jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Songpei Xie | Jing Zhang | Chase Orf | Allyn Byars | Mengfan Zhu
Source: Journal of Applied Polymer Science (article, 2025-01-31)
Field: Materials Science — Biomaterials

Stimuli‐Responsive Core‐Shell Electrospun Nanofibers for Drug Delivery: A Mini‐Review ABSTRACT Core‐shell nanofibers have the potential to surpass traditional monolithic electrospun nanofibers in drug delivery, due to their ability to encapsulate sensitive therapeutics within the core, protect them from degradation, and enable controlled release profiles through the shell. When designed to be stimuli‐responsive, these nanofibers evolve to “smart” drug delivery platforms for advanced therapeutic applications. This mini‐review examines recent advancements in the fabrication and applications of stimuli‐responsive core‐shell nanofibers. Key fabrication techniques, such as coaxial electrospinning, single‐nozzle electrospinning using water‐in‐oil or oil‐in‐water emulsions or using immiscible blends (e.g., polyethylene oxide and chitosan; polyvinylpyrrolidone and polyvinylidene), needleless electrospinning, and post‐fabrication coating methods, are discussed along with their respective advantages and limitations. Additionally, the review also explores how these nanofibers can be engineered to respond to stimuli like near‐infrared (NIR) light, ultrasound, temperature, and pH changes. Representative examples illustrate their ability to reduce initial burst release, enable on‐demand chemodrug delivery, and implement photothermal therapy against cancer cells. At the end, we offer perspectives on the challenges, opportunities, and new directions for future development. Nanofiber ; Drug delivery ; Materials science ; Electrospinning ; Shell (structure) ; Core (optical fiber) ; Nanotechnology ; Composite material ; Polymer Electrospun Nanofibers in Biomedical Applications ; Electrohydrodynamics and Fluid Dynamics ; Polymer Nanocomposite Synthesis and Irradiation
Authors: T.S. Harvey | Kristof Pota | Magy M. Mekhail | David M. Freire | Donatus A. Agbaglo | Benjamin G. Janesko | Kayla N. Green
Source: RSC Advances (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Predicting p<i>K</i><sub>a</sub> of flexible polybasic tetra-aza macrocycles We present physics-based p<i>K</i> <sub>a</sub> predictions for a library of tetra-aza macrocycles. These flexible, polybasic molecules exhibit highly charged states and substantial prototropic tautomerism, presenting a challenge for p<i>K</i> <sub>a</sub> prediction. Our computational protocol combines CREST/xTB conformational sampling, density functional theory (DFT) refinement in continuum solvent, and a linear empirical correction (LEC). This approach predicts known tetra-aza macrocycle p<i>K</i> <sub>a</sub> to within a root-mean-square deviation 1.2 log units. This approach also provides reasonable predictions for the most stable protomers at different pH. We use this protocol to predict p<i>K</i> <sub>a</sub> values for four novel, synthetically achievable, previously un-synthesized tetra-aza macrocycles, providing new leads for future experiments. Tetra ; Chemistry ; Combinatorial chemistry ; Medicinal chemistry Free Radicals and Antioxidants ; Computational Drug Discovery Methods ; Organic Chemistry Cycloaddition Reactions
Authors: Chathuri I. Sodimanage | Marc Schneider
Source: Pharmaceutics (review, 2025-06-09)
Field: Materials Science — Biomaterials

