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Cover Picture: (ChemistrySelect 11/2025)

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-03-12 DOI: 10.1002/slct.202581101

引用次数: 0

Modulating Electronic Structures of Cellulose-Derived Carbon and Nitrogen Composite to Enhance Photocatalytic Degradation of Emerging Contaminants

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-03-12 DOI: 10.1002/slct.202405551

Zhaoyang Pan, Xinli Hu, Xuan Fu, Kerou Gao, Libo Wang

{"title":"Modulating Electronic Structures of Cellulose-Derived Carbon and Nitrogen Composite to Enhance Photocatalytic Degradation of Emerging Contaminants","authors":"Zhaoyang Pan, Xinli Hu, Xuan Fu, Kerou Gao, Libo Wang","doi":"10.1002/slct.202405551","DOIUrl":"https://doi.org/10.1002/slct.202405551","url":null,"abstract":"Modeling photocatalytic techniques for developing innovative photocatalysts comes out as an efficient method to eradicate the emerging antibiotic contamination and remedy the polluted environment. Although massive efforts have been devoted to this, the related interfacial processes along with catalytic mechanism at the atomic level could be decisive yet remain unclear. In the work, a cellulose-derived carbon composite has been prepared by coupling with graphitic carbon nitride. It achieves the photocatalytic degradation rate towards antibiotics (levofloxacin hydrochloride and ciprofloxacin hydrochloride) in water. The complementing density functional theory calculations suggest chemical couplings at catalyst-adsorbate interface. This promotes electron-hole interfacial transfer and spatial separation and boosts photocatalytic reactions. Degradation follows direct hole (h+) and indirect •O2− oxidation mechanisms. Doping with nickel and zinc further modulates the electronic structures of the resulted catalyst. The raised oxidative ability of the nickel-doped catalyst can oxidize H2O to give •OH, which opens an additional path that •OH degrades antibiotics.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 11","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143602559","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

Construction of Phosphonyl and Sulfonyl 3-Methylene-Oxindoles via Nucleophilic Vinylic Substitution

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-03-12 DOI: 10.1002/slct.202405560

Zhen Chen, Xiaoli Zhu, Mengyuan Wu, Prof. Dr. Hong Wang, Dr. Mingxing Yin, Dr. Xiaoze Bao

引用次数: 0

Synthesis of Zeolite Molecular Sieve from Coal Fly Ash and its Performance in Adsorption and Removal of Ammonia Nitrogen from Wastewater

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-03-11 DOI: 10.1002/slct.202406001

Yunxin Xie, Jiayi Huang, Ting Zhao, Kejie Li, Yining Lu, Ji Zhang, Chunmei Li, Furen Zhang

{"title":"Synthesis of Zeolite Molecular Sieve from Coal Fly Ash and its Performance in Adsorption and Removal of Ammonia Nitrogen from Wastewater","authors":"Yunxin Xie, Jiayi Huang, Ting Zhao, Kejie Li, Yining Lu, Ji Zhang, Chunmei Li, Furen Zhang","doi":"10.1002/slct.202406001","DOIUrl":"https://doi.org/10.1002/slct.202406001","url":null,"abstract":"The Earth has relatively abundant coal resources, and a large amount of solid fly ash waste is generated with the development of industry. The synthesis of zeolites from waste coal fly ash has become an increasingly promising remedy for the crisis of coal fly ash production and disposal. The results of the study showed that the zeolite molecular sieve derived from fly ash exhibited good activity in the adsorption and removal of ammonia nitrogen from wastewater. The synthesized zeolite molecular sieves were characterized by XRD, SEM, TEM, TG analysis, EDS image mapping, and low-temperature nitrogen adsorption/desorption isotherms. Furthermore, the influences of time, pH, temperature, type of competing cation in solution, and initial concentration of ammonium chloride on the adsorption experiment were also explored. The catalysts exhibited good catalytic reactivity superior to other commonly used aluminosilicate catalysts. In addition, the recyclability experiment indicated that the molecular sieve derived from coal fly ash displayed recyclability.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 10","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143594975","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

Dual-Responsive PPy-AIPH@LA Nanoplatform for Synergistic Photothermal and Thermodynamic Therapy of Colorectal Cancer

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-03-11 DOI: 10.1002/slct.202500263

Liang Zhang, Jiahao Qian, Xinyuan Zhang, Yanwei Lv, Jiulong Zhao, Prof. Shige Wang, Prof. Hao Xu

