Materials Advances最新文献

{"title":"Effect of monomer composition on the formation of hybrid polymer-liquid electrolytes for lithium-ion batteries†","authors":"Samuel Emilsson, Gabriele Maffeis, Martina Cattaruzza and Mats Johansson","doi":"10.1039/D5MA00125K","DOIUrl":"https://doi.org/10.1039/D5MA00125K","url":null,"abstract":"<p >The electrolyte plays a key role in the performance of novel lithium-ion battery concepts. Hybrid polymer-liquid electrolytes (HEs) are suitable candidates for novel concepts of lithium-ion batteries (LIBs) and lithium-metal batteries (LMBs), where high ionic conductivity coupled with mechanical integrity are required at the same time. HEs are produced through polymerization-induced phase separation (PIPS) of a monomer/electrolyte mixture which allows for the formation of a two-phase system where the domains create a bicontinuous structure. Electrochemical performance and thermomechanical behavior can be tailored through several variables <em>e.g.</em>, monomer and solvent chemistries, solvent concentration, and curing conditions. The present study is focused on the chemical structure of the monomer where methacrylate and acrylate monomers are compared as homopolymers or copolymers in HEs. The number of ethylene oxide (EO) units in the backbone of the monomers are furthermore analyzed as a structural parameter. The results show that the monomer structure not only affects the electrochemical and thermomechanical properties, but also defines the morphology of the HEs obtained, which can be in the form of a bicontinuous structure, a gel, or a mixture of the two, according to the kinetic and thermodynamic variables affecting the phase separation and the ultimate <em>T</em><small>_g</small> of the polymer.</p>","PeriodicalId":18242,"journal":{"name":"Materials Advances","volume":" 9","pages":" 2967-2974"},"PeriodicalIF":5.2,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ma/d5ma00125k?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143908511","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Novel biobased, flexible blocky copolyesters based on poly(lactic acid) and poly(ethylene azelate)†","authors":"Rafail O. Ioannidis, Zoe Terzopoulou, Alexandra Zamboulis, Nikolaos D. Bikiaris, Michiel Jan Noordam and Nikolaos Nikolaidis","doi":"10.1039/D5MA00014A","DOIUrl":"https://doi.org/10.1039/D5MA00014A","url":null,"abstract":"<p >The synthesis and characterization of a series of novel, high molecular weight poly(lactic acid)-<em>b</em>-poly(ethylene azelate) (PLA-<em>b</em>-PEAz) blocky copolyesters are reported for the first time. The copolyesters were synthesized by the ring-opening polymerization (ROP) of <small>L</small>-lactide, using oligo(ethylene azelate) as a macroinitiator. Four different comonomer mass ratios were used in the feed, namely 97.5-2.5, 95-5, 90-10, and 80-20, the minor comonomer being PEAz. Gel permeation chromatography (GPC) and intrinsic viscosity measurements [<em>η</em>] confirmed the high number average molecular weight <img> of the materials, ranging from 10 to 80 kg mol<small>⁻¹</small>, while the chemical structure was studied <em>via</em> nuclear magnetic resonance (NMR) and Fourier transform infrared spectroscopy (FTIR). NMR analysis indicated the formation of block copolymers; however, confirming the presence of triblock structures proved challenging. Therefore, a system consisting of PLA-<em>b</em>-PEAz block copolyesters along with PLA segments was proposed and described as blocky copolyesters. According to differential scanning calorimetry (DSC), the melting temperatures of the copolymers exhibited only slight shifts toward lower values, whereas the glass transition and cold crystallization temperatures decreased significantly, indicating enhanced flexibility. Furthermore, isothermal crystallization experiments from the melt suggested that the crystallization ability of the PLA-based copolyesters was improved compared to PLA. The thermal stability of most copolyesters was enhanced. The mechanical performance was assessed <em>via</em> tensile and flexural measurements, revealing high elongation and Young's modulus values, indicating tough and strong materials. Moreover, during the three-point bending tests, none of the copolyesters fractured.</p>","PeriodicalId":18242,"journal":{"name":"Materials Advances","volume":" 9","pages":" 2975-2989"},"PeriodicalIF":5.2,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ma/d5ma00014a?