The Role of Nanoparticle Elasticity on Biological Hydrogel Penetration The latest advancements in nanomedicine have led to increased therapeutic efficacy and reduced complications. However, nanoparticle penetration is significantly influenced by biological hydrogels, such as mucus, the extracellular matrix, biofilms, and nucleoporins. Solely modifying well-studied physicochemical properties like size, charge, and surface chemistry is insufficient to fully elucidate or overcome these barriers. Recent studies have investigated the impact of particle elasticity, a relatively unexplored yet crucial physicochemical property influencing many biological processes. Hence, it is important to explore the impact of particle elasticity on penetrating biological hydrogels. This review examines biological hydrogels' structural and functional features as diffusion barriers, provides an overview of particle elasticity, key elasticity measurement techniques, and explores strategies for elasticity modulation in nanoparticles, such as composition, crosslinking density, and structural design. Furthermore, nanoparticle penetration mechanisms, influenced by particle deformability, hydrogel mesh size, and adhesive interactions, are investigated by integrating theoretical and experimental findings. The evaluation of experimental data reveals the commonly observed particle elasticity trends in mucus penetration, extracellular matrix permeation, and corneal penetration of nanoparticles. Overall, this review offers valuable insights into designing next-generation nanomedicines capable of overcoming biological barriers. Penetration (warfare) ; Elasticity (physics) ; Nanoparticle ; Self-healing hydrogels ; Nanotechnology ; Chemistry ; Materials science ; Composite material ; Mathematics ; Polymer chemistry ; Operations research Nanoparticle-Based Drug Delivery ; Hydrogels: synthesis, properties, applications ; Polymer Surface Interaction Studies
Authors: Sarah H. Megahed | Mohammad Abdel‐Halim | Yahia I. El-Shabrawy | Engy M. Saad | Amr Hefnawy | Heba Handoussa | Boris Mizaikoff | Nesrine Abdelrehim El Gohary
Source: Scientific Reports (article, 2025-07-18)
Field: Materials Science — Biomaterials

Design, synthesis and medical prospects of electrospun molecularly imprinted fibers The current study describes fabrication of molecularly imprinted (MI) electrospun nanofibers of average diameter 500 nm for controlled delivery of two templates; ferulic acid (FA) and khellin. Polycaprolactone (PCL) was used as supporting matrix in fiber preparation while polyallylamine (PAM) was added to provide molecular recognition sites for the template. The preparation of MI fibers was optimized using design of experiments (DoE). For FA fibers, a fractional factorial deign was used to screen different factors involved in the electrospinning process and it was found that FA and PAM concentration; in addition to PCL concentration were significant. These two variables were used to create a central composite design to optimize fiber diameter. Control fibers were prepared by directly loading ferulic acid into the fiber matrix without PAM. In vitro release studies revealed that MI fibers had more controlled release of FA compared to control fibers. DoE were also used to optimize the diameter of khellin MI fibers. In vitro release studies for khellin MI fibers did not show any significant difference when compared to control fibers. MTT assay was conducted to assess the cytotoxicity of MI fibers against mouse melanoma B16F10 cell lines. FA fibers were well-tolerated by the cells up to a concentration of 250 µg/ml, while khellin fibers showed no cytotoxicity up to a concentration of 125 µg/ml. On the other hand, the non-medicated fibers prepared with only PCL/PAM were safe up to 500 µg/ml, suggesting that the cytotoxicity observed at higher concentration of the MI fibers is due to the effect of FA or khellin. The MI fibers were then subjected to ex-vivo skin permeation studies using vertical Franz diffusion cell with Sprague Dawley male rats back skin. After 24 h, the percentage of permeated drug was 12.71 ± 0.05% for FA and 22.99 ± 0.04% for Khellin. Electrospinning ; Nanofiber ; Ferulic acid ; Fiber ; Cytotoxicity ; Materials science ; Polycaprolactone ; Matrix (chemical analysis) ; Chemistry ; Biomedical engineering ; In vitro ; Chromatography ; Nanotechnology ; Composite material ; Polymer ; Biochemistry Electrospun Nanofibers in Biomedical Applications ; Microfluidic and Capillary Electrophoresis Applications ; Plant Surface Properties and Treatments
Authors: Omojola Awogbemi | Emmanuel Ilesanmi Adeyeye | A Lawal
Source: Turkish Journal of Engineering (article, 2025-01-02)
Field: Chemistry — Organic Chemistry

