ChemistrySelect最新文献_第2页

Effect of 1-Methoxy-2-Propanol for Minimizing BaCO3 Impurity in Sol-Gel Derived Barium Zirconate Titanate 1-甲氧基-2-丙醇对溶胶-凝胶衍生锆钛酸钡中BaCO3杂质的影响

IF 2 4区化学

ChemistrySelect Pub Date : 2026-04-07 DOI: 10.1002/slct.202505102

Jinta Merlin Johny, Jayanta Parui

引用次数: 0

Metal Complexes of a Novel Unsymmetrical π-Conjugated N-Donor Ligand: Synthesis, Characterization, DFT Studies, and Antimicrobial Activity 一种新型非对称π共轭n给体配体的金属配合物：合成、表征、DFT研究和抗菌活性

IF 2 4区化学

ChemistrySelect Pub Date : 2026-04-07 DOI: 10.1002/slct.202506575

Rajeena Chennikkad, Kuyyilthodi M. Farhan, Pookkottu K. Sajith, Shalina Begum T.

{"title":"Metal Complexes of a Novel Unsymmetrical π-Conjugated N-Donor Ligand: Synthesis, Characterization, DFT Studies, and Antimicrobial Activity","authors":"Rajeena Chennikkad, Kuyyilthodi M. Farhan, Pookkottu K. Sajith, Shalina Begum T.","doi":"10.1002/slct.202506575","DOIUrl":"10.1002/slct.202506575","url":null,"abstract":"<div>\u0000 \u0000 A novel unsymmetrical π-conjugated tetrazo ligand, (E,Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-5-phenylformazan (HL), and its Co(II), Ni(II), and Cu(II) complexes were synthesized and characterized by elemental analysis, UV–vis, FT-IR, EPR spectroscopy, cyclic voltammetry, thermogravimetric analysis, and magnetic susceptibility measurements. The formulae of the isolated solid complexes were assigned as [Co(L)2] (1), [Ni(L)2(H2O)2] (2), and [Cu(L)2]·0·5H2O) (3), where L represents the deprotonated form of HL. DFT calculations at the B3LYP/6-31G(d)/LANL2DZ level provided insight into their electronic structures. The complexes are paramagnetic, as confirmed by magnetic moment and EPR data, while thermal analysis indicated superior stability for complex 2. Electrochemical studies revealed quasi-reversible one-electron redox processes, enabling estimation of HOMO–LUMO energy gaps. In vitro antimicrobial evaluation using the agar well diffusion method against four bacterial (Klebsiella pneumoniae, Serratia marcescens, Streptococcus pyogenes, and Staphylococcus aureus) and two fungal (Candida albicans and Aspergillus niger) strains showed that HL and complex 2 exhibit remarkable antifungal activity against A. niger, surpassing the reference drug clotrimazole. In silico ADMET analysis indicated favorable pharmacokinetic and drug-likeness profiles for HL, suggesting its potential as a promising lead compound. These findings collectively underscore the potential of HL and complex (2) as candidates for further development in antimicrobial and pharmaceutical applications.\u0000 </div>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"11 14","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147683411","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

Comprehensive Analysis of Structure Activity Relationships in Quinoxaline Derivatives Covering Antimicrobial Applications 抗菌喹诺啉类衍生物构效关系的综合分析

