Nanoscale Advances最新文献

{"title":"Synthesis, molecular docking, pharmacological evaluation, MD simulation, and DFT calculations of quinazolin-12-one derivatives as PDK1 inhibitors†","authors":"Zahra Sadeghian, Mohammad Bayat and Davood Gheidari","doi":"10.1039/D5NA00182J","DOIUrl":"10.1039/D5NA00182J","url":null,"abstract":"<p >3-Phosphoinositide-dependent protein kinase-1(PDK1) is a vital kinase in cellular signaling that regulates growth and survival, playing a crucial role in cancer by activating Akt within the PI3K/Akt pathway. Elevated PDK1 levels correlate with tumor progression and chemotherapy resistance, highlighting its potential as a therapeutic target and biomarker. Schiff bases (SBs) are widely utilized as anticancer agents, as well as for antiviral, antipyretic, antimicrobial, antifungal, antiproliferative, and anti-inflammatory purposes. In this study, we synthesized a series of new quinazolin-12-one derivatives with moderate to good yields (72–92%) and evaluated their efficacy against PDK1 using <em>in silico</em> methods. Comprehensive computational studies, including quantum chemical calculations, molecular docking, molecular dynamics (MD), and absorption, distribution, metabolism, excretion, and toxicity (ADMET) profiling, were performed. Density functional theory (DFT) analysis with the B3LYP/6-31++G (d, p) basis set indicated a promising reactivity profile for the synthesized compounds. The oxygen atoms and π-system of the title compound exhibit high chemical reactivity, serving as electron donor sites and targets for electrophilic attack. Docking analysis with PDK1 enzymes revealed that all compounds, with docking scores between −9.99 and −10.44, demonstrated greater binding affinity than the native ligand, which had a score of −9.49. Among these, compound <strong>3f</strong>, with an energy of −10.44 kcal mol<small>⁻¹</small>, displayed the strongest binding affinity. The MD simulation showed that Ala162 stands out with a notably high interaction fraction, suggesting that it may be a critical residue for the binding affinity of compound <strong>3f</strong>. The analysis of ADMET properties indicated that all inhibitor compounds exhibit favorable pharmacological characteristics, including adherence to Lipinski's Rule of Five (Ro5) as well as the Ghose, Veber, and Egan rules. Additionally, the physicochemical properties demonstrate that all synthesized compounds are capable of human intestinal absorption and have the ability to penetrate the blood–brain barrier (BBB).</p>","PeriodicalId":18806,"journal":{"name":"Nanoscale Advances","volume":" 18","pages":" 5760-5783"},"PeriodicalIF":4.6,"publicationDate":"2025-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12341467/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144847586","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Copper ferrite–graphene oxide catalyst for enhanced peroxymonosulfate activation and pollutant degradation","authors":"Imane Sebah and Moustapha Belmouden","doi":"10.1039/D5NA00409H","DOIUrl":"10.1039/D5NA00409H","url":null,"abstract":"<p >In this study, a magnetic nanocomposite of copper ferrite (CuFe<small>₂</small>O<small>₄</small>) supported on reduced graphene oxide (rGO) was synthesized <em>via</em> a solvothermal method and applied as a catalyst for the activation of peroxymonosulfate (PMS) to degrade Orange G (OG) dye in aqueous solution. The structure and morphology of the catalyst were thoroughly characterized using XRD, FTIR, SEM, STEM, and nitrogen adsorption–desorption analyses. The rGO/CuFe<small>₂</small>O<small>₄</small> composite demonstrated superior catalytic performance, achieving 90.8% OG removal within 60 minutes, attributed to its enhanced surface area, efficient radical generation, and strong interaction between rGO and CuFe<small>₂</small>O<small>₄</small>. The system exhibited high activity across a wide pH range, significant mineralization (78% TOC removal), and good recyclability over four cycles. The catalyst also effectively degraded other dyes including rhodamine B (78%), methylene blue (86%), and methyl orange (89%) under similar conditions. These findings suggest that rGO/CuFe<small>₂</small>O<small>₄</small> is a promising, reusable catalyst for advanced oxidation processes in wastewater treatment.