics Under Sunlight Exposure","authors":"Mahender Pal, Pashupati Pratap Neelratan,  Shivom, Dinesh Kumar Saini, Sanjeev Kumar Sharma, Himanshu Gupta","doi":"10.1002/cplu.70186","DOIUrl":"10.1002/cplu.70186","url":null,"abstract":"Ce-doped SnO2 nanoparticles (CSNPs) were synthesized via a hydrothermal precipitation method followed by annealing at 600°C for 2 h under ambient conditions, and evaluated as sunlight-driven photocatalysts for the degradation of organic dyes and antibiotics. X-ray diffraction analysis confirmed the formation of a tetragonal rutile SnO2 crystal structure for all Ce concentrations, with no secondary phases detected. The CSNPs exhibited enhanced light absorption and favorable surface properties, thereby improving photocatalytic performance. Among the CSNPs, Ce = 5 at.% (CS5) showed the highest activity, achieving degradation efficiencies of ∼95.36% for crystal violet (CV), ∼93.39% for methylene blue (MB), ∼86.66% for methyl orange (MO), and ∼79.00% for ciprofloxacin (CPF) under natural sunlight irradiation. The enhanced activity of CSNPs is attributed to bandgap narrowing (3.50 → 3.35 eV), efficient charge separation, and the generation of reactive oxygen species (•O2− and •OH). Radical-trapping experiments demonstrate the potential of CSNPs as a cost-effective photocatalyst for water purification.","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":"91 6","pages":""},"PeriodicalIF":2.8,"publicationDate":"2026-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148154541","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, Characterization, and Antibacterial Properties of Silver, Copper, and Ag/Cu Bimetallic Nanoparticles Supported on Organically Modified Bentonite 有机改性膨润土负载银、铜和银/铜双金属纳米颗粒的合成、表征及抗菌性能

IF 2.8 4区化学

ChemPlusChem Pub Date : 2026-06-04 DOI: 10.1002/cplu.70187

Zakaria Cherifi, Hodhaifa Derdar, Massillia Ait Radi, Touahra Fouzia, Gianluca Viscusi, Rachid Meghabar, Redouane Chebout, Khaldoun Bachari

{"title":"Synthesis, Characterization, and Antibacterial Properties of Silver, Copper, and Ag/Cu Bimetallic Nanoparticles Supported on Organically Modified Bentonite","authors":"Zakaria Cherifi, Hodhaifa Derdar, Massillia Ait Radi, Touahra Fouzia, Gianluca Viscusi, Rachid Meghabar, Redouane Chebout, Khaldoun Bachari","doi":"10.1002/cplu.70187","DOIUrl":"10.1002/cplu.70187","url":null,"abstract":"This study reports the synthesis of antibacterial nanocomposites composed of silver, copper, and bimetallic Ag–Cu nanoparticles immobilized on organically modified bentonite (B-CTA) using a simple and efficient chemical reduction approach. Raw bentonite was first homoionized with sodium chloride and subsequently modified with a cationic surfactant to obtain B-CTA. The organoclay was then exchanged with Ag+, Cu2+, or mixed metal ions and chemically reduced to generate metallic nanoparticles. The resulting nanocomposites were characterized by FTIR, XRD, XRF, SEM, and TEM, confirming the successful formation of face-centered cubic silver and/or copper nanoparticles associated with the clay structure. Antibacterial activity was evaluated against Gram-negative (Escherichia coli ATCC 25922 and Pseudomonas aeruginosa ATCC 27853) and Gram-positive (Staphylococcus aureus ATCC 25923 and S. aureus ATCC 43300) strains. All nanocomposites exhibited strong antibacterial performance, with the bimetallic Ag–Cu system showing enhanced efficacy. These findings highlight the potential of clay-based nanocomposites as effective materials for antimicrobial applications.","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":"91 6","pages":""},"PeriodicalIF":2.8,"publicationDate":"2026-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148154644","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

Switching Reaction Pathways in Erythritol Conversion by Controlling Promoter Reducibility and Metal Proximity in Pt-Based Catalysts 通过控制pt基催化剂的促进剂还原性和金属接近性来改变赤藓糖醇转化的反应途径。

