ChemistrySelect最新文献_第3页

Synergistic Ca–Mg Promotion of Ni/γ-Al2O3 Catalysts for Selective Sorbitol Valorization via Aqueous-Phase Reforming Ni/γ-Al2O3催化剂的Ca-Mg协同促进水相重整选择性山梨醇增值

IF 2.3 4区化学

ChemistrySelect Pub Date : 2026-10-08 DOI: 10.1002/slct.74762

Mohamad Razlan Md Radzi, Mohd Hizami Mohd Yusoff

引用次数: 0

A Review on Isatin–Acenaphthoquinone Hybrids: Emerging Multitarget Scaffolds for Antimicrobial and Anticancer Therapy isatin -苊醌复合物：用于抗菌和抗癌治疗的新兴多靶点支架

IF 2.3 4区化学

ChemistrySelect Pub Date : 2026-10-08 DOI: 10.1002/slct.74747

Suraiya Khan, Malik Nasibullah

引用次数: 0

Quantum-Engineered Magnesium Phthalocyanine for Multifunctional Optoelectronics: Charge Transfer Dynamics, Topological Features, and Device-Level Integration 用于多功能光电子学的量子工程酞菁镁：电荷转移动力学、拓扑特征和器件级集成

IF 2.3 4区化学

ChemistrySelect Pub Date : 2026-10-08 DOI: 10.1002/slct.74759

Imen Cherif, Dorsaf Bouazzi, Mostefa Benhaliliba, Charazade-Elj Benouis, Ahmed Bouriche, Sahbi Ayachi

{"title":"Quantum-Engineered Magnesium Phthalocyanine for Multifunctional Optoelectronics: Charge Transfer Dynamics, Topological Features, and Device-Level Integration","authors":"Imen Cherif, Dorsaf Bouazzi, Mostefa Benhaliliba, Charazade-Elj Benouis, Ahmed Bouriche, Sahbi Ayachi","doi":"10.1002/slct.74759","DOIUrl":"https://doi.org/10.1002/slct.74759","url":null,"abstract":"Magnesium phthalocyanine (MgPc) is investigated as an organic semiconductor through a combined theoretical and experimental approach. Density functional theory (DFT) and time-dependent DFT calculations reveal a moderate HOMO-LUMO gap (2.16 eV), pronounced π→π* and intramolecular charge-transfer transitions, and a low exciton binding energy (0.345 eV), indicating favorable charge separation. Topological and wavefunction analyses (QTAIM, ELF, LOL, RDG-NCI, and Hirshfeld surfaces) elucidate the coexistence of ionic Mg–N coordination and stabilizing non-covalent interactions that support charge transport and exciton delocalization. Experimentally, MgPc thin films prepared by spin coating and thermal evaporation were integrated into Ag/MgPc/n-GaAs/Au-Ge heterojunction diodes. Optical measurements show broad visible absorption and high near-infrared transmittance, with an experimental optical bandgap of 2.94 eV, while current–voltage characteristics confirm rectifying diode behavior. These results demonstrate that MgPc combines tunable electronic structure with functional device performance, highlighting its potential for optoelectronic and photovoltaic applications.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"11 38","pages":""},"PeriodicalIF":2.3,"publicationDate":"2026-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/slct.74759","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149146219","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

Catalyst-Free Synthesis of 9H-Fluorene-Based Petasis Borono–Mannich Adducts: Design, Optimization, Anti-Inflammatory Activity, and Molecular Docking Studies 无催化剂合成9h -芴基Petasis Borono-Mannich加合物：设计、优化、抗炎活性和分子对接研究