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143908512","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Fabrication and characterization of rare earth-free nanophosphor based devices for solid-state lighting applications†","authors":"M. Rakshita, Aachal A. Sharma, Payal P. Pradhan, K. A. K. Durga Prasad, M. Srinivas and D. Haranath","doi":"10.1039/D5MA00117J","DOIUrl":"https://doi.org/10.1039/D5MA00117J","url":null,"abstract":"<p >This study presents a novel, rare-earth-free Zn<small>₃</small>V<small>₂</small>O<small>₈</small> nanophosphor (ZnVO NP) with exceptional luminescent properties, making it ideal for phosphor-converted white light-emitting diodes (pc-WLEDs). When coupled with a 385 nm LED chip, ZnVO NP delivers white light with a correlated color temperature of approximately 4920 K, a high quantum yield of 74%, and an excellent color rendering index (CRI) of <em>R</em><small>_a</small> = 91. Notably, the <em>R</em><small>₉</small> value of 90.5 surpasses that of commercially available Y<small>₃</small>Al<small>₅</small>O<small>₁₂</small>:Ce<small>³⁺</small> (<em>R</em><small>₉</small> = 14.3), highlighting superior red color rendering. The white light, excited at 385 nm, has CIE coordinates of (0.330, 0.301). Temperature-dependent photoluminescence spectra indicate high thermal stability, with emission peaking in the yellow region at CIE coordinates (0.43, 0.52) under 290 nm, 361 nm, and 385 nm excitation. This broadband yellow-emitting ZnVO NP offers a promising rare-earth-free alternative for pc-WLEDs, providing excellent color quality and stability under diverse operating conditions, demonstrating its practical potential in advanced lighting applications.</p>","PeriodicalId":18242,"journal":{"name":"Materials Advances","volume":" 10","pages":" 3203-3219"},"PeriodicalIF":5.2,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ma/d5ma00117j?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144090934","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The toxicity, uptake, and impact on galectin-3 mediated apoptosis of lactose functionalized PAMAM dendrimers†","authors":"Mackenzie S. Fricke, Magalee R. Frometa, Yannic Kerkhoff, Samuel P. Bernhard, Ramat S. Tahir, Elisa Quaas, William H. Totten, Rainer Haag, Katharina Achazi and Mary J. Cloninger","doi":"10.1039/D4MA00782D","DOIUrl":"https://doi.org/10.1039/D4MA00782D","url":null,"abstract":"<p >Poly(amidoamine) (PAMAM) dendrimers functionalized with ligands that are designed to interact with biological receptors are important macromolecules for the elucidation and mediation of biological recognition processes. Specifically, carbohydrate functionalized dendrimers are useful synthetic multivalent systems for the study of multivalent protein–carbohydrate interactions. For example, lactose functionalized glycodendrimers can be used to discern the function of galectins, galactoside-binding proteins that are often over-expressed during cancer progression. In order to effectively interpret cancer cellular assays using glycodendrimers, however, their properties in the presence of cells must first be assessed. Macromolecules that are taken up by cells would be expected to have access to many different cell signaling pathways and modes of action that solely extracellular macromolecules cannot utilize. In addition, macromolecules that display cellular toxicity could not be used as drug delivery vehicles. Here, we report fundamental studies of cellular toxicity, viability, and uptake with four generations of lactose functionalized PAMAM dendrimers. In all cases, the dendrimers are readily taken up by the cells but do not display any significant cellular toxicity. The glycodendrimers also increase cellular apoptosis, suggesting that they may abrogate the antiapoptotic protections afforded by galectin-3 to cancer cells. The results reported here indicate that appropriately functionalized PAMAM dendrimers can be used as nontoxic tools for the study and mediation of both extra and intracellular cancer processes.</p>","PeriodicalId":18242,"journal":{"name":"Materials Advances","volume":" 10","pages":" 3171-3184"},"PeriodicalIF":5.2,"publicationDate":"2025-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ma/d4ma00782d?