ChemistrySelect最新文献_第4页

Correction to “The Growing Role of Zn(II)-Based Coordination Complexes in Schottky Diode Development” 修正“Zn（II）基配位配合物在肖特基二极管发展中日益重要的作用”

IF 2.3 4区化学

ChemistrySelect Pub Date : 2026-10-07 DOI: 10.1002/slct.74745

引用次数: 0

Selective Addition of Active Methylene Compounds to Pull-Pull Nitroenones 拉-拉硝基酮选择性加成活性亚甲基化合物的研究

IF 2.3 4区化学

ChemistrySelect Pub Date : 2026-10-07 DOI: 10.1002/slct.74752

Vasilii V. Pelipko, Ilya A. Tyumentsev, Ivan S. Adyukov, Igor A. Litvinov, Sergey V. Makarenko, Alexander Yu. Rulev

引用次数: 0

Fabrication of Ag/AgCl/Ag2S/CdS for the Enhanced Photodegradation Activity of Congo Red: Performance and Mechanism 增强刚果红光降解活性的Ag/AgCl/Ag2S/CdS的制备：性能与机理

IF 2.3 4区化学

ChemistrySelect Pub Date : 2026-10-07 DOI: 10.1002/slct.74744

Xiao-fang Li, Yan-cheng Wu, Jing Yan, Xiao-ning Dong, Xiao-qiang Feng

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Physical Properties of Salt Fluoride Melts in the Presence of Tritium: Ab Initio Modeling 氚存在下氟化盐熔体的物理性质：从头算模型

IF 2.3 4区化学

ChemistrySelect Pub Date : 2026-10-07 DOI: 10.1002/slct.74688

Andrey Fedorovich Anisimov, Alexey Stanislavovich Vorob'ev, Alexander Yevgenyevich Galashev

{"title":"Physical Properties of Salt Fluoride Melts in the Presence of Tritium: Ab Initio Modeling","authors":"Andrey Fedorovich Anisimov, Alexey Stanislavovich Vorob'ev, Alexander Yevgenyevich Galashev","doi":"10.1002/slct.74688","DOIUrl":"https://doi.org/10.1002/slct.74688","url":null,"abstract":"<div>\u0000 \u0000 <p>Understanding the structure and electronic properties of the eutectic FLiNaK melt (LiF-NaF-KF) with dissolved tritium and uranium fluorides is crucial for molten salt reactors (MSRs) to close the nuclear fuel cycle. These data inform corrosion resistance, tritium management, fuel behavior, and thermal-hydraulic design. In this study, first-principles molecular dynamics calculations are used to study the structural changes of the molten LiF–NaF–KF system upon the addition of uranium trifluoride and tetrafluoride and/or tritium in the temperature range from 750 to 1050 K. Isobaric heat capacity and partial cation-anion radial distribution functions are calculated. A statistical geometry method based on the construction of Voronoi polyhedra is used to describe the tritium environment in the model in detail. The relationship between the volumes of space potentially available for the motion of a tritium atom in the melt and the trajectories of this atom is examined. Partial spectrum of the electron density of states is determined for the molten salt FLiNaK, including that containing <sup>3</sup>H. The obtained results expand the database on the physical properties of LiF–NaF–KF molten salt systems containing uranium and tritium fluorides and can serve to develop and expand their applications.</p>\u0000 </div>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"11 38","pages":""},"PeriodicalIF":2.3,"publicationDate":"2026-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149099968","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 Advances in the Synthesis of Imidazole Derivatives: An Overview of Emerging Catalytic Methodologies 咪唑衍生物合成的最新进展：新兴催化方法综述

IF 2.3 4区化学

ChemistrySelect Pub Date : 2026-10-07 DOI: 10.1002/slct.74746

Amit Kumar, Vikas Verma, Sonia Rohilla

{"title":"Recent Advances in the Synthesis of Imidazole Derivatives: An Overview of Emerging Catalytic Methodologies","authors":"Amit Kumar, Vikas Verma, Sonia Rohilla","doi":"10.1002/slct.74746","DOIUrl":"https://doi.org/10.1002/slct.74746","url":null,"abstract":"<div>\u0000 \u0000 <p>Imidazole and its derivatives are among the most pharmacologically important nitrogen-containing heterocycles, with broad use in the design of antifungal, antibacterial, anticancer, and anti-inflammatory drug design. The Classical routes for synthesis, including the Debus–Radziszewski reaction, van Leusen synthesis, and Wallach synthesis, often involve harsh reaction conditions, limited selectivity, numerous by-product formation, and poor environmental profiles. In this review, we critically examined recent advances in the synthesis of imidazole derivatives using six distinct catalytic and activation strategies: deep eutectic solvents (DES), magnetic nanoparticle catalysts, microwave-assisted synthesis, natural acid and biocatalysts, photocatalytic methods, and ultrasound-assisted synthesis. For each strategy, we discuss representative synthetic protocols, the range of substrates, reaction mechanisms, typical product yields, and catalyst recyclability. Overall, this review demonstrated a clear shift from conventional stoichiometric and energy-intensive protocols toward greener, reusable catalytic techniques with better alignment for imidazole synthesis.</p>\u0000 </div>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"11 38","pages":""},"PeriodicalIF":2.3,"publicationDate":"2026-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149100269","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