IF 2.3 4区化学

ChemistrySelect Pub Date : 2026-10-08 DOI: 10.1002/slct.74779

Jyoti Kuchhadiya, Jignesh H. Kamdar, Gautam Kumar Dhuda, Khushal Kapadiya

{"title":"Catalyst-Free Synthesis of 9H-Fluorene-Based Petasis Borono–Mannich Adducts: Design, Optimization, Anti-Inflammatory Activity, and Molecular Docking Studies","authors":"Jyoti Kuchhadiya, Jignesh H. Kamdar, Gautam Kumar Dhuda, Khushal Kapadiya","doi":"10.1002/slct.74779","DOIUrl":"https://doi.org/10.1002/slct.74779","url":null,"abstract":"<div>\u0000 \u0000 In this study, we report a catalyst-free Petasis Borono–Mannich approach for the efficient synthesis of novel 9H-fluorene-based alkyl-amino derivatives with potential anti-inflammatory activity. The reaction, involving 2-fluorenecarboxaldehyde, various secondary amines, and substituted boronic acids, was optimized using 1,4-dioxane and molecular sieves at 90°C, affording a series of compounds (4a–4o) in excellent yields. Biological evaluation via bovine serum albumin (BSA) denaturation assay revealed promising anti-inflammatory activity, with compound 4o (IC50 = 13.02 µM) showing efficacy comparable to diclofenac sodium (IC50 = 12.11 µM). Structure–activity relationship (SAR) analysis indicated N-methylpiperazine and electron-donating aryl boronic acids as key contributors to potency. Molecular docking against COX-1 identified compound 4o as having the most favorable predicted docking score (−10.2 kcal/mol). Additionally, 100 ns molecular dynamics simulation of the lead 1EQG–4o complex provided further insight into its conformational behavior and residue-level flexibility under dynamic conditions. Preliminary in silico ADMET assessment indicated generally favorable absorption-related properties across the series, while also identifying potential toxicity liabilities that require experimental validation.\u0000 </div>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"11 38","pages":""},"PeriodicalIF":2.3,"publicationDate":"2026-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149146220","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

RETRACTION: Intermolecular Interactions Between Nitrosourea and Polyoxometalate Compounds 缩回：亚硝基脲和多金属酸氧化合物的分子间相互作用

IF 2.3 4区化学

ChemistrySelect Pub Date : 2026-10-08 DOI: 10.1002/slct.74709

{"title":"RETRACTION: Intermolecular Interactions Between Nitrosourea and Polyoxometalate Compounds","authors":"","doi":"10.1002/slct.74709","DOIUrl":"https://doi.org/10.1002/slct.74709","url":null,"abstract":"RETRACTION: M. D. Mohammadi, F. Abbas, H. Louis, L. E. Afahanam and T. E. Gber, “Intermolecular Interactions between Nitrosourea and Polyoxometalate compounds,” ChemistrySelect 7, no. 36 (2022): e202202535, https://doi.org/10.1002/slct.202202535The above article, published online on 22 September 2022 in Wiley Online Library (wileyonlinelibrary.com), has been retracted by agreement between the journal Editor-in-Chief, Jos Lenders; the publishing Chemistry Europe societies; and Wiley-VCH GmbH.Following publication, the editorial team identified concerns affecting the results presented in this article. An investigation identified deficiencies in the descriptions of the figures and of the data presented in Table 3, and other errors within the article. These flaws substantially affect the comprehensibility of the presented research.The authors were asked to comment on the concerns raised and to provide the original data supporting the reported results but did not respond. As the findings could not be verified, the conclusions of this article are considered unreliable.The authors have been informed of the decision to retract.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"11 38","pages":""},"PeriodicalIF":2.3,"publicationDate":"2026-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/slct.74709","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149146218","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

Microwave-Assisted Grafting of Mucuna pruriens Gum as a Sustained-Release Modifying Polymer for Ibuprofen Tablets 微波辅助移植法制备布洛芬片剂的葡黏胶缓释改性聚合物

IF 2.3 4区化学

ChemistrySelect Pub Date : 2026-10-08 DOI: 10.1002/slct.74335

K. B. Ghatge, K. D. Patil, S. A. Arvindekar, K. P. Haval, P. B. Choudhari

{"title":"Microwave-Assisted Grafting of Mucuna pruriens Gum as a Sustained-Release Modifying Polymer for Ibuprofen Tablets","authors":"K. B. Ghatge, K. D. Patil, S. A. Arvindekar, K. P. Haval, P. B. Choudhari","doi":"10.1002/slct.74335","DOIUrl":"https://doi.org/10.1002/slct.74335","url":null,"abstract":"<div>\u0000 \u0000 Natural polysaccharides are potential excipients for controlled drug delivery. However, their pharmaceutical application is often limited due to poor swelling behavior and poor matrix-forming ability. The present work deals with the chemical modification of the gum of Mucuna pruriens by microwave assisted acrylamide graft polymerization for the development of novel sustained release matrix polymer for ibuprofen tablets. Design of Experiments (DoE) is used for optimizing the grafting process and the optimized polymer is characterized by suitable methods. The successful graft polymerization was supported by GPC analysis that showed an increase in the molecular weight from Mn 1,168 g/mol and Mw 1,230 g/mol for native Mucuna pruriens gum to Mn 1.72 × 106 g/mol and Mw 5.16 × 106 g/mol for AAm-g-MPG with the increase in polydispersity index from 1.053 to 2.994. FTIR and solid-state 13C NMR confirm the incorporation of acrylamide, while DSC, PXRD and SEM show improved thermal stability, reduced crystallinity and the formation of a porous morphology. The wet-granulated formulation limits ibuprofen release to 51.21% after 12 h, compared with 60.0% for direct compression, 80.2% and 83.0% for native gum, and 95.0% and 95.5% for HPMC formulations, establishing AAm-g-MPG as a promising polymer for sustained oral drug delivery.\u0000 </div>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"11 38","pages":""},"PeriodicalIF":2.3,"publicationDate":"2026-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149146310","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

