jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Hongyuan Ren | Xueying Jia | Wang Zhan | yang Yang | Yanjun Lin
Source: Nano Research (article, 2026-03-01)
Field: Materials Science — Polymers and Plastics

Polyoxomolybdate-based nanocoating on flexible polyurethane foams for efficient flame retardancy and smoke suppression Flexible polyurethane foams (FPUF) are commercially used cushioning materials, but severely suffer from fire risks due to their inherent flammability. Surface coating can localize flame-retardant functionality at the polymer-air interface without altering bulk properties. However, developing a facile nanocoating strategy beyond the layer-by-layer technique for FPUF remains challenging. This work reports novel flame-retardant FPUF@PMo-PPy composites, fabricated by uniformly depositing phosphomolybdic acid (H<sub>3</sub>PMo<sub>12</sub>O<sub>40</sub>, PMo<sub>12</sub>) clusters encapsulated within polypyrrole (PPy) via <em>in-situ</em> polymerization onto the FPUF skeleton surface, based on electrostatic interactions. The PMo-PPy coating significantly mitigates the fire hazards of FPUF, exhibiting a maximum reduction of 66.7% in peak heat release rate (pHRR) and 73.5% in peak smoke production rate (pSPR). Notably, the maximum smoke density (<em>D</em><sub>max</sub>) and smoke density at 10 minutes (<em>D</em><sub>10min</sub>) were reduced by 55.7% and 60.8%, respectively, accompanied by lower pyrolysis gas toxicity (HCN and CO). This enhancement is attributed to decomposition products—phosphoric acid and MoO<sub>3</sub>—generated from the PMo-PPy coating, which improve the stability and compactness of the char layer. This PMo-PPy nanocoating strategy provides a security assurance for cushioning materials in industrial engineering, ensuring the security of life and property. Smoke ; Polyurethane ; Char ; Coating ; Pyrolysis ; Polymerization ; Cushioning Flame retardant materials and properties ; Polymer composites and self-healing ; Fire dynamics and safety research
Authors: Adina Feher | Adina Căta | DIANA HAJ ALI | Larisa Bora | Ioana Zinuca Magyari-Pavel | Ana-Maria Vlase | Ștefana Avram | Laurian Vlase | Diana Ungureanu | Ştefania Dinu | Daliana Ionela Minda | Cristina Adriana Dehelean | Mükerrem Betül Yerer | Danciu Corina | ramona Amina Popovici
Source: Antioxidants (article, 2026-02-27)
Field: Chemistry — Analytical Chemistry

Phytochemical Characterization and Biological Assessment of Geranium robertianum L. Ethanolic Extract on Human Salivary Gland Carcinoma Cells <i>Geranium robertianum</i> L. is used in traditional medicine to treat different systemic disorders and holds great therapeutic potential but remains understudied. To this aim, an ethanolic extract obtained from the aerial parts of <i>G. robertianum</i> L. (GR) was investigated in terms of phytochemical composition and biological activity. GR extract exhibited high levels of phenolic compounds and flavonoids. The antioxidant activity was determined by means of three different colorimetric assays (DPPH, ABTS, and FRAP), and the results obtained indicate that the ABTS assay showed the highest antioxidant capacity. Metal analysis was also performed. Fe was found to be the most abundant element in the analyzed extract, with a concentration of 363.65 ± 4.18 μg/g, followed by Zn, Mn, Ni, and Cr. Four potentially hazardous heavy metals, As, Co, Pb, and Cd, were found to be under the detection limit. The GR extract exhibited moderate antibacterial activity against both Gram-positive and Gram-negative bacteria, with inhibition zones generally comparable to those of levofloxacin. However, the extract was significantly less effective against the <i>P. aeruginosa</i> strain. On A253 human salivary gland carcinoma cells, GR extract elicited a dose-dependent antiproliferative effect, produced morphological changes, and increased ROS and both caspase-3/7 and caspase-9 levels. Phytochemical ; Antioxidant ; ABTS ; Biological activity ; Antibacterial activity ; In vitro ; Phytotherapy Heavy Metals in Plants ; Phytochemicals and Antioxidant Activities ; Phytochemistry and Biological Activities