Effects of Heat and Food Items on the Fatty Acids Profile of Palm Oil Produced in Nigeria Nigeria is the highest producer of palm oil in Africa and generates huge volume of waste palm oil (WPO), annually. When palm oil is used to fry food items, the fatty acid (FA) profile of the WPO changes significantly. This study investigates the effect of heat and food items on the FA composition of Nigerian palm oil. The effluents of palm oil produced in Nigeria used to fry some food items were subjected to FA profile determination. The results showed that the concentration of C16:0 ranged from 37.46 % to 47.58 % while that of C18:1 in the samples was between 42.43 % and 47.17 % which constituted the major FA in the neat palm oil and WPO samples. The detection of C18:2 and C10:0 in the WPO and not in the neat palm oil is due to the effect of the heat that degraded the longer chain FA molecules. The coefficient of variation at a 95 % confidence level was high between 84.43 % and 121.48 % shows the type of food the palm oil was used to fry significantly affected the FA composition of the WPO. More collaborative studies on the optimization of frying parameters of palm oil. Palm oil ; Food science ; Palm ; Chemistry ; Environmental science ; Pulp and paper industry ; Engineering Edible Oils Quality and Analysis
Authors: Erhan Özdemir | Esra Kan | Binbin Guo | Eugene Pashkovski | A. Ağıral | Erol Yıldırım
Source: Polymers (article, 2025-04-11)
Field: Chemistry — Analytical Chemistry

The Role of Polyisobutylene-Bis-Succinimide (PIBSI) Dispersants in Lubricant Oils on the Deposit Control Mechanism Molecular modeling calculations for the design and improvement of next-generation additives for motor oils have reached a level that can support and improve experimental results. The regulation of insoluble sludge nanoparticle aggregations within oil and on engine pistons is a critical performance metric for lubricant oil additives. There is a general agreement regarding the mechanism of deposit formation which is attributed to the self-aggregation of nano-sized carbon rich insoluble structures. Dispersants are a primary category of additives employed to inhibit aggregation in lubricant formulations. Along with the base oil, they are crucial in dispersing and stabilizing insoluble particles to manage the formation of deposits. In this study, multiscale modeling methods were used to elucidate molecular mechanism of deposit control via polyisobutylene-bis-succinimide (PIBSI) dispersants by using density functional theory (DFT), molecular dynamics (MD) simulations of cells constructed by statistical sampling of molecular configurations, and coarse-grained (CG) simulations. The aim of this study was to understand the role of different groups such as succinimide, amine center, and two polyisobutylene (PIB) tails in PIBSI dispersants. It was demonstrated that the mechanism of deposit control by the polymer-based PIBSI dispersant can be elucidated through the interactions among various constituents, including hydrogen bonding and hydrophilic-hydrophobic interactions. We showed that sludge type nanoparticle aggregation is mitigated by intercalation of polar amine central groups of dispersant between the nanoparticles followed by the extension of two hydrophobic PIB chains into the oil phase that decreases coalesce further by forming a hydrophobic repulsive layer. Dispersant ; Lubricant ; Chemical engineering ; Materials science ; Polymer ; Nanoparticle ; Molecular dynamics ; Asphaltene ; Hydrophobic effect ; Organic chemistry ; Chemistry ; Nanotechnology ; Composite material ; Dispersion (optics) ; Computational chemistry Petroleum Processing and Analysis ; Lubricants and Their Additives ; Surfactants and Colloidal Systems
Authors: Chengqian Zhang | Rui Zhang | Lin Liu | Mingshi Yang
Source: International Journal of Pharmaceutics (article, 2025-08-15)
Field: Materials Science — Biomaterials

Designing long-acting injectable formulations using PLGA via spray-drying Long-acting injectables (LAIs) present significant advantages over conventional oral formulations, including sustained drug release, reduced dosing frequency, improved patient adherence, and enhanced therapeutic outcomes. Poly (lactic-co-glycolic acid) (PLGA) and polylactic acid (PLA) have emerged as the most widely used polymers for LAIs over the past decades due to their excellent biocompatibility, biodegradability, non-toxicity, non-immunogenicity, and mechanical strength. Among the various manufacturing techniques employed to produce PLGA-based LAIs, spray-drying has gained increasing attention as a fast, one-step process capable of continuous microparticle production with inherent scalability and particle engineering flexibility. Critical physicochemical properties of spray-dried (SD) microparticles, such as size, morphology, drug loading/encapsulation efficiency, and drug release kinetics, can be precisely tuned by optimizing spray-drying process parameters and material attributes. This review summarizes key advances in SD PLGA-based LAIs, beginning with an overview of PLGA as a foundational material for long-acting formulations. We then discuss the fundamental principles of spray-drying and particle formation mechanism, along with different modes of spray-drying PLGA-based LAIs. Next, critical considerations for developing PLGA-based LAIs via spray-drying are examined. Finally, we highlight current challenges and limitations in SD PLGA-based LAIs development, providing insights into future opportunities. Spray drying ; PLGA ; Pharmaceutical technology ; Dosage form ; Chemistry ; Materials science ; Chromatography ; Nanotechnology ; Nanoparticle biodegradable polymer synthesis and properties ; Synthesis and properties of polymers ; Advanced Drug Delivery Systems
Authors: Jintao Zhu | Yiyan Liao | Haoyu Lin | Juan Xie | Zhichao Deng | Jinyu Han | Zhen Zhang | Jinchuan Xiao | Zhiyao Wang | Shuaipeng Zhang | Luhua Lai | Jianfeng Pei
Source: Nucleic Acids Research (article, 2025-10-03)
Field: Chemistry — Organic Chemistry