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144090932","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Eco-friendly solid polymer electrolytes doped with NaClO4 for next-generation energy storage devices: structural and electrochemical insights†","authors":"Vipin Cyriac, Ismayil, Kuldeep Mishra, Ankitha Rao, Riyadh Abdekadir Khellouf, Saraswati P. Masti and I. M. Noor","doi":"10.1039/D5MA00107B","DOIUrl":"https://doi.org/10.1039/D5MA00107B","url":null,"abstract":"<p >One of the environmental challenges of energy storage devices is ensuring sustainable manufacturing and disposal practices to minimize hazardous waste. In this study, a blend of green polymers, chitosan (CS) and polyvinyl alcohol (PVA) is used as a host matrix to create flexible ion-conducting films, with ion donating NaClO<small>₄</small> added to enable ion transport. A significant polymer–salt interaction is evident from the FTIR investigations. Impedance spectra reveal a decrease in the bulk resistance with increasing salt content, highlighting the potential of the system for energy storage applications. The optimized bulk conductivity is improved from (1.43 ± 0.26) × 10<small>⁻⁸</small> S cm<small>⁻¹</small> for the pure blend to (5.23 ± 0.27) × 10<small>⁻⁴</small> S cm<small>⁻¹</small> for the composition with 35 wt% NaClO<small>₄</small>. The ion transport properties, investigated using the Schutt and Gerdes (S–G) model, reveal a strong dependency of conductivity on the carrier concentration over ion mobility. Linear sweep voltammetry (LSV) showed the high electrochemical stability of PCP35 up to 2.6 V. The ionic transference number close to unity confirms the purely ionic nature of the optimized composition. The electric-double layer capacitor (EDLC) comprising the optimized electrolyte composition delivers a specific capacitance of 20.58 F g<small>⁻¹</small> at 0.05 mA g<small>⁻¹</small>, with energy and power densities of 2.69 W h kg<small>⁻¹</small> and 97 W kg<small>⁻¹</small>, respectively.</p>","PeriodicalId":18242,"journal":{"name":"Materials Advances","volume":" 10","pages":" 3149-3170"},"PeriodicalIF":5.2,"publicationDate":"2025-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ma/d5ma00107b?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144090931","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Toward highly efficient protonic electrolysis cells for large-scale hydrogen production at moderate temperatures†","authors":"Leonard Kwati, Kuninori Miyazaki, Christian Dellen, Mariya E. Ivanova, Wendelin Deibert, Julia Wolter, Wilhelm A. Meulenberg, Olivier Guillon, Veeramani Vediyappan, Tatsumi Ishihara and Hiroshige Matsumoto","doi":"10.1039/D5MA00028A","DOIUrl":"https://doi.org/10.1039/D5MA00028A","url":null,"abstract":"<p >Ceramic proton-conducting electrolytes are highly appealing for large-scale hydrogen production <em>via</em> steam electrolysis at low to moderate temperatures. However, processing such electrolytes for industrial purposes poses several challenges. Our research demonstrates an effective tape-casting route that produces flat, planar BaZr<small>_0.44</small>Ce<small>_0.36</small>Y<small>_0.2</small>O<small>_{3−<em>δ</em>}</small> protonic half-cells with impressive dimensions of up to 50 mm × 50 mm. The cells are constructed using NiO-SrZr<small>_0.5</small>Ce<small>_0.4</small>Y<small>_0.1</small>O<small>_{3−<em>δ</em>}</small> as the fuel electrode, which ensures minimal warping and no cracks in the end-fired state. The electrolyte is dense and gas-tight after co-firing at 1300 °C and achieves a He leakage rate well within the threshold necessary for cell operation (∼5 × 10<small>⁻⁵</small> hPa dm<small>³</small> s<small>⁻¹</small> cm<small>²</small>)<small>⁻¹</small>. Using B<small>_0.5</small>La<small>_0.5</small>CoO<small>_{3−<em>δ</em>}</small> as the steam electrode, the cell achieves an electrolysis voltage of 1.3 V at a current density of 1.37 A cm<small>⁻²</small> at 600 °C. Moreover, they also exhibit high durability, lasting over 1000 hours of continuous hydrogen generation with no observable degradation, which is a testament to their reliability. In addition, scanning electron microscopy paired with energy-dispersive X-ray spectroscopy, Raman spectroscopy, and X-ray diffraction were employed to examine the structural changes in the half-cells after sintering at different temperatures. It is apparent from the latter techniques that upon sintering above 1350 °C, the electrolyte undergoes evident structural changes with new defects that affect the perovskite host. Finally, our work paves the way for the cost-effective fabrication of planar proton-conducting electrolysis cells.</p>","PeriodicalId":18242,"journal":{"name":"Materials Advances","volume":" 10","pages":" 3253-3263"},"PeriodicalIF":5.2,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ma/d5ma00028a?