Authors: Dipankar Ghosh | Ralf Schweins | Andrew J Smith | Dave A. Adams
Source: Chemical Science (article, 2026-01-01)
Field: Materials Science — Biomaterials

Lithium-Selective Supramolecular Assembly and Capture by Tripeptide Gelators We report a simple design strategy to introduce lithium-responsiveness into N -capped peptide low-molecular-weight gelators by incorporating the FFD tripeptide motif (FF extended with Asp). Asp adds an oxygen-rich carboxylate residue... Tripeptide ; Supramolecular chemistry ; Peptide ; Carboxylate ; Depsipeptide ; Structural motif Supramolecular Self-Assembly in Materials ; Chemical Synthesis and Analysis ; Polydiacetylene-based materials and applications
Authors: Bikhal Fattah | Haider Hamzah | Huner Arif
Source: Discover Nano (article, 2026-01-26)
Field: Materials Science — Materials Chemistry

Evaluation of the antivirulence and anticancer potential of green-synthesized silver/zinc oxide nanocomposites against methicillin-resistant Staphylococcus aureus and melanoma cells The escalating incidence of methicillin-resistant Staphylococcus aureus (MRSA) necessitates novel therapeutic strategies targeting antibiotic resistance and biofilm formation. Silver/zinc oxide nanocomposites (Ag/ZnO NCs) were green-synthesized using Pistacia atlantica leaf extract. Comprehensive characterization confirmed spherical nanocomposites with an average size of 18.1 nm and uniform distribution. The NCs exhibited strong antimicrobial activity with MICs of 0.25 and 0.125 mg/mL against clinical MRSA and S. aureus ATCC 6538, reducing biofilm formation by ~ 98%. Treatment at 1/2× MIC significantly downregulated biofilm-associated genes (icaA, icaD, clfA, clfB, fnbA) and the mecA resistance gene. Ag/ZnO NCs showed dose-dependent anticancer effects (IC₅₀ = 22.36 µg/mL) against melanoma A375 cells with lower cytotoxicity toward normal fibroblasts (IC₅₀ = 48.79 µg/mL) and notable antioxidant activity. These findings establish rationale for in vivo validation of green-synthesized Ag/ZnO NCs as multifunctional antimicrobial and anticancer agents. Staphylococcus aureus ; Cytotoxicity ; Antimicrobial ; Biofilm ; Antibiotics ; In vivo ; Melanoma ; Antibiotic resistance ; In vitro Nanoparticles: synthesis and applications ; Curcumin's Biomedical Applications ; Arsenic contamination and mitigation
Authors: Zhongyi Yuan | Ji Chen | Yin Wang | Yue Wu | Muyang Li | Shengjian Chen | Chuanyou Chen | Xiaohu You | Zaichen Zhang
Source: Nature Communications (article, 2026-03-19)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Shape-optimized metasurface beamformer for high-efficiency full-duplex optical wireless communications across an ultra-wide field-of-view Optical wireless communication (OWC) is a promising technology for sixth-generation (6 G) mobile networks. Establishing high-quality optical links over large deflection angles is crucial for improving OWC performances. Metasurfaces, owing to their subwavelength structures, enable large-angle beam deflection beyond conventional techniques limits. However, without careful structural design, deflection efficiency inevitably decreases with increasing deflection angles. Here, we propose a shape-optimization strategy to design freeform metasurfaces with high-efficiency beam deflection property and low fabrication complexity. Using the shape-optimized metasurface (SOM), we demonstrate a full-duplex OWC system with a field-of-view exceeding 160° and a deflection efficiency over 80%, enabling high-definition, ultra-low-latency video calls. Furthermore, the SOM-based OWC system demonstrates further performance enhancement, achieving a 200 m transmission distance and a 225 Gbps single-channel data rate. Our work offers advantages of high-efficiency, wide angular coverage, high integration and strong scalability, paving the way for revolutionary high-performance and cost-effective OWC systems in the future. Deflection (physics) ; Wireless ; Optical wireless ; Fabrication ; Optical wireless communications ; Optical communication ; Wireless transmission ; Beam (structure) Metamaterials and Metasurfaces Applications ; Advanced Wireless Communication Technologies ; Optical Wireless Communication Technologies