Coumarin-Benzimidazole Hybrids as Multitarget Scaffolds for Antileishmanial Drug Discovery 香豆素-苯并咪唑复合物作为抗利什曼原虫药物发现的多靶点支架

IF 2.3 4区化学

ChemistrySelect Pub Date : 2026-10-08 DOI: 10.1002/slct.74741

Fernanda Melo Jucá, Damião Sampaio de Sousa, Caio Henrique Alexandre Roberto, Márcia Machado Marinho, Emmanuel Silva Marinho

{"title":"Coumarin-Benzimidazole Hybrids as Multitarget Scaffolds for Antileishmanial Drug Discovery","authors":"Fernanda Melo Jucá, Damião Sampaio de Sousa, Caio Henrique Alexandre Roberto, Márcia Machado Marinho, Emmanuel Silva Marinho","doi":"10.1002/slct.74741","DOIUrl":"https://doi.org/10.1002/slct.74741","url":null,"abstract":"Leishmaniasis is a globally distributed zoonosis and a major challenge to public health, with increasing incidence and limited therapeutic options marked by toxicity and emerging resistance. Aiming to identify safer and more effective alternatives for disease control, this study evaluated the antileishmanial potential of coumarin-benzimidazole hybrids through structure-based virtual screening, targeting two essential enzymes of Leishmania spp., Cathepsin B (CatB), and N-myristoyltransferase (NMT). Molecular docking simulations revealed higher binding affinities for all hybrids compared with the reference drug miltefosine (MTF), with CBZ2 and CBZ3 showing the strongest interactions with CatB and NMT, respectively. Molecular dynamics simulations (200 ns) confirmed the conformational stability of these complexes, supported by Root-mean-square deviation (RMSD)/Root-mean-square fluctuation (RMSF) analyses and persistent hydrogen bonds. MM/GBSA calculations further indicated favorable binding free energies. Additionally, CBZ2 and CBZ3 presented a favorable balance between permeability and lipophilicity, suggesting adequate passive membrane diffusion and a viable predicted pharmacokinetic profile. These findings highlight coumarin-benzimidazole hybrids as promising candidates for future antileishmanial drug development research.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"11 38","pages":""},"PeriodicalIF":2.3,"publicationDate":"2026-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/slct.74741","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149146290","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

Green Synthesis of Starch Nanoparticles Using Endemic Alyssum giosnanum Extract: Structural Characterization and Antioxidant, Antimicrobial, and Photocatalytic Applications 绿色合成纳米淀粉：结构表征及抗氧化、抗菌和光催化应用

IF 2.3 4区化学

ChemistrySelect Pub Date : 2026-10-07 DOI: 10.1002/slct.74666

Oskay Kahraman, Pınar Küce Cevik, Ersan Turunc, Riza Binzet

{"title":"Green Synthesis of Starch Nanoparticles Using Endemic Alyssum giosnanum Extract: Structural Characterization and Antioxidant, Antimicrobial, and Photocatalytic Applications","authors":"Oskay Kahraman, Pınar Küce Cevik, Ersan Turunc, Riza Binzet","doi":"10.1002/slct.74666","DOIUrl":"https://doi.org/10.1002/slct.74666","url":null,"abstract":"<div>\u0000 \u0000 Starch nanoparticles (SNPs) have attracted attention as sustainable nanomaterials, owing to their biodegradability, biocompatibility, and versatile application potential. In this study, SNPs were synthesized via a green approach using the endemic Turkish plant Alyssum giosnanum. The synthesized nanoparticles were characterized by XRD, FTIR, SEM, and zeta potential analyses to evaluate their structural and physicochemical properties. The SNPs exhibited an average particle size of 54.52 nm and a zeta potential of −20.5 mV, indicating good colloidal stability. XRD confirmed that the native A-type crystalline structure of starch was preserved after nanoparticle formation, while SEM revealed the transformation of starch granules into nanosized particles. The SNPs showed a water absorption capacity of 1.25 g/g and an oil absorption capacity of 0.61 g/g. Moderate antioxidant activity was observed in free radical scavenging assays. Antimicrobial evaluation demonstrated inhibition zones of 12.3, 14.4, 17.6, and 14.4 mm against Escherichia coli, Pseudomonas aeruginosa, Enterobacter aerogenes, and Candida albicans, respectively, with corresponding MIC99 values of 304.87, 279.39, 244.19, and 222.65 µg/mL. Furthermore, under UV irradiation in the presence of H2O2, the SNPs achieved photocatalytic degradation efficiencies of 90.14% for methylene blue and 83.21% for rhodamine B, outperforming native starch and highlighting their potential as multifunctional nanomaterials.\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":"149100260","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

