jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Samuel Macario Padilla-Jiménez | Jose Manuel Oregel-Zamudio | Sergio Arias-Martínez | Jesús R. Torres‐García | Ernesto Oregel-Zamúdio
Source: Foods (article, 2026-01-09)
Field: Materials Science — Biomaterials

Selective Permeability of Volatile Organic Compounds in Candelilla Wax Edible Films This study screens the permeability of volatile organic compounds (VOCs) through edible films made of candelilla wax and guar gum, offering new insights into their role as aroma and moisture barriers. Four formulations (0.2-0.4% wax, 0.4-0.8% gum, and 0.2-0.3% glycerol) were tested using a fractional factorial design. VOC fluxes (one ester, two aldehydes, two terpenes, and one lactone) were monitored via headspace solid-phase microextraction coupled to gas chromatography-mass spectrometry (HS-SPME/GC-MS) in a diffusion cell and modeled kinetically. Wax-rich matrices compacted the network, reducing initial VOC transmission by up to 60%, while glycerol fine-tuned micromobility and selectivity. The formulation containing 0.4% wax, 0.8% gum, and 0.2% glycerol minimized time-dependent flux acceleration and reduced the cumulative permeability of both polar (hexanal) and non-polar (limonene) markers by 80%. Aroma loss decreased across all blends, correlating with improved water vapor control. These results establish quantitative criteria for developing sustainable edible coatings that balance aroma retention, water-barrier performance, and mechanical flexibility. Aroma ; Wax ; Glycerol ; Fractional factorial design ; Volatile organic compound ; Permeability (electromagnetism) ; Factorial experiment Nanocomposite Films for Food Packaging ; Microencapsulation and Drying Processes ; Polymer composites and self-healing
Authors: D Thorat | Krutika S. Sonar | Sandip R. Kale | Anoop Singh | Sachin Patil | Pramodkumar Awasthi
Source: Discover Chemistry. (article, 2026-02-22)
Field: Chemistry — Organic Chemistry

A comprehensive review on thiazole derivatives as multifunctional therapeutics Thiazole, a versatile five-membered heterocyclic scaffold containing sulfur and nitrogen atoms, has emerged as a pivotal pharmacophore in medicinal chemistry due to its unique chemical properties and broad spectrum of biological activities. Recent studies have revealed that thiazole derivatives possess potent antimicrobial, anticancer, anti-inflammatory, and antioxidant properties, making them promising candidates for therapeutic development. The unique electronic structure of the thiazole ring facilitates strong interactions with various biological targets, enabling modulation of key enzymes and signaling pathways involved in disease progression. Notably, thiazole-based pharmacological agents have shown promise in overcoming drug resistance and improving pharmacokinetic profiles, positioning them as valuable leads in the development of novel therapeutics. This review consolidates current knowledge on thiazole derivatives, emphasizing their diverse biological activities, pharmacological applications, and mechanisms of action, highlighting their potential as multi-target agents against resistant microbial strains and complex diseases. Pharmacophore ; Thiazole ; Drug discovery ; Drug ; Biological activity Synthesis and biological activity ; Click Chemistry and Applications ; Enzyme function and inhibition
Authors: Prakash Kumar Sahoo | Shoubhik Das
Source: ChemSusChem (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Heterogeneous Photocatalysis for Late‐Stage Functionalization: A Sustainable Frontier for Complex Molecule Synthesis Late-stage functionalization (LSF) enables the direct, site-selective modification of complex molecules and has become a key strategy in sustainable drug discovery and chemical biology. While homogeneous photocatalysis has traditionally dominated this field, recent advances in materials engineering and catalyst design have triggered a new interest in heterogeneous photocatalysis. Although classical heterogeneous photocatalysts such as metal oxides and carbon nitrides are long established, their nanoscale re-engineering and integration into LSF have only recently enabled enhanced reactivity, selectivity, and recyclability. This review surveys the recent evolution of heterogeneous photocatalytic systems, from traditional semiconductors to covalent organic frameworks and metal-organic frameworks, for selective LSF. By connecting developments in materials chemistry with photoredox catalysis, this contribution highlights the growing potential of heterogeneous photocatalysts as scalable and sustainable platforms for complex molecule synthesis. Photocatalysis ; Heterogeneous catalysis ; Photoredox catalysis ; Metal-organic framework ; Carbon nitride ; Molecule ; Catalysis ; Surface modification Covalent Organic Framework Applications ; Advanced Photocatalysis Techniques ; Advanced Nanomaterials in Catalysis
Authors: Yinhuan Zhou | Basudev Maity | Zixuan Zhang | Takafumi Ueno | Zheng Liu | Diannan Lu
Source: ChemCatChem (article, 2026-01-01)
Field: Chemistry — Organic Chemistry