Authors: Shijia Wu | Xin Ai
Source: Molecules (article, 2026-02-19)
Field: Chemistry — Organic Chemistry

Spirofluorene-Bridged Through-Space Charge-Transfer Radicals with 1-Phenyl-1H-indole Donor Organic luminescent radicals with through-space charge-transfer (TSCT) excited states are attractive for optoelectronic applications, yet donor-dependent structure-property relationships remain underexplored. Here we report a new spirofluorene-bridged TSCT radical, PID-FR-TTM, employing 1-phenyl-1H-indole (PID) as the donor. Single-crystal X-ray diffraction confirms a carbon-centered TTM radical and a less bulky, more planar five-membered N-heterocycle in the donor region. PID-FR-TTM shows TSCT-type absorption and an emission at 609 nm with a photoluminescence quantum yield (PLQY) of 23.1% and a 90.1 ns emission lifetime in cyclohexane. Calculations indicate a TSCT-dominated excited state and a pronounced singly occupied molecular orbital-highest occupied molecular orbital (SOMO-HOMO) inversion. Notably, PID-FR-TTM exhibits markedly improved stability, including high decomposition temperatures (≈340 °C), excellent electrochemical stability, and enhanced photostability. These results provide donor-structure insights for designing high-performance TSCT radical emitters. Radical ; Excited state ; Photoluminescence ; Quantum yield ; Luminescence ; Yield (engineering) ; Decomposition ; Emission spectrum Synthesis and Properties of Aromatic Compounds ; Organic Light-Emitting Diodes Research ; Radical Photochemical Reactions
Authors: Syed Haris Omar | Ahsan Ghani
Source: Biomedicines (article, 2026-03-26)
Field: Chemistry — Organic Chemistry

Olive Components (Biophenols or Polyphenols) in Neurodegenerative Disease Models and Clinical Studies: A Systematic Review of Evidence and Translational Barriers Introduction: Olives have been used in traditional Mediterranean medicine for thousands of years to address the causes of inflammation, ageing and cognitive health. Traditional preparations of olive include olive oil and olive leaf extract, which are major components of diets that contribute to maintaining cognitive function and reducing neurodegenerative disease risk. Aims of the study: This systematic review aimed to synthesise experimental and limited human evidence on olive biophenols in neurodegenerative disease models, identify the most studied compounds, characterise their mechanisms of action, and evaluate key translational barriers. Materials and methods: Following PRISMA 2020 guidelines and registered with PROSPERO (CRD420251252252), primary studies investigating the effects of well-characterised olive biophenols in neurodegenerative relevant in vitro, in vivo, or human models were systematically reviewed. Each study was assessed for its design, experimental model, mechanistic outcomes and reported limitations. Risk of bias was evaluated using validated tools (SYRCLE/OHAT/ToxR) appropriate for preclinical and experimental study designs. Results: Among the 25 studies, 7 (28.0%) examined oleuropein or oleuropein aglycone, 10 (40.0%) focused on hydroxytyrosol or its derivatives, and 9 (36.0%) investigated oleocanthal. Most studies employed in vivo animal models (57.7%), predominantly transgenic mouse models of AD and toxin-induced PD models. Oleuropein-based studies reported inhibition of amyloid-β and α-synuclein aggregation with behavioural improvements. Hydroxytyrosol primarily exerted antioxidant and