Inhibitory Assessment of Centella asiatica-based Endophytic Bacillus pumilus Extract on Biofilm and Quorum Sensing of Pseudomonas aeruginosa 积雪草内生芽孢杆菌提取物对铜绿假单胞菌生物膜和群体感应的抑制作用评价

IF 2.3 4区化学

ChemistrySelect Pub Date : 2026-10-07 DOI: 10.1002/slct.74757

Mayur J. Nath, Shubham R. Choudhury, Priyanka, Yukta Mukhi, Ajit K. Singh, Kasturi Saloi, Vandan Nagar, Rohini Muthuswani, Sanjay K. S. Patel, Manabendra Mandal

{"title":"Inhibitory Assessment of Centella asiatica-based Endophytic Bacillus pumilus Extract on Biofilm and Quorum Sensing of Pseudomonas aeruginosa","authors":"Mayur J. Nath, Shubham R. Choudhury,  Priyanka, Yukta Mukhi, Ajit K. Singh, Kasturi Saloi, Vandan Nagar, Rohini Muthuswani, Sanjay K. S. Patel, Manabendra Mandal","doi":"10.1002/slct.74757","DOIUrl":"https://doi.org/10.1002/slct.74757","url":null,"abstract":"<div>\u0000 \u0000 Endophytes are ubiquitous across nearly all plant species, exhibit rich biodiversity, and serve as a vital source of natural bioactive compounds that can be used as alternatives to antibiotics. In this study, Centella asiatica-based endophyte MM02, identified as Bacillus pumilus, was examined for antimicrobial activity against various pathogens and for its potential to inhibit Pseudomonas aeruginosa biofilm formation and quorum-sensing (QS)-regulated virulence. The compositional analysis of the MM02 crude extract revealed the presence of diverse bioactive compounds, as validated by biochemical and chromatographic analyses with potential plant-growth-promoting, antimicrobial, anti-biofilm, and anti-QS properties. The extract inhibits biofilm and exopolysaccharide formation in a dose-dependent manner, up to 87.8%, and various QS-dependent and virulence activities, up to 85.3%. Microscopy, virulence gene expression, and in-silico analyses successfully validated biofilm and QS inhibition in P. aeruginosa. These findings demonstrate that a novel endophytic B. pumilus extract enriched in biomolecules can be used to treat P. aeruginosa as a sustainable alternative to antibiotics.\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":"149100273","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

[BMIM]OAc-Mediated One-Pot Synthesis of Pyrazolo[4,3-a]acridines and Their Pharmaceutical Evaluations [BMIM] oac介导的一锅法合成吡唑[4,3-a]吖啶类化合物及其药理评价

IF 2.3 4区化学

ChemistrySelect Pub Date : 2026-10-07 DOI: 10.1002/slct.74697

Anup D. Vadodariya, Savan S. Bhalodiya, Chirag D. Patel, Shana Balachandran, Madan Kumar Arumugam, Hitendra M. Patel

{"title":"[BMIM]OAc-Mediated One-Pot Synthesis of Pyrazolo[4,3-a]acridines and Their Pharmaceutical Evaluations","authors":"Anup D. Vadodariya, Savan S. Bhalodiya, Chirag D. Patel, Shana Balachandran, Madan Kumar Arumugam, Hitendra M. Patel","doi":"10.1002/slct.74697","DOIUrl":"https://doi.org/10.1002/slct.74697","url":null,"abstract":"<div>\u0000 \u0000 An environmentally friendly one-pot synthesis of pyrazolo[4,3-a]acridine derivatives 4(a–o) has been developed using 1-butyl-3-methylimidazolium acetate ([BMIM]OAc) as a green and recyclable catalyst in ethanol under reflux conditions. The reaction between 5-aminoindazole, dimedone, and various isatin derivatives resulted in high yields (84%–96%) of the desired compounds within short reaction times. Structural characterization was achieved using NMR and mass spectrometry. The synthesized compounds were evaluated for antimicrobial and anticancer activities. Compounds 4e, 4k, and 4n exhibited strong antibacterial and antifungal effects, with zones of inhibition comparable to standard drugs. Additionally, compounds 4c, 4e, 4k, and 4m demonstrated potent cytotoxicity against MDA-MB-231, MCF-7, and SiHa cancer cell lines, with IC50 values close to that of paclitaxel. These findings suggest that the synthesized pyrazolo[4,3-a]acridines are promising scaffolds for future antimicrobial and anticancer drug development.\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":"149100272","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