Ferritin‐Templated Iridium Nanocatalysts for Highly Chemoselective Reduction of Halogenated Nitrobenzenes ABSTRACT The selective reduction of halogenated nitrobenzenes to halogenated anilines represents a fundamental challenge in heterogeneous catalysis due to competing dehalogenation pathways that compromise product selectivity. Herein, we report ferritin‐templated iridium nanocatalysts (Ir@FnNC) that achieve unprecedented chemoselectivity by transforming the protein cage from a passive support into an active “nanoreactor.” The ferritin scaffold enables precise control over iridium nanoparticle size (2.8–4.7 nm) and generates mixed Ir⁰/Ir IV oxidation states with strong metal‐protein electronic coupling, as evidenced by XPS binding energy shifts and emergent ligand‐to‐metal charge‐transfer photoluminescence. Remarkably, Ir@FnNC600 delivers 99% conversion and 99% chemoselectivity toward p‐chloroaniline with turnover frequencies 65‐fold higher than homogeneous benchmarks, while conventional catalysts produce only dehalogenated aniline. Molecular dynamics simulations reveal a sophisticated three‐stage substrate recognition mechanism where amino acid residues (Ser118, Ala121, Phe35, Arg52) orchestrate substrate pre‐concentration and orientation, protecting C–Cl bonds while directing nitro group reduction. Mechanistic studies unveil a unique azobenzene‐mediated pathway involving chlorine‐retaining intermediates (p‐chlorophenylhydroxylamine, 4,4'‐dichloroazobenzene) that are absent in conventional systems. This bio‐inorganic hybrid strategy demonstrates how evolutionary optimization principles can be harnessed to achieve catalytic transformations impossible with traditional heterogeneous catalysts, establishing a versatile platform for developing programmable selectivity in sustainable chemical synthesis. Chemoselectivity ; Iridium ; Nanomaterial-based catalyst ; Catalysis ; Nitrobenzene ; Halogenation ; Substrate (aquarium) ; Nanomedicine Nanomaterials for catalytic reactions ; Environmental remediation with nanomaterials ; Catalytic Cross-Coupling Reactions
Authors: Michal Langer | Lukáš Zdražil | Andrey L. Rogach | Silvio Osella | Michal Otyepka
Source: Carbon (article, 2026-01-02)
Field: Materials Science — Materials Chemistry

Photoexcited species localize on solvent-accessible fluorophore-rich domains inside carbon dots Understanding the optical properties of luminescent carbon dots (CDs) at the electronic level is essential for engineering their light-responsive behavior. The localization of photoexcited species and the pathways of their de-excitation govern CD performance in sensing, bioimaging, and emerging photocatalytic applications. Yet, the underlying mechanisms remain unresolved. Here, we combine multiscale simulations with experiments on CDs synthesized from citric acid (CA) and ethylenediamine (EDA), precursors capable of forming the molecular fluorophore 5-oxo-1,2,3,5-tetrahydroimidazo[1,2-α]pyridine-7-carboxylic acid (IPCA). All-atom molecular dynamics simulations in water reveal that CA–EDA oligomeric condensation products containing IPCA units spontaneously assemble into dynamic ∼2 nm nanoparticles with amorphous internal structures and stacked domains reminiscent of those observed in transmission electron microscopy images of CDs. Time-dependent density functional theory (TD-DFT) calculations show that photoexcited carriers are generated in these domains and remain spatially distributed, not confined to the CD core. Quenching experiments with Hg 2+ confirm their accessibility to the environment. We therefore propose a structural model of fluorophore-rich domains embedded in an amorphous carbonaceous matrix, explaining the quasi-spherical morphology and characteristic blue photoluminescence. This model provides a mechanistic basis for fluorescence sensing and photocatalysis and establishes a framework for rational design of CDs with tailored photophysical and catalytic properties. Non-carbonized carbon dots derived from citric acid and ethylenediamine form dynamic assemblies containing fluorophore-rich IPCA domains. These domains act as distinct optical centers where photoexcited charges are generated and remain solvent-accessible, explaining both their efficient light emission and their capacity to interact with external species relevant to sensing and photocatalysis. • Molecular modelling and experiments reveal spatial mapping of excited states • Photoexcited charges localize in fluorophore-rich carbon dots domains • Emissive states are solvent-accessible, not buried inside nanoparticles • Accessible excited states enable interaction sites for catalysis and sensing • Structural model links exciton localization to carbon dot photophysics Quenching (fluorescence) ; Ethylenediamine ; Fluorophore ; Fluorescence ; Luminescence ; Carbon fibers ; Photocatalysis ; Molecular dynamics Carbon and Quantum Dots Applications ; Electrochemical sensors and biosensors ; Nanocluster Synthesis and Applications
Authors: Ping Xie | Zi-Ying Chen | C. Xie | Jie-Ping Fan
Source: International Journal of Molecular Sciences (article, 2026-01-04)
Field: Chemistry — Analytical Chemistry