anti-inflammatory effects with modest cognitive benefits. Oleocanthal showed the most consistent anti-amyloid and anti-tau activity, including enhanced amyloid-β clearance across the blood–brain barrier. Most studies show a moderate risk of bias due to incomplete reporting, randomisation and blinding. Conclusions: Olive biophenols demonstrate consistent neuroprotective effects in preclinical models; however, translation to clinical application remains limited by pharmacokinetic constraints, methodological heterogeneity, and insufficient human evidence. Hydroxytyrosol ; Oleuropein ; Disease ; Neuroprotection ; Mediterranean diet ; Olive oil ; Animal studies ; Human studies ; Cognitive decline Edible Oils Quality and Analysis ; Genomics, phytochemicals, and oxidative stress ; Sesame and Sesamin Research
Authors: Jia-Yi Yuan | Yu Xu | Lu Zhai | Shan-Shan Hei | Jianyi Huang | Weihua Ning | Hongling Cai | Xiaoming Ren
Source: Chemical Science (article, 2026-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Rotational symmetry dication assembling ferroelectric, thermochromic and circularly polarized luminescent multifunctional manganese( <scp>ii</scp> ) bromide hybrid Noncentrosymmetric (NCS) structure crystalline materials exhibit a range of high-tech applications; however, the controllable synthesis of NCS materials using achiral molecular building blocks remains a great challenge. Herein, we present a crystal engineering strategy for constructing NCS multifunctional materials. We designed 1,4-diazabicyclo[2.2.2]octane (DABCO) derivative dication, which adopts a chiral conformation, despite lacking chiral carbon atoms. These dications were assembled with tetrahedral [MnX<sub>4</sub>]<sup>2-</sup> anions to induce asymmetry into the structure. The high directionality H⋯X interactions between the anions and cations induce and stabilize NCS ion-pair structures, leading to NCS crystallization. We successfully obtained an NCS hybrid crystal, [H-Pr-DABCO]MnBr<sub>4</sub> (where H and Pr represent proton and <i>normal</i>-propyl groups, respectively). This compound crystallizes in a polar space group <i>P</i>2<sub>1</sub> at room temperature and undergoes a reversible phase transition between two polar phases. This chiral-polar hybrid crystal integrates multiple functionalities, including switchable dielectric behavior, reversible thermochromism, second-order nonlinear optical activity, ferroelectricity, and circularly polarized luminescence. Moreover, the material exhibits a notable spontaneous polarization of 21.5 µC cm<sup>-2</sup>, close to that of the typical inorganic ferroelectric BaTiO<sub>3</sub>. This work elucidates a design strategy for constructing multifunctional materials, highlighting their potential for application in advanced devices. Dication ; Ferroelectricity ; Polarization (electrochemistry) ; Crystal structure ; Luminescence ; Hybrid material ; Dielectric ; Bromide ; Crystal (programming language) ; Polar Magnetism in coordination complexes ; Crystal Structures and Properties ; Synthesis and Properties of Aromatic Compounds
Authors: Chuan Wang | Yixin Wen | Peiren Xu | Dong Yang
Source: Antioxidants (article, 2026-04-10)
Field: Chemistry — Organic Chemistry

Evodiamine Regulates Oxidative Stress and the JAK2/STAT3 Pathway to Modulate Apoptosis, Inflammation, Cell Cycle Arrest, and Migration in Periodontal Ligament Cells Periodontitis represents a primary etiological factor in tooth mobility, with oxidative stress contributing critically to periodontal tissue destruction. Evodiamine (EVO), a quinazolinocarboline alkaloid, exhibits multiple biological activities; however, its antioxidant effects and mechanism in periodontitis have not been elucidated. The aim of this study was to investigate the regulatory effect of EVO on oxidative stress in periodontitis and to explore the associated molecular mechanism. The results indicate that EVO exhibits potent antimicrobial