An In Silico Study of Phytochemicals of Cissus quadrangularis as Resources for Docking With Main Protease of SARS COV-2 and Comparative Analysis 作为SARS COV-2主要蛋白酶对接资源的四角草植物化学物质的计算机研究及比较分析

IF 2.3 4区化学

ChemistrySelect Pub Date : 2026-10-07 DOI: 10.1002/slct.74758

Sharmila Queenthy Sabarimuthu, S. Shervin Prince, Munusamy Thirumavalavan, P. A. Vivekanand, Mohanya Kumaravel

{"title":"An In Silico Study of Phytochemicals of Cissus quadrangularis as Resources for Docking With Main Protease of SARS COV-2 and Comparative Analysis","authors":"Sharmila Queenthy Sabarimuthu, S. Shervin Prince, Munusamy Thirumavalavan, P. A. Vivekanand, Mohanya Kumaravel","doi":"10.1002/slct.74758","DOIUrl":"https://doi.org/10.1002/slct.74758","url":null,"abstract":"<div>\u0000 \u0000 <p>Investigating structurally varied ethnopharmacological scaffolds is still essential for finding long-lasting inhibitors against SARS-CoV-2, despite a great deal of research on synthetic antivirals. <i>Cissus quadrangularis</i> is a well-known medicinal succulent that is highly prized for its rich therapeutic profile of secondary metabolites. However, its unique multi-constituent strategy against the essential viral replication enzyme, the main protease (M<sup>pro</sup>), is still unknown. By performing a comparative structural screening of phytoconstituents from <i>C. quadrangularis</i> against the catalytically active dimeric form of SARS-CoV-2 M<sup>pro</sup> via docking and simulation analyses, this study filled this knowledge gap. The M<sup>pro</sup> dimer of COVID-19 was significantly inhibited by the top ranked phytochemicals of <i>C. quadrangularis</i> viz. luteolin (−7.7 Kcal/mol), quercetin (−7.3 Kcal/mol), kaempferol (−7.2 Kcal/mol), adrenosterone (−7.8 Kcal/mol), resveratrol (−7.0 Kcal/mol), piceatannol (−6.9 Kcal/mol), etc. which had the binding energies indicating their potential for additional in vitro research. These results elucidated the structural and thermodynamic framework behind <i>C. quadrangularis's</i> predicted target interaction, offering a clear computational rationale for prioritizing its specific flavonoid and stilbene components as candidates lead for mandatory future in vitro validation. The molecular docking of M<sup>pro</sup> dimer of COVID-19 was visualized using PyMOL and Ligplot.</p>\u0000 </div>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"11 38","pages":""},"PeriodicalIF":2.3,"publicationDate":"2026-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149100267","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

Drug Repurposing in Cancer Therapy: A Review of Therapeutic Potential Across Diverse Drug Classes 癌症治疗中的药物再利用：不同药物类别的治疗潜力综述

IF 2.3 4区化学

ChemistrySelect Pub Date : 2026-10-07 DOI: 10.1002/slct.202506782

Vivek Yadav, Viralkumar Mandaliya, Umang Shah

{"title":"Drug Repurposing in Cancer Therapy: A Review of Therapeutic Potential Across Diverse Drug Classes","authors":"Vivek Yadav, Viralkumar Mandaliya, Umang Shah","doi":"10.1002/slct.202506782","DOIUrl":"https://doi.org/10.1002/slct.202506782","url":null,"abstract":"<div>\u0000 \u0000 <p>Cancer remains one of the leading causes of morbidity and mortality worldwide, highlighting the need for new, safe, and cost-effective therapies. Drug repurposing—identifying new anticancer uses for existing drugs with established safety profiles—offers a promising strategy to accelerate drug development while reducing cost, time, and risk. This review comprehensively explores the principles, methodologies, advantages, and limitations of drug repurposing in oncology. It examines multiple drug classes with demonstrated anticancer potential, including nonsteroidal anti-inflammatory drugs, antidiabetic agents, antiparasitic and antiviral drugs, antibiotics, antiepileptics, anaesthetics, neuroleptics, and cardiovascular medications. Mechanistic insights are discussed with emphasis on key cancer hallmarks such as apoptosis induction, proliferation inhibition, angiogenesis suppression, and tumor metabolism disruption. Preclinical and clinical evidence, along with examples of successfully repurposed agents, illustrate the translational and therapeutic relevance of this approach. By leveraging drugs with known pharmacological and safety profiles, drug repurposing accelerates clinical translation, reduces development costs, and expands therapeutic options for cancer patients. This strategy complements conventional therapies, addresses unmet clinical needs, and enhances treatment outcomes, establishing drug repurposing as a practical and patient-centered paradigm in modern oncology.</p>\u0000 </div>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"11 38","pages":""},"PeriodicalIF":2.3,"publicationDate":"2026-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149100271","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