IF 2 4区化学

ChemistrySelect Pub Date : 2026-04-07 DOI: 10.1002/slct.202507422

Subham Kumar Vishwakarma, Fernando Rogério Pavan, Cesar Augusto Roque-Borda

{"title":"Comprehensive Analysis of Structure Activity Relationships in Quinoxaline Derivatives Covering Antimicrobial Applications","authors":"Subham Kumar Vishwakarma, Fernando Rogério Pavan, Cesar Augusto Roque-Borda","doi":"10.1002/slct.202507422","DOIUrl":"10.1002/slct.202507422","url":null,"abstract":"Antimicrobial resistance (AMR) has emerged as one of the most critical global health challenges, undermining the clinical efficacy of existing antibiotics and threatening modern therapeutic strategies. The ongoing misuse and overuse of antimicrobial agents have accelerated the evolution of resistant bacterial strains and parasites, underscoring the need to discover new molecules with enhanced potency and selectivity. Quinoxaline derivatives, a versatile class of nitrogen-containing heterocycles, have attracted significant attention for their broad-spectrum antimicrobial and antiparasitic activities owing to their tunable electronic properties and structural flexibility. This review provides a comprehensive and up-to-date overview of the chemistry, structure–activity relationships (SARs), and biological mechanisms of quinoxaline-based compounds, offering novel SAR insights that extend and refine those presented in previous quinoxaline reviews. Unique to this manuscript is the explicit cross-comparison of SAR trends across a diverse set of studies, highlighting both consensus and divergence in how key substituent classes—including halogens, N-oxides, and cationic or hybrid frameworks—influence activity profiles against bacteria, fungi, and parasites. Mechanistic targets such as DNA gyrase, dihydrofolate reductase (DHFR), and membrane disruption are discussed with attention to how scaffold tuning enables novel modes of action. By consolidating advances in synthetic chemistry, mechanistic understanding, and rational scaffold optimization, this review demonstrates the broad therapeutic potential of quinoxaline frameworks and provides guidance for the development of next-generation antimicrobial and antiparasitic agents to address the growing threat of AMR.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"11 14","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://chemistry-europe.onlinelibrary.wiley.com/doi/epdf/10.1002/slct.202507422","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147683366","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 Vitro Cytotoxic Activity and Predictive Computational Characterization of Aromadendrene Oxide-2 in Human Cancer Cell Lines Using Molecular Docking, Residue Interaction Network, and DFT Analyses 基于分子对接、残基相互作用网络和DFT分析的芳香腺烯氧化2在人类癌细胞系中的体外细胞毒活性和预测计算表征

IF 2 4区化学

ChemistrySelect Pub Date : 2026-04-07 DOI: 10.1002/slct.73198

Metin Çalışkan, Emine İncilay Torunoğlu, Erdi Can Aytar

{"title":"In Vitro Cytotoxic Activity and Predictive Computational Characterization of Aromadendrene Oxide-2 in Human Cancer Cell Lines Using Molecular Docking, Residue Interaction Network, and DFT Analyses","authors":"Metin Çalışkan, Emine İncilay Torunoğlu, Erdi Can Aytar","doi":"10.1002/slct.73198","DOIUrl":"10.1002/slct.73198","url":null,"abstract":"<div>\u0000 \u0000 Aromadendrene oxide-2 (AO-2), a sesquiterpene derivative, was evaluated for its cytotoxic potential against five human tumor cell lines (HT-29, MiaPaCa-2, HL-60, A549, and MDA-MB-231). AO-2 exhibited dose-dependent antiproliferative effects, with the highest sensitivity observed in HT-29, MiaPaCa-2, and HL-60 cells, while A549 and MDA-MB-231 cells displayed a more resistant profile. ADMET analyses indicated that AO-2 possesses favorable pharmacokinetic properties, including high gastrointestinal absorption, blood–brain barrier permeability, and moderate oral bioavailability, although notable differences were observed in metabolic interactions and transporter properties compared to the reference ligand CID 66713599. Molecular docking studies revealed that AO-2 interacts with the Bcl-2 protein with a binding energy of −7.2 kcal/mol, demonstrating reasonable ligand efficiency and suitable binding quality. Density functional theory (DFT) analysis showed a HOMO–LUMO energy gap of 0.31741 eV, reflecting moderate electronic reactivity, high molecular softness, and weak electrophilic character. Collectively, these findings support that AO-2 is a bioactive sesquiterpene with moderate cytotoxicity and promising pharmacokinetic and molecular interaction profiles, providing a computational and experimental basis for further mechanistic investigations in anticancer research.\u0000 </div>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"11 14","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147683435","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 Biological Evaluation of Schiff Base Derivatives Exhibiting Antimicrobial, Antifungal, and Antibiofilm Activities Supported by Molecular Docking 席夫碱衍生物在分子对接下的抗菌、抗真菌和抗生物膜活性的合成和生物学评价