</p>","PeriodicalId":18806,"journal":{"name":"Nanoscale Advances","volume":" 18","pages":" 5646-5657"},"PeriodicalIF":4.6,"publicationDate":"2025-08-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12336850/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144835734","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Semiconductor NbSe2 nanoparticles synthesized at various temperatures: a novel promising antifungal candidate with in vitro wound healing potential","authors":"Shivani R. Bharucha, Mehul S. Dave, Sunil H. Chaki, Tushar A. Limbani, Ashish Bhatt and Apurva C. Kadia","doi":"10.1039/D5NA00116A","DOIUrl":"10.1039/D5NA00116A","url":null,"abstract":"<p >This study reports the synthesis of niobium diselenide (NbSe<small>₂</small>) nanoparticles at room temperature (RT), 70 °C, and 100 °C <em>via</em> a sonochemical method, followed by an assessment of their structural, morphological, antimicrobial, cytotoxic, and wound healing properties. X-ray diffraction, scanning electron microscopy, and transmission electron microscopy analyses revealed changes in the crystallinity, size, and morphology of the nanoparticles as a function of synthesis temperature. The sample synthesized at 70 °C exhibited the highest cytotoxicity against HaCaT cells, while those synthesized at RT and 100 °C showed moderate and low cytotoxicity, respectively. Antimicrobial properties varied: the RT nanoparticles showed the highest inhibition against <em>Aspergillus niger</em>, while the 100 °C nanoparticles demonstrated some inhibition against <em>Candida albicans</em>. Wound healing assays revealed that the RT synthesized nanoparticles promoted the highest wound closure (94.78%) at a concentration of 0.5 μg mL<small>⁻¹</small>. These results highlight the influence of synthesis temperature on the biological properties of NbSe<small>₂</small> nanoparticles, suggesting their potential for therapeutic applications in regenerative medicine, with the RT sample showing the most promising outcomes.</p>","PeriodicalId":18806,"journal":{"name":"Nanoscale Advances","volume":" 18","pages":" 5701-5719"},"PeriodicalIF":4.6,"publicationDate":"2025-08-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12337769/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144835735","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Defect identification in monolayer MoTe2 through tunneling tip-induced charging and theoretical analysis","authors":"Pablo Casado, Michele Pisarra, Fabian Calleja, Cristina Díaz, Fernando Martín, Amadeo L. Vázquez de Parga and Manuela Garnica","doi":"10.1039/D5NA00501A","DOIUrl":"10.1039/D5NA00501A","url":null,"abstract":"<p >Defects in transition metal dichalcogenides (TMDs) are pivotal in modulating their electronic, optical, and catalytic properties. Investigating these defects is essential for advancing both fundamental knowledge and practical applications. In this study, we examine the individual defects in a monolayer of MoTe<small>₂</small> supported on graphene grown on an Ir(111) substrate by means of scanning tunneling microscopy (STM). Charging rings appear at distinct bias voltages, revealing ionization levels of doping centers located either below or above the Fermi level. Although direct STM visualization of point defects was not achieved, the combination of scanning tunneling spectroscopy (STS) and density functional theory (DFT) calculations enabled the identification of the structural origins of the charge states. Our results demonstrate a powerful tool for uncovering the electronic and structural characteristics of atomic-scale defects in MoTe<small>₂</small>, contributing to the understanding of defect-driven electronic properties in transition metal dichalcogenides.</p>","PeriodicalId":18806,"journal":{"name":"Nanoscale Advances","volume":" 18","pages":" 5637-5645"},"PeriodicalIF":4.6,"publicationDate":"2025-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12334125/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144817151","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Zeolitic imidazolate framework-22: high hydrophilicity, water resistance, and proton conduction","authors":"Hiroi Sei, Hitoshi Kasai and Kouki Oka","doi":"10.1039/D5NA00686D","DOIUrl":"10.1039/D5NA00686D","url":null,"abstract":"<p >Among metal–organic frameworks (<strong>MOF</strong>s), zeolitic imidazolate frameworks (<strong>ZIF</strong>s) enable precise design of pore structures, and most of them exhibit high water resistance. However, no hydrophilic <strong>ZIF</strong> that maintains water resistance and adsorbs water vapor in low-pressure range has been achieved. In the current work, as a <strong>MOF</strong> with both high structural stability and hydrophilicity, we focused on <strong>ZIF-22</strong> that contains one polar uncoordinated <em>N</em>-heteroatom in its organic linker. <strong>ZIF-22</strong> exhibited high water resistance due to presence of an appropriate number (one) of uncoordinated <em>N</em>-heteroatoms. The added polarity from <em>N</em>-heteroatoms allowed <strong>ZIF-22</strong> to exhibit the highest hydrophilicity among <strong>ZIF</strong>s. Furthermore, <strong>ZIF-22</strong> exhibited the highest proton conductivity (1.77 × 10<small>⁻³</small> S cm<small>⁻¹</small> at 363 K and 95% RH) among <strong>ZIF</strong>s without acidic groups or guest proton carriers. These findings provide a design strategy of <strong>MOF</strong>s that achieve hydrophilization while maintaining water resistance and broaden their application range in aqueous environments.