Effect of Metal Oxide Nanoparticles on the Mechanical, Thermal, Barrier, and Antimicrobial Properties of Thermomechanically Plasticized Chitosan 金属氧化物纳米颗粒对热塑化壳聚糖力学、热、阻隔和抗菌性能的影响

IF 2.3 4区化学

ChemistrySelect Pub Date : 2026-10-07 DOI: 10.1002/slct.74750

Sukanya Satapathy, Aruna Palanisamy, Jyoti Jabanika Das, Rati Ranjan Nayak, Ramanuj Narayan, Kavya Lekha Sunkara, Sunil Misra

引用次数: 0

Experimental and DFT Investigation of Ferrocene-Based Hydrazones for Corrosion Inhibition 二茂铁基腙的缓蚀实验及DFT研究

IF 2.3 4区化学

ChemistrySelect Pub Date : 2026-10-07 DOI: 10.1002/slct.74770

Oussama Khaoua, Fatiha Guenfoud, Adel Khiouani, Noura Benbellat

{"title":"Experimental and DFT Investigation of Ferrocene-Based Hydrazones for Corrosion Inhibition","authors":"Oussama Khaoua, Fatiha Guenfoud, Adel Khiouani, Noura Benbellat","doi":"10.1002/slct.74770","DOIUrl":"https://doi.org/10.1002/slct.74770","url":null,"abstract":"<div>\u0000 \u0000 <p>This study presents a comparative experimental and density functional theory (DFT) investigation of two ferrocene-based hydrazones, ferrocene carboxaldehyde propanoylhydrazone (FCPH), and ferrocene carboxaldehyde furoylhydrazone (FCFH), evaluating their structural, electronic, and corrosion inhibition properties. Geometry optimizations at the B3LYP/def2-TZVP level demonstrate excellent agreement with single-crystal x-ray diffraction data, yielding RMSD values of 0.311Å for FCPH and 0.208 Å for FCFH. Global reactivity descriptors reveal that FCFH exhibits a lower LUMO energy (−1.618 vs. −1.289 eV) and a narrower energy gap (<i>η</i> = 4.001 vs. 4.323 eV), indicating enhanced reactivity and electron-accepting capacity toward metallic surfaces. Hirshfeld surface analyses highlight reduced reliance on weak H···H contacts (45.1% vs. 62.9%) and enhanced metal-centered Fe···C interactions (91.9% vs. 89.1%) for FCFH. Structure–activity relationship (SAR) parameters further confirm that FCFH offers superior performance, driven by a higher dipole moment (2.350 vs. 1.812 D), larger surface area coverage (54.60 vs. 41.46 Å<sup>2</sup>), and greater hydration energy (−17.45 kcal/mol. In silico toxicity profiles classify both inhibitors as Class IV (low acute toxicity), with FCFH demonstrating a safe biodegradation profile. Collectively, these findings establish FCFH as environmentally safe and consistent with its experimentally superior corrosion-inhibition performance compared to FCPH.</p>\u0000 </div>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"11 38","pages":""},"PeriodicalIF":2.3,"publicationDate":"2026-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149099973","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

Beyond Single-Component Catalysts: Multi-Element Synergy in High-Entropy Materials for Electrochemical Water Splitting 超越单组分催化剂：电化学水分解高熵材料中的多元素协同作用

IF 2.3 4区化学

ChemistrySelect Pub Date : 2026-10-07 DOI: 10.1002/slct.74655

Rumana Sultana Parvin, Priyadarshani Tamang, Sk Riyajuddin

{"title":"Beyond Single-Component Catalysts: Multi-Element Synergy in High-Entropy Materials for Electrochemical Water Splitting","authors":"Rumana Sultana Parvin, Priyadarshani Tamang, Sk Riyajuddin","doi":"10.1002/slct.74655","DOIUrl":"https://doi.org/10.1002/slct.74655","url":null,"abstract":"<div>\u0000 \u0000 <p>High-entropy materials (HEMs) have earned sharp recognition as a promising catalyst material in the field of producing green hydrogen energy via electrochemical water splitting. HEM catalysts especially offers multi-element single-phase systems with high configurational entropy, giving more efficiency with respect to their single-element systems. Herein, a thorough outline of HEM has been discussed in the view of electrochemical water splitting both for hydrogen evolution reaction (HER) and oxygen evolution reaction (OER). The review focused on the various properties of HEMs and their different classes with their electrocatalytic performances. In addition to that, the usual and effective experimental synthesis strategies for rational design of HEM and the factors influence on catalytic activity have also been summarized. Importantly, the current findings and the future directions to overcome all challenges to further development of HEM also have been emphasized. Overall, the review highlights future expectations and opportunities to establish the potentiality of HEM as an efficient candidate for industrial-grade green hydrogen production.</p>\u0000 </div>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"11 38","pages":""},"PeriodicalIF":2.3,"publicationDate":"2026-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149100274","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