IF 2 4区化学

ChemistrySelect Pub Date : 2026-04-07 DOI: 10.1002/slct.202507163

Özgür YILMAZ, Mevlüde AKDOĞAN, Pınar KÜCE ÇEVİK, Metin YILDIRIM

{"title":"Synthesis and Biological Evaluation of Schiff Base Derivatives Exhibiting Antimicrobial, Antifungal, and Antibiofilm Activities Supported by Molecular Docking","authors":"Özgür YILMAZ, Mevlüde AKDOĞAN, Pınar KÜCE ÇEVİK, Metin YILDIRIM","doi":"10.1002/slct.202507163","DOIUrl":"10.1002/slct.202507163","url":null,"abstract":"<div>\u0000 \u0000 In this study, fourteen Schiff base derivatives (3a-g and 5a-g) were synthesized following the reactions of substituted benzaldehydes with furfurylamine or 2-thiophenamine. The structures of the synthesized compounds were elucidated using NMR, FTIR, GC-MS, and elemental analysis techniques, and the products were purified by crystallization. Following the syntheses, the antimicrobial, antifungal, and antibiofilm activities of all molecules were examined, and the MIC99 values of the active molecules were calculated. When the biological activity results were examined, it was determined that the furfurylamine derivatives showed moderate activity and that compound 3b was the most active. In contrast to the furfurylamine derivatives, the 2-thiophenamine derivatives showed higher biological activity, with compounds 5f and 5 g demonstrating particularly high efficacy against all tested strains. A structure-activity relationship determined based on the biological activity results of molecules with the same skeleton structure but different side groups has revealed that biological activity is significantly dependent on side groups. It has been found that electron-donating groups (OH and OMe) and halogens (Br and Cl) attached to the thiophene skeleton significantly increase activity. The fact that the 5c molecule, which contains no side groups, has no biological activity supports these findings. Molecular docking studies conducted for the most active molecules have supported the experimental results obtained. In general, this study clearly demonstrates the interaction between substituted groups and heteroaromatic structures in determining antimicrobial activity.\u0000 </div>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"11 14","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147683182","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

g-C3N4@Co3O4 Nanocomposites: Effect of Nitrogen Annealing for Symmetric Supercapacitor Applications g-C3N4@Co3O4纳米复合材料：氮退火对对称超级电容器应用的影响

IF 2 4区化学

ChemistrySelect Pub Date : 2026-04-07 DOI: 10.1002/slct.202506888

Mayora Varshney, Bhavi Agrawal, Aditya Sharma

{"title":"g-C3N4@Co3O4 Nanocomposites: Effect of Nitrogen Annealing for Symmetric Supercapacitor Applications","authors":"Mayora Varshney, Bhavi Agrawal, Aditya Sharma","doi":"10.1002/slct.202506888","DOIUrl":"10.1002/slct.202506888","url":null,"abstract":"<div>\u0000 \u0000 g-C3N4 nanosheets were synthesized by thermal polymerization of melamine followed by N2 annealing, while Co3O4 nanoparticles were prepared via co-precipitation method. Nanocomposites of g-C3N4@Co3O4, with different g-C3N4 contents, were obtained using an annealing-assisted co-precipitation method. X-ray diffraction results confirmed single-phase formation of both materials, and SEM investigations revealed sheet-like and granular morphologies for g-C3N4 and Co3O4, respectively. Electrochemical performance was evaluated in a three-electrode system with Ni foam-supported electrodes in 1 M KOH electrolyte. Cyclic voltammetry (5–100 mV/s) showed distinct redox peaks, while galvanostatic charge-discharge (4–14 A/g) exhibited pseudocapacitive behavior. At 4 A/g, specific capacitances are 290 F/g (g-C3N4), 718 F/g (Co3O4), 720 F/g (10-g-C3N4@Co3O4), and 853 F/g (20-g-C3N4@Co3O4). A symmetric supercapacitor device, using 20-g-C3N4@Co3O4, delivered ∼131 Wh/kg at ∼2666 W/kg and retained over 95% capacitance after 10,000 cycles, effectively powering a light-emitting diode (LED).\u0000 </div>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"11 14","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147683183","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

Toward the Valorization of Cotton Wastes: Application of a Gossypol-Derived Ligand to an Asymmetric Diels–Alder Reaction 棉酚衍生配体在不对称Diels-Alder反应中的应用

IF 2 4区化学

ChemistrySelect Pub Date : 2026-04-07 DOI: 10.1002/slct.202600041

Gianluca Montella, Yassine Benhamidat, Francesco De Riccardis, Irene Izzo, Daniela Imperio, Federica Pollastro, Alberto Minassi, Giorgio Della Sala