MGTbind: a comprehensive database of molecular glue ternary interactome Molecular glues (MGs) are an emerging class of small molecules capable of inducing or enhancing protein-protein interactions, leading to reprograming of cellular events. In recent years, MG discovery has gained significant attention in drug discovery and synthetic biology studies. However, MG discovery remains exceptionally challenging as it continues to rely on serendipity and experimental screening efforts. In order to contribute data resources to facilitate the rational design of MGs, we developed the molecular glue and ternary binding (MGTbind) database, providing comprehensive resources about ternary structures and experimental data for the coverage of MG-engaged interactome. MGTbind database contains 3093 manually curated MGs with their chemical structures and physicochemical properties, along with 3924 ternary interactions with bioactivity measurements (e.g. degradation capacities for MG degraders, in vitro biochemical activities and cellular activities). Hierarchical binding affinity is also collected to enable exploring of cooperative binding mechanisms. Ternary complex structural data are systematically integrated, either from the Protein Data Bank or generated by AlphaFold 3. All of them can be intuitively analyzed and visualized along with various predicted metrics. A fully functional and user-friendly web interface that allows global search and smooth browsing is provided and is freely accessible at https://mgtbind.pkumdl.cn. Interactome ; Ternary operation ; Drug discovery ; Ternary complex ; Small molecule ; Interface (matter) ; Protein Data Bank ; GLUE Click Chemistry and Applications ; Biochemical and Structural Characterization ; Protein Degradation and Inhibitors
Authors: Jiawei Han | Jingpeng Li | Wenjun Zhang | Sisi Yao | Xiuling Yu | Xia Yu | Xiaoxuan Guo | Sheng He | Dengkang Guo | Yun Lu
Source: Advanced Composites and Hybrid Materials (article, 2025-08-29)
Field: Materials Science — Polymers and Plastics

Nature-inspired tooth-mimetic bamboo hierarchical composites with superhard, waterproof, and stain-resistant protective structures Abstract Conventional bamboo waterproofing modifications frequently face limitations such as complex processing, limited functionality, inadequate mechanical durability, and reliance on petroleum-based polymers. Inspired by the hierarchical enamel-dentin structure of teeth, we propose a novel biomimetic strategy that utilizes bamboo’s intrinsic components to in situ generate a robust 170 µm-thick protective layer. This is achieved through selective surface delignification, directional NaIO 4 oxidation, and subsequent cell wall reconstruction via hot-pressing, effectively overcoming these longstanding challenges. Within this structure, the protective layer of the resulting tooth-mimetic bamboo hierarchical composite (TMB) forms via plasticization induced by the hydroxyl-aldehyde condensation reaction of dialdehyde cellulose, while the core layer densifies during hot-pressing. Consequently, TMB exhibits exceptional waterproofing, demonstrating a 99.0% reduction in surface water absorption rate compared to natural bamboo (NB). Remarkably, the protective layer maintains its waterproofing efficacy even after enduring over 100 cycles of abrasion and peeling. Additionally, TMB effectively repels common household liquids (e.g., coffee, milk, juice), and stubborn stains such as those from oil-based markers can be readily wiped off. Notably, TMB simultaneously achieves significant mechanical enhancement, attaining a Shore hardness of 92.0 HD alongside outstanding flexural and tensile properties. As a scalable composite material, TMB offers innovative strategies for protecting bamboo-based products and holds significant promise for diverse applications. Waterproofing ; Materials science ; Bamboo ; Composite material ; Composite number ; Absorption of water ; Layer (electronics) ; Abrasion (mechanical) Natural Fiber Reinforced Composites ; Polymer composites and self-healing ; Innovative concrete reinforcement materials
Authors: Mohsen Ghali | Wuoi Samuel Mabior | Hamdy A. M. Soliman | Mohammad A. Sami | M. K. El‐Nimr
Source: Scientific Reports (article, 2025-11-18)
Field: Materials Science — Materials Chemistry