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144090812","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Charge redistribution induced by well-dispersed cobalt oxide nanoparticles on Co3(PO4)2 surfaces enhances OER catalytic activity†","authors":"Abdelhadi El Jaouhari, Jamal Bencaid, Anouar Belhboub, Mustapha Matrouf, Ikram Cheras, Jinhua Zhu, Bouchaib Manoun and Fouad Ghamouss","doi":"10.1039/D5MA00276A","DOIUrl":"https://doi.org/10.1039/D5MA00276A","url":null,"abstract":"<p >Developing electrocatalysts for the oxygen evolution reaction (OER) with high efficiency and durability to simulate industrial application conditions is essential for addressing environmental issues and the energy crisis. Decorating or anchoring nanoparticles onto catalyst surfaces shows promise in improving catalytic performance. However, the intrinsic mechanism behind this approach is not yet fully understood. Herein, varying amounts of cobalt oxide nanoparticles (1, 2.5, 5, 10 and 20% mass ratios) were <em>in situ</em> synthesized on the surface of amorphous cobalt orthophosphate (Co<small>₃</small>(PO<small>₄</small>)<small>₂</small>) to deeply investigate the behavior of the decorated catalysts. Interestingly, the results indicate that the cobalt orthophosphate decorated with a low amount of cobalt oxide nanoparticles (Co<small>₃</small>(PO<small>₄</small>)<small>₂</small>@1%Co<small>₃</small>O<small>₄</small>) exhibits the highest catalytic activity (low overpotential of 313.01 mV at 20 mA cm<small>⁻²</small> and high stability for 100 hours) compared to samples with higher amounts of these nanoparticles. The electrochemical results reflect that the well-distributed low concentration of Co<small>₃</small>O<small>₄</small> induced an inductive effect on the surface of Co<small>₃</small>(PO<small>₄</small>)<small>₂</small> leading to the redistribution of electron configuration on the surface. These findings can be confirmed by DFT calculations, which reveal a stronger electronic coupling between neighboring cobalt oxide nanoparticles. This stronger interaction minimizes their interaction with cobalt orthophosphate resulting in a decrease in catalytic activity.</p>","PeriodicalId":18242,"journal":{"name":"Materials Advances","volume":" 9","pages":" 2956-2966"},"PeriodicalIF":5.2,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ma/d5ma00276a?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143908467","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Sorafenib nanocrystals enhance bioavailability and overcome multidrug resistance in liver cancer cells: an approach based on P-gp inhibition strategy","authors":"Mohamed Nasr, Sameh Saber, Heba I. Elagamy, Soha M. El-Masry, Haydy Asad, Ahmed A. E. Mourad, Ahmed Gaafar Ahmed Gaafar and Shaimaa K. Mostafa","doi":"10.1039/D5MA00122F","DOIUrl":"https://doi.org/10.1039/D5MA00122F","url":null,"abstract":"<p >This research aimed to improve the oral bioavailability of Sorafenib (SF) and overcome multidrug resistance in hepatocellular carcinoma cells based on <em>P</em>-glycoprotein (<em>P</em>-gp) inhibition strategy. Four nanocrystal formulations (F1–F4) were developed using Labrasol® (LB) or Gelucire® (GL) as stabilizers as well as <em>P</em>-gp inhibitors. The prepared SF nanocrystal (SF-NC) formulations were characterized <em>in vitro</em> and <em>in vivo</em>. The results of <em>in vitro</em> studies showed that LB-based nanocrystals (F2) prepared using 0.02% LB, significantly reduced the crystal size and improved the aqueous saturation solubility of SF compared to the GL-based nanocrystals. Crystal morphology analysis of SF-NC (F2) revealed a uniform arrangement of nanosized crystals with significantly smaller particle size compared to plain SF. Furthermore, <em>in vitro</em> cytotoxicity studies showed that LB had no significant effects on cell viability of MDR-HepG2 and SF-resistant Huh-7 cells and can be considered safe in the <em>in vivo</em> environment at concentrations more than 10 times its corresponding concentration in SF-NC. However, LB-stabilized SF-NC significantly reduced IC<small>₅₀</small> values in MDR-HepG2 and SF-resistant Huh-7 cells compared to plain SF. <em>In vivo</em> absorption studies revealed that SF-NC significantly increased the rate and extent of absorption with a 1.27-fold increase in relative bioavailability. The developed SF-NC stabilized by LB as a <em>P</em>-gp inhibitor is expected to be a promising approach to improve oral bioavailability and restore SF's activity against multidrug-resistant hepatocellular carcinoma cells.</p>","PeriodicalId":18242,"journal":{"name":"Materials Advances","volume":" 10","pages":" 3104-3113"},"PeriodicalIF":5.2,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ma/d5ma00122f?