</p>","PeriodicalId":18806,"journal":{"name":"Nanoscale Advances","volume":" 18","pages":" 5501-5506"},"PeriodicalIF":4.6,"publicationDate":"2025-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12352617/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144874200","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Fast assembly of ‘clickable nanogels’ for drug delivery†","authors":"Pasquale Mastella, Aldo Moscardini, Andrea Guerrini and Stefano Luin","doi":"10.1039/D5NA00471C","DOIUrl":"10.1039/D5NA00471C","url":null,"abstract":"<p >Poly(α-glutamic acid) (PGA)-based nanogels (NGs) have garnered significant attention due to their biocompatibility, biodegradability, and potential to be functionalized. Recent advances in click chemistry, particularly strain-promoted azide–alkyne cycloaddition (SPAAC), enable the formation of nanogels under mild, metal-free conditions, preserving biocompatibility and avoiding contamination. In this work, we developed and optimized a protocol based on SPAAC click chemistry for the production of PGA-based NGs; moreover, we investigated their physicochemical properties, stability, and potential for drug delivery by encapsulating doxorubicin (Dox) as a model drug. The produced NGs showed high stability under various storage conditions, especially when containing the drug. We observed sustained drug release in various buffers or media, retention of drug functionality in cell cultures, and its transfer to cell nuclei with a delay of few hours with respect to the free drug. This click-chemistry-based method for NG production can be easily applied to produce different nanostructures, and the original or modified nanogels could serve as carriers not only for hydrophilic drugs, but also for proteins or other biomolecules in a variety of biomedical applications.</p>","PeriodicalId":18806,"journal":{"name":"Nanoscale Advances","volume":" 17","pages":" 5421-5434"},"PeriodicalIF":4.6,"publicationDate":"2025-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12333444/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144817153","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Report on the relevance of perovskite module outdoor ageing performance and indoor UV degradation trend","authors":"Lu Zhang, Dongxue Liu, Guiting Du, Long Cai, Wanlei Dai, Yixin Dong, Huitao Dai, Yongshuai Gong, Shengxiong Zhang, Buyi Yan and Jizhong Yao","doi":"10.1039/D5NA00622H","DOIUrl":"10.1039/D5NA00622H","url":null,"abstract":"<p >Perovskite solar cells have made remarkable progress in laboratory-scale efficiency, positioning them as a promising next-generation photovoltaic technology. However, their long-term operational stability under real-world conditions remains a critical barrier to commercial deployment. This study presents a three-year outdoor field investigation of a micro power station composed of 20 perovskite sub-modules (FA<small>_0.9</small>Cs<small>_0.1</small>PbI<small>₃</small>-based, each measuring 30 cm × 40 cm), deployed in subtropical eastern China and fabricated using scalable, industry-compatible processes. The system was continuously monitored over a three-year period to assess its long-term energy output and operational stability under real-world conditions. In parallel, we developed a spectral-accelerated ageing protocol using a tailored ultraviolet to blue-violet light spectrum, with enhanced intensity in the 390–455 nm range. This method enabled a UV dose of 60 kWh m<small>⁻²</small> at 65 °C to effectively replicate approximately two years of outdoor degradation. The excellent agreement between the UV-aged and field-aged performance validates this as a practical and predictive tool for evaluating the outdoor lifetime of perovskite modules. The sub-modules demonstrated outstanding durability, with only a 2.83% decline in power conversion efficiency after three years of continuous outdoor operation. These findings support the implementation of perovskite-specific reliability testing frameworks and align with emerging international standards such as IEC TS 63624-1, highlighting the importance of tailored UV protocols in preparing perovskite technologies for commercial deployment.</p>","PeriodicalId":18806,"journal":{"name":"Nanoscale Advances","volume":" 19","pages":" 6248-6256"},"PeriodicalIF":4.6,"publicationDate":"2025-08-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12380093/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144961757","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Expression of concern: Flavin-adenine-dinucleotide gold complex nanoparticles: chemical modeling design, physico-chemical assessment and perspectives in nanomedicine","authors":"Celia Arib, Nadia Bouchemal, Maria Barile, Didier Paleni, Nadia Djaker, Nathalie Dupont and Jolanda Spadavecchia","doi":"10.1039/D5NA90056E","DOIUrl":"10.1039/D5NA90056E","url":null,"abstract":"<p >Expression of concern for ‘Flavin-adenine-dinucleotide gold complex nanoparticles: chemical modeling design, physico-chemical assessment and perspectives in nanomedicine’ by Celia Arib <em>et al.