Ultrasensitive optical detection of Fe3+ ions using fluorescent carbon quantum dots derived from Simmondsia Chinensis Jojoba leaves We report for the first time the synthesis of carbon quantum dots (CQDs) derived from Simmondsia chinensis (jojoba) leaves using a hydrothermal method at 180 °C for 10 h for ultrasensitive detection of Fe<sup>3+</sup> ions in aqueous solutions. The obtained CQDs have an average size of 3.5 nm and exhibit stable blue fluorescence, making them suitable for optical sensing applications. They show remarkable selectivity toward Fe<sup>3+</sup> ions and achieve an ultralow detection limit of 0.018 µM, outperforming most reported CQD-based sensors. The fluorescence quenching behavior follows the Stern-Volmer relation and confirms a static quenching mechanism between Fe<sup>3+</sup> ions and surface functional groups of the CQDs. These results highlight the potential of jojoba-derived CQDs as low-cost, sustainable, and highly effective fluorescent probes for Fe<sup>3+</sup> ion detection, offering a promising route for environmental monitoring applications. Fluorescence ; Ion ; Detection limit ; Quenching (fluorescence) ; Carbon quantum dots ; Aqueous solution ; Hydrothermal circulation Carbon and Quantum Dots Applications ; Advanced Nanomaterials in Catalysis ; Nanocluster Synthesis and Applications
Authors: Hui Zhang | Lisi Lai | Jiahui Gu | Long Wen | Xiaojuan Li | Chao Wang
Source: Journal of Food Process Engineering (review, 2025-04-30)
Field: Chemistry — Analytical Chemistry

Applications of Near‐Infrared Spectroscopy in Pear Quality Assessment: A Comprehensive Review ABSTRACT Near‐Infrared (NIR) Spectroscopy has become a pivotal non‐destructive technology in agricultural production and fruit quality assessment, particularly in the pear industry. This review comprehensively examines recent advancements in NIR Spectroscopy for evaluating critical quality parameters such as Soluble Solids Content (SSC), firmness, and moisture content, which are essential for determining optimal harvest timing, improving storage practices, and extending shelf life. The evolution of portable NIR spectrometers is explored, emphasizing their increasing suitability for real‐time, in‐field applications while addressing challenges such as calibration variability and environmental factors. Additionally, the integration of NIR spectroscopy with imaging technologies like Hyperspectral Imaging (HSI) and Multispectral Imaging (MSI) is highlighted for their potential to enhance the precision and scope of fruit quality assessment. The review further considers incorporating low‐cost technologies, such as electronic noses and machine vision, with NIR spectroscopy to create cost‐effective and robust multi‐sensor platforms. By synthesizing these developments, the review identifies gaps in current methodologies, such as limited model generalization across diverse pear varieties, and proposes solutions like data fusion and advanced machine learning approaches. These strategies are poised to improve model adaptability and accuracy, ensuring NIR spectroscopy remains at the forefront of pear quality assessment. Future research directions emphasize the need for integrating cutting‐edge technologies with NIR spectroscopy to achieve more sustainable and efficient agricultural practices. PEAR ; Quality assessment ; Infrared spectroscopy ; Spectroscopy ; Infrared ; Chemistry ; Environmental science ; Computer science ; Analytical Chemistry (journal) ; Environmental chemistry ; Engineering ; World Wide Web ; Optics ; Physics ; Evaluation methods ; Reliability engineering ; Organic chemistry ; Astronomy Spectroscopy and Chemometric Analyses ; Phytochemicals and Antioxidant Activities ; Essential Oils and Antimicrobial Activity