activity against key periodontal pathogens and suppresses pathogen-induced ROS generation as well as the release of pro-inflammatory cytokines (IL-1β, IL-6, TNF-α) under periodontitis conditions. EVO binds specifically to the Kelch domain of KEAP1 with a strong binding energy (−11.67 kcal/mol), inhibits KEAP1–NRF2 interaction, and consequently upregulates the expression of antioxidant enzymes (HO-1, NQO1, GCLC, and SOD2), while downregulating the expression of iNOS, COX2, and NOX2. Furthermore, EVO inhibits the pro-apoptotic effect of the JAK2/STAT3 signaling axis and mitigates inflammation, alleviates cell cycle arrest, and promotes the migration and repair of periodontal ligament cells. Collectively, these findings suggest that EVO acts as a potential binder of KEAP1 that alleviates periodontal inflammation through modulation of oxidative stress and regulation of the JAK2/STAT3 pathway. Oxidative stress ; Periodontal fiber ; Periodontitis ; KEAP1 ; Inflammation ; Evodiamine ; Antioxidant ; Oxidative phosphorylation Quinazolinone synthesis and applications ; Phenothiazines and Benzothiazines Synthesis and Activities ; Synthesis and bioactivity of alkaloids
Authors: Salvador R Marín-González | Dionisio Poveda | Delia Karina Maya Bautista | Juan Gil-Rubio | Pablo González-Herrero | Ángela Vivancos
Source: ChemRxiv (article, 2026-03-20)
Field: Chemistry — Organic Chemistry

Diphosphine Bridge Control of Intramolecular Pt•••Pt Association in Dinuclear Pt(II) Complexes with a Dimetalated N^C^C Ligand Dinuclear platinum(II) complexes capable of establishing reversible metal-metal interactions constitute attractive platforms for stimuli-responsive luminescent systems. Here we report a family of diphosphine-bridged complexes of general formula [{Pt(dmtppy)}2(μ-P^P)] incorporating a dimetalated N^C^C ligand derived from 2-(4,4''-dimethyl-[1,1':3',1''-terphenyl]-5'-yl)pyridine, which enables a systematic investigation of intramolecular Pt•••Pt association. Structural studies reveal that the dppm-bridged derivative (dppm = bis(diphenylphosphino)methane) adopts a stacked conformation featuring a Pt•••Pt interaction both in solution and in the solid state. In contrast, complexes containing longer diphosphine bridges do not show metallophilic contacts. NMR and electronic spectroscopic studies demonstrate that the dppm complex establishes in solution a solvent-and temperature-dependent equilibrium between open and closed conformations. These conformers give rise to distinct emissive excited states, namely a structured 3ILCT/MLCT emission associated with the open form and a lower-energy 3MMLCT emission arising from the Pt•••Pt-associated species. The interconversion between both structures leads to dual emissions whose relative contributions can be tuned by solvent and temperature. By contrast, complexes containing longer diphosphine bridges display emissions localized on the individual {Pt(dmtppy)} fragments, with solution quantum yields strongly influenced by linker length and flexibility. These results provide clear spectroscopic evidence for reversible intramolecular metallophilic association and highlight diphosphine-bridged architectures as promising platforms for dynamically responsive Pt(II) emitters. Intramolecular force ; Ligand (biochemistry) ; Bridge (graph theory) ; Dimer ; Association (psychology) Organometallic Complex Synthesis and Catalysis ; N-Heterocyclic Carbenes in Organic and Inorganic Chemistry ; Organic Light-Emitting Diodes Research
Authors: Yuta Makihara | Takashi Kubo | Tomohiko Nishiuchi
Source: ChemRxiv (article, 2026-03-12)
Field: Chemistry — Organic Chemistry