</em>, <em>Nanoscale Adv.</em> 2021, <strong>3</strong>, 6144–6156, https://doi.org/10.1039/D1NA00444A.</p>","PeriodicalId":18806,"journal":{"name":"Nanoscale Advances","volume":" 17","pages":" 5435-5435"},"PeriodicalIF":4.6,"publicationDate":"2025-08-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12329578/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144817152","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A more accurate estimation of the specific surface area of TiO2 nanoparticles capped with organic ligands","authors":"Masahiko Sagawa, Shohei Yamashita and Yohei Okada","doi":"10.1039/D5NA00732A","DOIUrl":"10.1039/D5NA00732A","url":null,"abstract":"<p >The specific surface area is important information for nanoparticles. Herein, we demonstrate that treatment with F<small>⁻</small> ions can strip organic ligands from the surface of TiO<small>₂</small> nanoparticles, which enables a more accurate estimation of the specific surface area using N<small>₂</small> adsorption–desorption isotherms in conjunction with the Brunauer–Emmett–Teller model.</p>","PeriodicalId":18806,"journal":{"name":"Nanoscale Advances","volume":" 17","pages":" 5161-5165"},"PeriodicalIF":4.6,"publicationDate":"2025-08-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12337766/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144835773","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Bio-nanocoatings based on castor oil enhanced with nanomaterials as corrosion reducers in injection wells pipelines","authors":"Juan D. Quintero, Yurany Villada, Helen Iniciarte, Claudia Gomez, Esteban A. Taborda, Luis Rios, Camilo A. Franco and Farid B. Cortés","doi":"10.1039/D5NA00317B","DOIUrl":"10.1039/D5NA00317B","url":null,"abstract":"<p >Corrosion is a recurring problem in the oil and gas industries. The application of coatings has been demonstrated to prevent the corrosion of pipelines and associated infrastructure, reducing maintenance and repair costs. In this study, an alkyd-urethane coating based on castor oil with the addition of alumina (Al<small>₂</small>O<small>₃</small>), carbon quantum dots (CQDs), and silica (SiO<small>₂</small>) nanoparticles as corrosion reducers in injection-well pipelines is evaluated. The use of this bio-based resin combined with nanoparticles represents an innovative approach to develop sustainable anticorrosive coatings. Potentiodynamic polarization (ASTM 59–97) with and without CO<small>₂</small>, electrochemical impedance spectroscopy and corrosion resistance tests were used to evaluate the effect of nanomaterials on the anticorrosive performance of the coatings. The effects on rheological properties were determined using steady and dynamic rheology. Furthermore, the changes in the microstructure coating were observed by scanning electron microscopy (SEM). Based on potentiodynamic analysis, the coating in the presence of nanoparticles increased the corrosion potential and reduced the corrosion rate. Notably, the coating with 100 mg per L CQDs exhibited the best performance with respect to corrosion potential and current corrosion with and without CO<small>₂</small>. In particular, the efficiency of corrosion inhibition of the CQDs coating was 99.9%. However, the coating with 100 mg L<small>⁻¹</small> of Al<small>₂</small>O<small>₃</small> showed better corrosion resistance over time to salt spray exposure and electrochemical impedance test. The resin exhibited Newtonian behaviour, with a viscosity of 150 cP at 25 °C. On the other hand, the resin exhibited viscoelastic behaviour with <em>G</em>′′ &gt; <em>G</em>′ in the evaluated frequency range. The SEM results confirm the incorporation of nanoparticles resulting in structural changes of coating. Based on these results, nanomaterial enhanced castor oil-based coatings can be a promising alternative to inhibit the corrosion generated in injection wells and promote sustainability using renewable raw materials. This work advances the field of sustainable anticorrosive coatings, with potential applications extending beyond injection wells to marine, infrastructure, automotive, among others underscoring its broad industrial and environmental impact.</p>","PeriodicalId":18806,"journal":{"name":"Nanoscale Advances","volume":" 18","pages":" 5811-5827"},"PeriodicalIF":4.6,"publicationDate":"2025-08-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12352621/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144874195","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}