Specific Recognition of Glycoproteins: Design Strategies and Application Prospects of Molecularly Imprinted Polymers Glycoproteins pose significant challenges for specific recognition due to their structural complexity and microheterogeneity. Molecularly imprinted polymers (MIPs) have emerged as promising synthetic receptors, offering high stability and tailorable recognition sites. This review specifically highlights and systematically evaluates several cutting-edge design strategies tailored for glycoproteins, including oriented surface imprinting for site-accessible recognition, epitope imprinting for enhanced specificity, and post-imprinting modification for tailored functionality. The fundamental principles, technical advantages, and applications in glycoprotein detection and separation are thoroughly discussed, with a particular emphasis on a comparative analysis to guide strategy selection and how they collectively address the persistent challenges of traditional imprinting. Future perspectives highlight stimuli-responsive systems, multimodal recognition, and computational design to advance MIPs as indispensable tools in proteomics and personalized medicine. The synergistic integration of these advanced strategies within sustainable and standardized MIP systems is particularly promising for fabricating next-generation synthetic receptors with enhanced recognition capabilities. Molecularly imprinted polymer ; Molecular recognition ; Molecular imprinting ; Imprinting (psychology) ; Synthetic biology Analytical chemistry methods development ; Analytical Chemistry and Chromatography ; Microfluidic and Capillary Electrophoresis Applications
Authors: Juliana Dumard Carracena Candido | João Victor Marques Teixeira | S. E. Weschenfelder | HELEN CONCEICAO FERRAZ
Source: Environmental Science and Pollution Research (article, 2026-02-21)
Field: Chemistry — Analytical Chemistry

Nanoadsorbents for oilfield produced water treatment: synthesis of silica and magnetite nanoparticles for naphthenic acid removal The treatment of produced water, generated in large volumes during oil and gas production, poses a significant environmental challenge faced by the petroleum industry, particularly due to the presence of dissolved organic contaminants such as naphthenic acids. This study reports the synthesis and characterization of nanoadsorbents based on silica and magnetic nanoparticles for application in the polishing stage of produced water treatment, specifically targeting the removal of naphthenic acids. Silica nanoparticles were synthesized using a modified Stöber method, while magnetic nanoparticles were obtained through a coprecipitation method. The surface properties of these nanoparticles were modified to enhance their interaction with naphthenic acids, as confirmed by changes in particle size, as well as their chemical and surface properties. In batch adsorption experiments using synthetic produced water, silica nanoparticles with hydrophobic surface groups exhibited the highest benzoic acid adsorption capacity, reaching 21.9 mg/g. These results highlight the potential of engineered nanomaterials as effective adsorbents, where hydrophobic interactions dominate the adsorption mechanism under the evaluated conditions. An inverse relationship between pH and removal efficiency was observed, and it was demonstrated that the removal efficiency remains consistent across the industrially relevant pH range of 5.5 to 8. Furthermore, the SiO<sub>2</sub> nanoadsorbent demonstrated a superior multicomponent adsorption capacity, validating the potential of these nanoadsorbents for the treatment of real oilfield produced water. Adsorption ; Produced water ; Naphthenic acid ; Nanoparticle ; Coprecipitation ; Magnetite ; Nanomaterials ; Maghemite ; Benzoic acid Petroleum Processing and Analysis ; Enhanced Oil Recovery Techniques ; Hydrocarbon exploration and reservoir analysis
Authors: Jae Won Yun | Il-Soo Park | H.G. Yoon | Jiwon Woo | Dong-Yeong Kim | Woojin Yang | Jieun Choi | Dal-Hee Min | Jung-Hyun Lee | Jiwon Seo | Jae Hong Kim
Source: Nano Letters (article, 2026-02-26)
Field: Materials Science — Biomaterials