{"title":"Dual-Responsive PPy-AIPH@LA Nanoplatform for Synergistic Photothermal and Thermodynamic Therapy of Colorectal Cancer","authors":"Liang Zhang, Jiahao Qian, Xinyuan Zhang, Yanwei Lv, Jiulong Zhao, Prof. Shige Wang, Prof. Hao Xu","doi":"10.1002/slct.202500263","DOIUrl":"https://doi.org/10.1002/slct.202500263","url":null,"abstract":"In this study, we introduce a novel nanoplatform, polypyrrole (PPy)-2,2′-Azobis[2-(2-imidazolin-2-yl)propane] dihydrochloride (AIPH)@lauric acid (LA) (PPy-AIPH@LA) nanoparticles (NPs), designed to overcome these limitations through synergistic photothermal therapy (PTT) and photodynamic therapy (PDT). This dual-responsive system incorporates PPy for efficient photothermal conversion, AIPH for thermos-responsive and oxygen-independent free radical generation, and LA as a thermally responsive encapsulation layer. The LA coating melts upon 808 nm near-infrared laser irradiation, releasing AIPH and free radicals to enable precise spatiotemporal activation of therapeutic effects. PPy-AIPH@LA demonstrates exceptional photothermal conversion efficiency (55.74%) and generates sufficient radicals to enhance PDT efficacy, even in hypoxic tumor microenvironments. In vitro studies revealed concentration-dependent tumor cell ablation and inhibition of migration, while in vivo experiments showed that the combined PTT-PDT treatment achieved an impressive 90.7% tumor growth inhibition rate in a mouse colon cancer cells CT-26 murine model, with no significant systemic toxicity. Molecular analyses further revealed modulations in pathways associated with tumor metabolism, apoptosis, and immune escape, highlighting the comprehensive therapeutic potential of this nanoplatform. These findings underscore the potential of PPy-AIPH@LA as a safe, effective, and minimally invasive nanotherapeutic platform for combating CRC and other solid tumors.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 10","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143594976","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

CoCrNi-Based High-Efficiency High-Entropy Alloy Nanoelectrocatalysts Al0.3Cu0.1(CoCrNi-X)0.6 for OER Application

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-03-11 DOI: 10.1002/slct.202406176

Guangyi Liu, Yao Zhao, Xuanhao Li, Baolin Yi, Tiehui Fang, Junhua You

{"title":"CoCrNi-Based High-Efficiency High-Entropy Alloy Nanoelectrocatalysts Al0.3Cu0.1(CoCrNi-X)0.6 for OER Application","authors":"Guangyi Liu, Yao Zhao, Xuanhao Li, Baolin Yi, Tiehui Fang, Junhua You","doi":"10.1002/slct.202406176","DOIUrl":"https://doi.org/10.1002/slct.202406176","url":null,"abstract":"To find nonprecious metal high-entropy alloy nanoparticles (HEA-NPs) electrocatalysts that perform even better in electrolytic water OER and to learn more about the reasons for their superior performance. This experiment successfully prepared nanocatalysts Al0.3Cu0.1(CoCrNi-X)0.6 (X = Mo, Ti and V) by simple mechanical ball milling. The electrocatalyst Al0.3Cu0.1(CoCrNiMo)0.6 exhibits excellent reaction kinetics, with an overpotential of only 243 mV and a Tafel slope of 191.59 mV·dec−1 at a current density of 10 mA·cm−2. It also has a low impedance that hinders charge transfer during catalysis and can maintain catalytic stability for over 50 h. It has better catalytic activity than the other three catalysts, which is attributed to fine nanostructure and complex duplex crystal structure (FCC + BCC), resulting in the specific surface area of the electrocatalyst having more catalytic active sites as well as the synergistic promotion of Mo and other elements, which was the most conducive to accelerating the OER. This indicates that the element Mo is the optimal catalytic doping element among the above three elements, followed by V and Ti, which is significant in the field of doping catalytically active elements in nanostructured HEA electrodes to enhance the performance of catalysts for OER and energy conservation.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 10","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143594981","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

DFT and QM/MM Study of interactions of NSAIDs and Beta-Blockers with DNA

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-03-11 DOI: 10.1002/slct.202404564

Işılay Öztürk, Toomas Tamm, Armağan Kınal

{"title":"DFT and QM/MM Study of interactions of NSAIDs and Beta-Blockers with DNA","authors":"Işılay Öztürk, Toomas Tamm, Armağan Kınal","doi":"10.1002/slct.202404564","DOIUrl":"https://doi.org/10.1002/slct.202404564","url":null,"abstract":"This study investigated the interactions of widely used NSAIDs and beta-blocker drugs with DNA using quantum mechanics with the aim of understanding the applicability of QM models to large systems. Using the ωB97X-D/6–31+G(d,p) DFT method, we analyzed drug-nucleobase binding and found that oxaprozin and mefenamic acid significantly distorted nucleobase pair geometries, displacing thymine in adenine–thymine pairs and guanine in cytosine–guanine pairs. These distortions suggest a potential mechanism underlying the adverse effects of these drugs. To extend our model, we employed QM/MM simulations to observe interactions between mefenamic acid and DNA fragments in an explicit solvent environment. Simulations revealed that mefenamic acid primarily interacted with cytosine nucleobases, disrupting hydrogen bonds and indicating an intercalative binding mode. Single-point energy calculations validated the QM/MM results, showing agreement with the QM model, while highlighting the need for comprehensive models to fully evaluate drug-DNA interactions. Our findings demonstrate that QM models can effectively predict interactions in larger systems, providing insights into drug mechanisms and potential side effects.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 10","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143594977","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

Exploring the Possible Allosteric Binding Sites of Plasmodium falciparum Hypoxanthine-Guanine-Xanthine Phosphoribosyl Transferase (PfHGXPRT) with Iso-Mukaadial Acetate and Ursolic Acid Acetate Using Computational Approaches