Strain-Driven Open-Shell Emergence in a Carbon Nanoring Controlling open-shell character in aromatic π-conjugated hydrocarbons is central to the development of magnetic, optoelectronic, and quantum materials. Conventional strategies rely on Clar 's sextet redistribution or steric protection to stabilize singlet diradicals, inherently limiting accessible molecular frameworks. Here we demonstrate a conceptually distinct approach in which geometric strain alone induces open-shell emergence. By embedding anthracene, normally a closed-shell aromatic unit, into carbon nanoring, bending at the 9,10-positions disrupts π-bonding and promotes diradical formation. We synthesized two nanorings, [2.4]-and [2.8]cyclo(9,10)anthrylene paraphenylene (CAPP). Structural analysis shows that [2.8]CAPP adopts a planar, closed-shell configuration, whereas enhanced strain localization in [2.4]CAPP generates bent anthracene units and an open-shell electronic structure equivalent to a cyclic Chichibabin's hydrocarbon dimer. This work establishes strain-driven electronic reorganization as a general design principle for open-shell π-systems beyond traditional stabilization paradigms. Diradical ; Steric effects ; Bent molecular geometry ; Limiting ; Electronic structure ; Anthracene ; Redistribution (election) ; Quantum ; Singlet state Synthesis and Properties of Aromatic Compounds ; Organoboron and organosilicon chemistry ; Covalent Organic Framework Applications
Authors: Christian Rapp | Stevie Van Overtveldt | Pedro A. Sánchez-Murcia | Martin Pfeiffer | Koen Beerens | Magdalena Merkaš | T Pavkov-Keller | Tom Desmet | Bernd Nidetzky
Source: Journal of Biological Chemistry (article, 2026-03-01)
Field: Chemistry — Organic Chemistry

A dual catalytic architecture promotes C-2 stereo-inversion of CDP-glucose by the CDP-tyvelose 2-epimerase from Thermodesulfatator atlanticus The CDP-tyvelose 2-epimerase from Thermodesulfatator atlanticus (TaTyvE) catalyzes the C-2 epimerization of CDP-glucose to CDP-mannose. The enzyme uses NAD-dependent oxidation and reduction to achieve C-2 configurational inversion of the substrate. Here, we report the 2.60-Å crystal structure of the tetrameric TaTyvE with NAD<sup>+</sup> bound in all subunits and CDP bound in only one subunit (PDB: 9RL0). Comparison of structures shows that upon binding of CDP, the loop of residues Gly197-Trp207 becomes ordered to close over the binding pocket of the sugar substrate. The enzyme active site of the ternary complex is structurally well preorganized and only moderately affected by the induced-fit conformational change. Combined evidence of molecular dynamics simulations and site-directed mutagenesis supports the suggestion that TaTyvE employs a dual catalytic architecture to control substrate specificity. Asn125, within the TNK segment (Thr124-Asn125-Lys126), promotes sampling of catalytically plausible glucose conformations, whereas the VAM segment (Val83-Ala84-Met85) permits broader conformational flexibility for mannose through backbone contacts. These findings are consistent with a modest ∼12-fold reduction in activity upon substituting Gln205 with alanine, which provides the only side chain contact with mannose outside the VAM segment. In contrast, no activity was detected for the N125A variant. Substrate analogues featuring deoxygenation, stereo-inversion or fluorination at the C-4 were synthesized to examine the role of the sugar C4-OH. MD simulations indicated that the C4-OH interacts with the Val83 backbone and the side chains of Asn125 and Gln205. Wild-type activity was lost completely with CDP-4-deoxy-glucose and was recovered minimally with CDP-4-fluoro-glucose. Additional removal of the hydroxymethyl substituent at the C5 to restrict substrate positioning flexibility resulted in an enhanced reaction rate compared to the parent sugar. Overall, these results highlight the important interplay of structural preorganization and conformational flexibility in TaTyvE for enzyme activity and specificity in the C-2 epimerization of CDP-glucose. Catalysis ; Dual (grammatical number) ; Artificial neural network ; Architecture Carbohydrate Chemistry and Synthesis ; Diet, Metabolism, and Disease ; Enzyme Structure and Function