IF 2.8 4区化学

ChemPlusChem Pub Date : 2026-06-04 DOI: 10.1002/cplu.70181

Ludmila N. Chorvat, María E. Sad, Cristina L. Padró

{"title":"Switching Reaction Pathways in Erythritol Conversion by Controlling Promoter Reducibility and Metal Proximity in Pt-Based Catalysts","authors":"Ludmila N. Chorvat, María E. Sad, Cristina L. Padró","doi":"10.1002/cplu.70181","DOIUrl":"10.1002/cplu.70181","url":null,"abstract":"In this work, monometallic and bimetallic Pt-based catalysts were synthesized and evaluated in liquid-phase erythritol C–O hydrogenolysis reactions for butanediol production. The solids were prepared by incipient wetness impregnation and characterized by temperature programmed reduction, NH3 temperature programmed desorption, transmission electron microscopy, energy-dispersive X-ray spectroscopy, and X-ray photoelectron spectroscopy. Physicochemical analyses revealed a strong influence of metal nature and reducibility on the acidic and electronic properties of the catalysts, which affected their catalytic behavior. The Pt–Re system exhibited higher reducibility and improved spatial distribution between metals. The close proximity of Pt and Re species enhanced hydrogen spillover and facilitated C─O bond cleavage. In contrast, Pt–W and Pt–Mo systems showed weaker metal–metal interaction and higher acid site density associated with poorly reduced species, promoting dehydration pathways. Under the studied reaction conditions (CERY = 0.4 M, 473 K, PH2 = 25 bar, Ccat = 12.5 g L−1), PtRe(1)/TiO2 reached 75% erythritol conversion after 8 h, being highly selective toward C–O hydrogenolysis, with predominant formation of 1,2-butanediol and 2,3-butanediol. Reaction mechanism analysis suggests a synergistic interaction between metallic Pt and partially reduced Re species, favoring the formation of active sites for C─O bond cleavage. These findings highlight that promoter reducibility and Pt-promoter proximity govern acidity, hydrogenolysis activity, and selectivity providing guidelines for the rational design of efficient bifunctional catalysts for biomass valorization.","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":"91 6","pages":""},"PeriodicalIF":2.8,"publicationDate":"2026-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148154633","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 and Acid-Sensing Behavior of Rhodamine–Thiazolothiazole Conjugates 罗丹明-噻唑-噻唑缀合物的合成及其酸感行为。

IF 2.8 4区化学

ChemPlusChem Pub Date : 2026-06-04 DOI: 10.1002/cplu.70182

João M. O. Silva, Fábio Martins, Juliana Machado, Giampaolo Barone, Andreia Leite, Paula Gameiro, Ana F. R. Cerqueira, Augusto C. Tomé, André M. N. Silva, Ana M. G. Silva

{"title":"Synthesis and Acid-Sensing Behavior of Rhodamine–Thiazolothiazole Conjugates","authors":"João M. O. Silva, Fábio Martins, Juliana Machado, Giampaolo Barone, Andreia Leite, Paula Gameiro, Ana F. R. Cerqueira, Augusto C. Tomé, André M. N. Silva, Ana M. G. Silva","doi":"10.1002/cplu.70182","DOIUrl":"10.1002/cplu.70182","url":null,"abstract":"This study reports the synthesis and characterization of two novel fluorescent conjugates, RhodTzTzCHO and RhodTzTzRhod, which integrate rhodamine B hydrazide units with a thiazolo[5,4-d]thiazole (TzTz) core via phenyl bridges. While rhodamine derivatives typically undergo ring-opening in acidic media, these conjugates exhibit a particularly unusual pH-dependent behavior: they remain in the nonfluorescent, closed spirolactam form across a wide range of acidic environments, including hydrochloric, sulfuric, and acetic acids. Significant ring-opening, evidenced by the emergence of intense colour and fluorescence, occurs exclusively in the presence of trifluoroacetic acid. This unique selectivity was thoroughly investigated using nuclear magnetic resonance, mass spectrometry, and density functional theory calculations to identify possible protonated structures in solution. Our results demonstrate that the ring opening in both RhodTzTzCHO and RhodTzTzRhod conjugates is strongly influenced by the electronic properties of the bonded groups and the solvent, leading to an extraordinary stabilization of the protonated form with the spirocyclic ring closed, particularly in dimethylformamide. These findings establish rhodamine–TzTz conjugates as robust sensors for specific acidic conditions, suggesting possible utility in contexts where selective acid detection is required.","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":"91 6","pages":""},"PeriodicalIF":2.8,"publicationDate":"2026-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148154655","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

IF 2.8 4区化学

ChemPlusChem Pub Date : 2026-05-24

引用次数: 0

IF 2.8 4区化学

ChemPlusChem Pub Date : 2026-05-24

引用次数: 0

IF 2.8 4区化学

ChemPlusChem Pub Date : 2026-05-21

引用次数: 0