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-03-11 DOI: 10.1002/slct.202404397

Nicolaas Salomane, Dr. Ndumiso Nhlakanipho Mhlongo, Dr. Fortunate Mokoena, Dr. Thendo Mafuna, Prof. Mthokozisi Simelane

{"title":"Exploring the Possible Allosteric Binding Sites of Plasmodium falciparum Hypoxanthine-Guanine-Xanthine Phosphoribosyl Transferase (PfHGXPRT) with Iso-Mukaadial Acetate and Ursolic Acid Acetate Using Computational Approaches","authors":"Nicolaas Salomane, Dr. Ndumiso Nhlakanipho Mhlongo, Dr. Fortunate Mokoena, Dr. Thendo Mafuna, Prof. Mthokozisi Simelane","doi":"10.1002/slct.202404397","DOIUrl":"https://doi.org/10.1002/slct.202404397","url":null,"abstract":"Malaria parasites use PfHGXPRT to convert 6-oxopurine substrate bases to their respective nucleotides, essential for parasite replication within the human host. Inhibitors targeting PfHGXPRT may also bind to the human homolog, HsHGPRT due to the conserved active site residues. This may lead to unintended toxicity and side effects. To address this, we employed an in silico binding pocket workflow involving FTMap, FTSite, Protein Allosteric and Regulatory Sites (PARS), and Protein Allosteric Sites Server (PaSSer) to identify potential allosteric sites on PfHGXPRT that are distinct from HsHGPRT. In addition to the active site (pocket I), pockets II and IV were identified as potential allosteric sites. Pocket II was located close to pocket I. Potential inhibitors, Iso-mukaadial acetate (IMA) and Ursolic acid acetate (UAA) were docked into pocket II of PfHGXPRT. They exhibited docking scores of −4.3 and −3.3 kcal/mol respectively. The biomolecular behaviour of PfHGXPRT and HsHGPRT bound to IMA at pocket II was investigated with molecular dynamics and IMA- PfHGXPRT had more stable ligand complex. IMA binding at PfHGXPRT pocket II involved different residues compared to HsHGPRT as evident with protein alignment, thus suggesting it as a potential allosteric site that can be explored further to understand the activity of PfHGXPRT.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 10","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/slct.202404397","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143594978","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

Regio- and Diastereoselectivity of 1,3-dipolar Cycloaddition Reaction Between Sugar-Derived Nitrile Oxides and trans-Ethylcinnamate: DFT and QTAIM Analysis 糖衍生腈氧化物与反式-乙基肉桂酸酯之间的 1,3-二极环加成反应的区域和非对映选择性：DFT 和 QTAIM 分析

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-03-11 DOI: 10.1002/slct.202500071

Oumayma Abdessadak, Mohammed Aziz Ajana, Tahar Lakhlifi, Mohammed Bouachrine

引用次数: 0

Inhibition of Mycobacterium tuberculosis Cell Wall Biosynthesis by Repurposing Drugs: Molecular Docking, Simulation, and 3D QSAR

IF 1.9 4区化学

ChemistrySelect Pub Date : 2025-03-11 DOI: 10.1002/slct.202404932

Arunika Krishnan, Faez Iqbal Khan, Sudarkodi Sukumar, Booja CS, Mahadev Ota, Md. Khurshid Alam Khan

{"title":"Inhibition of Mycobacterium tuberculosis Cell Wall Biosynthesis by Repurposing Drugs: Molecular Docking, Simulation, and 3D QSAR","authors":"Arunika Krishnan, Faez Iqbal Khan, Sudarkodi Sukumar, Booja CS, Mahadev Ota, Md. Khurshid Alam Khan","doi":"10.1002/slct.202404932","DOIUrl":"https://doi.org/10.1002/slct.202404932","url":null,"abstract":"Mycobacterium tuberculosis remains a serious global health challenge, responsible for millions of tuberculosis cases annually. The enzyme embB is critical in the biosynthesis of arabinogalactan, a key component of the mycobacterial cell envelope, and is linked to resistance against the antituberculosis drug ethambutol. This study explored the inhibitory potential of FDA approved drugs and their analogues against embB. Among all drugs, dihydroergotamine scored the highest, with a XP docking score of −7.356 kcal/mol. The study was extended to identify analogues of dihydroergotamine and was sourced from PubChem. The dihydroergotamine analogues PubChem CID 5319635 (−11.355 kcal/mol) and 182505 (−8.214 kcal/mol) with high docking scores were selected and molecular dynamics simulations were performed for 150 ns to verify the stability of the interactions. Additionally, a 3D quantitative structure–activity relationship (3D QSAR) analysis was performed with indole alkaloids and their derivatives exhibiting antitubercular properties, resulting in a reliable field-based model. Using this model, predicted pMIC values for CID 5319635 (pMIC: 4.913) and CID 182505 (pMIC: 5.285) were found to be better than the experimental pMIC of ethambutol (4.407). The study thus concludes that CID 5319635 and CID 182505 form stable complexes with embB, positioning them as promising lead compounds for tuberculosis treatment.","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 10","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143594980","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