Modulation of Peptoid Nanostructure for Antibiofilm Hydrogel Interfaces Most hospital-acquired infections originate from bacterial biofilms on implantable devices, where the extracellular polymeric substance (EPS) matrix protects microbes and promotes multidrug resistance (MDR). Preventing biofilm initiation, particularly bacterial adhesion and proliferation, offers an effective strategy to combat device-associated infections. However, developing biocompatible materials that combine antimicrobial and antiadhesive functions remains a challenge. Herein, we present a strategy to engineer antibiofilm hydrogels by incorporating antimicrobial peptoids (ampetoids) into a gelatin-based matrix with controlled supramolecular organization. By tuning the stoichiometric ratio between thiol-functionalized ampetoids and norbornene groups in the matrix, we controlled peptoid nanostructure within the hydrogel, where suppression of peptoid self-assembly proved critical for balancing antimicrobial activity, antiadhesive properties, and cytocompatibility. This molecular-level control enabled the hydrogels to inhibit biofilm formation by <i>S. aureus</i> and <i>P. aeruginosa</i>. These results highlight regulation of peptoid self-assembly within hydrogels as a promising approach for designing multifunctional antibiofilm coatings for contamination-prone medical devices. Peptoid ; Biofilm ; Self-healing hydrogels ; Nanostructure ; Antimicrobial ; Adhesion ; Extracellular matrix ; Biocompatible material ; Extracellular polymeric substance Supramolecular Self-Assembly in Materials ; Polydiacetylene-based materials and applications ; Lipid Membrane Structure and Behavior
Authors: Athina Ntzimani | Theofania Tsironi
Source: Foods (article, 2026-02-05)
Field: Materials Science — Biomaterials

Balancing Functionality and Safety in Food Packaging Coatings Functional coatings for food packaging offer innovative approaches to extend shelf life, preserve quality and introduce active properties such as antimicrobial or antioxidant effects. These coatings include natural bio-based films (e.g., polysaccharide or protein-based) and synthetic polymers enhanced with additives or nanomaterials. Despite their advantages (e.g., improved barrier properties, spoilage inhibition, or intelligent sensing) they also pose safety concerns. Migration of chemical constituents and additives into food can lead to toxicological risks, such as cytotoxicity or endocrine disruption. Non-intentionally added substances (NIASs) and nano-sized components further complicate safety assessments. This review outlines the main types of functional coatings, their active mechanisms, and associated safety issues. Particular focus is placed on migration phenomena, chemical interactions and health risks from common migrants including plasticizers, monomers, nanoparticles and essential oils. The EU Packaging and Packaging Waste Regulation (Regulation (EU) 2025/40), adopted in December 2024 and published in the Official Journal in January 2025, introduces comprehensive sustainability and substance-restriction requirements, including strict criteria for food packaging materials that will apply from 12 August 2026. Emerging challenges include the assessment of bio-based and recycled coatings and the toxicology of nanomaterials. Balancing functionality with safety remains crucial for next-generation, sustainable and health-compliant food packaging. Active packaging ; Food packaging ; Food spoilage ; Food safety ; Sustainability ; Food contact materials ; Food additive ; Shelf life Nanocomposite Films for Food Packaging ; biodegradable polymer synthesis and properties ; Effects and risks of endocrine disrupting chemicals
Authors: Donglai Zhou | Ruyu Yang | Zijin Jia | Yuhai Cai | Luyuan Zhao | Lulu Guo | Guilin Ye | Song Wang | Linjiang Chen | Daobin Liu | Pieter E. S. Smith | Yan Huang | Qing Zhu | Jun Jiang
Source: Nature Synthesis (article, 2026-01-29)
Field: Materials Science — Materials Chemistry