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Activated Carbon Regulated Polyvinyl Alcohol Hydrogel for Soilless Culture 无土培养用活性炭调控聚乙烯醇水凝胶

IF 2 4区化学

ChemistrySelect Pub Date : 2026-04-07 DOI: 10.1002/slct.202507212

Xinyuan Kan, Haoyu Li, Chao Qin, Ying Zhao, Nan Wu, Tao Lin

{"title":"Activated Carbon Regulated Polyvinyl Alcohol Hydrogel for Soilless Culture","authors":"Xinyuan Kan, Haoyu Li, Chao Qin, Ying Zhao, Nan Wu, Tao Lin","doi":"10.1002/slct.202507212","DOIUrl":"10.1002/slct.202507212","url":null,"abstract":"<div>\u0000 \u0000 The development of high-performance soilless substrates is urgently needed for sustainable agriculture. Polyvinyl alcohol (PVA) hydrogel, as a biocompatible material, can avoid environmental pollution and has effects such as water retention. However, pure PVA hydrogel exhibits poor mechanical strength and is prone to fracture, limiting its direct application in plant cultivation. Therefore, in this study, PVA hydrogels with different activated carbon (AC) contents were prepared by introducing AC as a filler material using the solution blending-freeze-thaw cycling method, and their properties and potential applications in soilless culture were systematically investigated. It was demonstrated that the addition of AC significantly improved the microstructure of the hydrogels and enhanced their mechanical properties through various characterizations. Moreover, plant growth experiments show that hydrogels with 3% AC content could effectively promote the germination rate and growth of sesame seedlings, which are attributed to the porous structure of AC to optimize water and nutrient transport. This study provides a proof-of-concept for a tunable, AC-reinforced PVA hydrogel strategy for the development of soilless substrates that combine mechanical properties, water retention and growth promotion.\u0000 </div>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"11 14","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147683409","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

Design and Screening Research of Novel TYK2 Inhibitors Based on QSAR, Molecular Docking, and Molecular Dynamics Simulation 基于QSAR、分子对接和分子动力学模拟的新型TYK2抑制剂设计与筛选研究

IF 2 4区化学

ChemistrySelect Pub Date : 2026-04-07 DOI: 10.1002/slct.202504195

Jian-Bo Tong, Yue Sun, Ya-Kun Zhang, Jia-Le Li, Qi Hou

{"title":"Design and Screening Research of Novel TYK2 Inhibitors Based on QSAR, Molecular Docking, and Molecular Dynamics Simulation","authors":"Jian-Bo Tong, Yue Sun, Ya-Kun Zhang, Jia-Le Li, Qi Hou","doi":"10.1002/slct.202504195","DOIUrl":"10.1002/slct.202504195","url":null,"abstract":"<div>\u0000 \u0000 Tyrosine kinase 2 (TYK2) is an important target for the treatment of inflammatory bowel disease and plays a key role in cytokine signal transduction. This study took 52 novel selective TYK2 inhibitors with anti-inflammatory activity as the dataset and systematically constructed four QSAR models: CoMFA, CoMSIA, Topomer CoMFA, and HQSAR. These models demonstrated excellent fitting and predictive capabilities through both internal cross-validation and external test set validation. Based on the QSAR results combined with screening from the ZINC20 database, 16 new compounds with high predicted activity were designed. Furthermore, molecular docking and molecular dynamics simulations were performed to verify the stable binding characteristics of these compounds to the target protein. This study not only provided an effective screening tool for the design of novel TYK2 inhibitors but also proposed a series of potential candidate molecules, which may offer valuable references for optimizing the pharmacokinetic properties and overcoming drug resistance issues of TYK2 inhibitors, thereby facilitating their clinical application.\u0000 </div>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"11 14","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147683180","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

Design and Optimization of Bioactive Oral Disintegrating Films Containing Apis mellifera Propolis 蜜蜂蜂胶口腔崩解膜的设计与优化

IF 2 4区化学

ChemistrySelect Pub Date : 2026-04-07 DOI: 10.1002/slct.202505357

C. R. Ríos-Soberanis, V. M. Moo-Huchin, E. Pérez-Pacheco

引用次数: 0