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144090907","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Empowering agriculture: rapid on-site soil nutrient detection with microfluidic colorimetry","authors":"Piyush Mishra, Priyanshi Gupta, Sadhak Khanna, Bhupendra Pratap Singh, Pallavi Mishra, Swapnil Srivastava, Sapna Yadav, Sneha Kadian, Shug-June Hwang and Ved Varun Agrawal","doi":"10.1039/D4MA00971A","DOIUrl":"https://doi.org/10.1039/D4MA00971A","url":null,"abstract":"<p >This study introduces a novel methodology for the microfluidic colorimetric detection of soil analytes, offering enhanced efficiency for assessing plant growth parameters. Microfluidic channels (μPADs) were fabricated on paper substrates using a customized XY-Plotter equipped with a technical drawing pen containing an optimized polydimethylsiloxane (PDMS)-hexane solution, imparting hydrophobic properties to the substrate. The developed μPADs enabled visual detection of zinc concentrations ranging from 1 mg dL<small>⁻¹</small> to 45 mg dL<small>⁻¹</small> and orthophosphate concentrations from 0.5 g dL<small>⁻¹</small> to 8 g dL<small>⁻¹</small> in artificial soil (Hoagland's solution) through the formation of distinct colorimetric complexes. The calculated limits of detection (LOD) for zinc and orthophosphate were 0.0107 g dL<small>⁻¹</small> and 1.24 g dL<small>⁻¹</small>, while the limits of quantification (LOQ) were determined as 0.035 g dL<small>⁻¹</small> and 4.1 g dL<small>⁻¹</small>, respectively. The approach demonstrated high selectivity and sensitivity, providing rapid and reliable insights into the soil's nutrient profile. Compared to conventional methods, this innovative sensing platform is faster, cost-effective, and well-suited for on-site analysis of soil micro- and macronutrients. This advancement holds significant potential for agricultural practitioners, enabling informed decision-making to optimize soil fertility and support sustainable agricultural practices.</p>","PeriodicalId":18242,"journal":{"name":"Materials Advances","volume":" 9","pages":" 2942-2955"},"PeriodicalIF":5.2,"publicationDate":"2025-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ma/d4ma00971a?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143908461","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"An integrated computational and experimental study of BSA-coated MnFe2O4 nanoparticles as a drug delivery platform for quercetin","authors":"Negin Hashemi, Shabnam Naderlou, Ali Mohammadi and Hossein Danafar","doi":"10.1039/D5MA00161G","DOIUrl":"https://doi.org/10.1039/D5MA00161G","url":null,"abstract":"<p >Quercetin, a bioactive flavonoid with limited bioavailability, was investigated using BSA-coated MnFe<small>₂</small>O<small>₄</small> nanoparticles as a novel delivery system. An integrated computational and experimental approach was employed, combining DFT calculations and molecular docking simulations to analyze quercetin's interactions with the MnFe<small>₂</small>O<small>₄</small> surface across (011), (101), and (100) facets, alongside <em>in vitro</em> studies to assess drug loading and release, biocompatibility, and cytotoxicity on 4T1 cells. Molecular docking showed favorable binding energies between quercetin and BSA (−5.17 kcal mol<small>⁻¹</small> with Subdomain IIA), demonstrating that quercetin, even when bound to the BSA coating, retained strong interactions with the oxide surface. Reduced density gradient (RDG) analysis revealed facet-dependent adsorption mechanisms, correlating binding affinity towards Mn (through oxygen-containing functional groups) with steric interactions shown as red areas on the RDG plot. Analysis unveiled the interactions and structural features of each facet of the drug complex. Experimentally, the TEM imaging revealed the nanoparticles to possess a spherical morphology with an average diameter of around 7 nanometers and the average size of nanoparticles by DLS is 85.27 ± 0.26 nm with a PDI of 0.25. The BSA coating improved drug loading to 27.5% and resulted in a dose-dependent cytotoxic effect on 4T1 tumor cells. Specifically, a release of 62% of the loaded quercetin was observed at pH 5.7 after 120 hours, compared to only 41% at pH 7.4. The <em>in vitro</em> assessment also demonstrated high biocompatibility, with less than 5% hemolysis observed at concentrations up to 200 μg mL<small>⁻¹</small>. <em>In vivo</em> studies show no mouse death in the test of LD<small>₅₀</small>. Overall, these findings support the potential of BSA-coated MnFe<small>₂</small>O<small>₄</small> nanoparticles as a promising drug delivery platform to enhance quercetin's stability and bioavailability for effective tumor growth inhibition.</p>","PeriodicalId":18242,"journal":{"name":"Materials Advances","volume":" 9","pages":" 2925-2941"},"PeriodicalIF":5.2,"publicationDate":"2025-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ma/d5ma00161g?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143908460","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}