A practical inverse design approach for high-entropy catalysts using generative AI Inverse ; Generative grammar ; Inverse problem ; Key (lock) ; Pattern recognition (psychology) Machine Learning in Materials Science ; High Entropy Alloys Studies ; Catalysis and Oxidation Reactions
Authors: Mauricio Vera-Arévalo | Alberto Concellón
Source: Journal of the American Chemical Society (article, 2026-01-12)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Fluorescence Transduction of Liquid Crystal Ordering Transitions for Biosensing Liquid crystal (LC) ordering transitions are exquisitely sensitive to molecular interactions at aqueous interfaces and have long served as the basis for optical biosensors. However, the readout of these transitions has almost exclusively relied on polarized-light optical microscopy, which limits quantification and hinders practical deployment. Here, we report a fluorescence-based transduction scheme that converts LC ordering transitions to quantitative optical outputs. Our strategy employs amphiphilic block copolymers bearing aggregation-induced emission (AIE) motifs that undergo dynamic covalent conjugation with IgG antibodies through reversible imine chemistry. In complex LC emulsions, polymer surfactants localize differently depending on droplet LC configuration: accumulation at monopolar defects concentrates AIE units to generate a bright ON state, whereas redistribution along the LC/water interface in the radial configuration suppresses emission to yield an OFF state. Recognition of <i>Salmonella enterica</i> serovar Typhimurium─one of the most prevalent foodborne pathogens─reversibly perturbs this equilibrium, producing rapid (∼1 h) ON/OFF fluorescence responses with detection limits down to 10<sup>2</sup> cells/mL. Incorporation of a ratiometric reference dye further enhances robustness against experimental variability. This work establishes the fluorescence transduction of LC ordering transitions as a generalizable and portable sensing paradigm, bridging soft matter design with real-world diagnostics. Fluorescence ; Amphiphile ; Biosensor ; Transduction (biophysics) ; Covalent bond ; Liquid crystal ; Imine ; Conformational change ; Aqueous solution Liquid Crystal Research Advancements ; Block Copolymer Self-Assembly ; Luminescence and Fluorescent Materials
Authors: Manickam Rajkumar | Furong Tian | Bilal Javed | Bhupendra G. Prajapati | Paramasivam Deepak | Koyeli Girigoswami | Natchimuthu Karmegam
Source: Biosensors (article, 2026-01-21)
Field: Materials Science — Biomaterials

Smart Biosensing Nanomaterials for Alzheimer’s Disease: Advances in Design and Drug Delivery Strategies to Overcome the Blood–Brain Barrier Alzheimer's disease (AD) is a progressive neurodegenerative disorder marked by persistent memory impairment and complex molecular and cellular pathological changes in the brain. Current treatments, including acetylcholinesterase inhibitors and memantine, only help with symptoms for a short time and do not stop the disease from getting worse. This is mainly because these drugs do not reach the brain well and are quickly removed from the body. The blood-brain barrier (BBB) restricts the entry of most drugs into the central nervous system; therefore, new methods of drug delivery are needed. Nanotechnology-based drug delivery systems (NTDDS) are widely studied as a potential approach to address existing therapeutic limitations. Smart biosensing nanoparticles composed of polymers, lipids, and metals can be engineered to enhance drug stability, improve drug availability, and target specific brain regions. These smart nanoparticles can cross the BBB via receptor-mediated transcytosis and other transport routes, making them a promising option for treating AD. Additionally, multifunctional nanocarriers enable controlled drug release and offer theranostic capabilities, supporting real-time tracking of AD treatment responses to facilitate more precise and personalized interventions. Despite these advantages, challenges related to long-term safety, manufacturing scalability, and regulatory approval remain. This review discusses current AD therapies, drug-delivery strategies, recent advances in nanoparticle platforms, and prospects for translating nanomedicine into effective, disease-modifying treatments for AD. Nanocarriers ; Drug delivery ; Nanomedicine ; Drug ; Targeted drug delivery ; Transcytosis ; Applications of nanotechnology Nanoparticle-Based Drug Delivery ; Alzheimer's disease research and treatments ; Advanced Drug Delivery Systems