jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Santiago González-Periañez | Fabiola Hernández-Rosas | Carlos Alberto López-Rosas | Fernando Rafael Ramos-Morales | Jorge Iván Zurutuza-Lorméndez | Rosa Virginia García-Rodríguez | José Luís Olivares-Romero | Rodrigo Rafael Ramos-Hernández | Ivette Bravo-Espinosa | Abraham Vidal‐Limon | Tushar Janardan Pawar
Source: Preprints.org (preprint, 2025-07-11)
Field: Chemistry — Organic Chemistry

Multistage Molecular Simulations, Design, Synthesis, and Anticonvulsant Evaluation of 2-(Isoindolin-2-yl) Esters of Aromatic Amino Acids Targeting GABAA Receptors via π–π Stacking Epilepsy remains a widespread neurological disorder, with approximately 30% of patients showing resistance to current antiepileptic therapies. To address this unmet need, a series of 2-(isoindolin-2-yl) esters derived from natural amino acids were designed and evaluated for their potential interaction with the GABAA receptor. Sixteen derivatives were subjected to in silico assessments, including physicochemical and ADMET profiling, virtual screening - ensemble docking, and enhanced sampling molecular dynamics simulations (metadynamics calculations). Among these, compounds derived from the aromatic amino acids, phenylalanine, tyrosine, tryptophan, and histidine exhibited superior predicted affinity, attributed to π–π stacking interactions at the benzodiazepine binding site of the GABAA receptor. Based on computational performance, the tyrosine and tryptophan derivatives were synthesized and further assessed in vivo using the pentylenetetrazole-induced seizure model in zebrafish (Danio rerio). Both compounds significantly reduced seizure severity, with the tryptophan derivative demonstrating equal efficacy to the reference drug diazepam. The results suggest that aromatic amino acid-derived isoindoline esters are promising anticonvulsant candidates and suggest that π–π interactions play a critical role in modulating GABAA receptor binding affinity. GABAA receptor ; Stacking ; Anticonvulsant ; Chemistry ; Receptor ; Pharmacology ; Combinatorial chemistry ; Stereochemistry ; Biochemistry ; Neuroscience ; Organic chemistry ; Medicine ; Epilepsy ; Biology Synthesis and pharmacology of benzodiazepine derivatives ; Neuroscience and Neuropharmacology Research ; Cancer therapeutics and mechanisms
Authors: M. Georgiev | Hassan Chamati
Source: Scientific Reports (article, 2025-04-03)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Quantum phase constraints as the origin of zero-field splitting: the case of [Ni(Me6tren)Cl](ClO4) Conducting a thorough theoretical study of the magnetic properties of the spin-one [Ni(Me<sub>6</sub>tren)Cl](ClO<sub>4</sub>) complex, the present paper unveils the most probable quantum effect underlying the seemingly unusual magnetic behavior of Nickel based complexes exhibiting trigonal (bi-)pyramidal coordination geometry. The study unequivocally shows that the constrained orbital motion of the valence electrons is a primordial quantum effect underlying the rise of a fine structure in the energy spectrum of these molecule magnets and consequently shapes their magnetic behavior. Furthermore, it reveals the ostensible nature of the huge zero-field splitting and points out to the most probable reason to the emergence of such a notion. Accordingly, the probed experimental magnetic properties of the studied complex reported in the literature are reproduced only after the implementation of phase constraints. The conventional approach accounting for the valence electrons as unconstrained does not fit to the experimental findings. The devised method can be applied to study the magnetic properties of all molecule magnets based on metal ions with highly filled valence subshell, including the polynuclear ones. Zero (linguistics) ; Phase (matter) ; Quantum ; Field (mathematics) ; Computer science ; Physics ; Mathematics ; Quantum mechanics ; Pure mathematics ; Philosophy Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Electron Spin Resonance Studies
Authors: Atul Sudame | Dipak Maity
Source: Bioengineering (article, 2025-06-30)
Field: Materials Science — Biomaterials

Unlocking Superior MFH Performance Below Hergt’s Biological Safety Limit: SPION-Based Magnetic Nanoplatforms Deliver High Heating Efficiency at Low AMF Superparamagnetic iron oxide nanoparticles (SPIONs) have gained significant attention for Magnetic Fluid Hyperthermia (MFH)-based cancer therapy. However, achieving high heating efficiency under a biologically safe Alternating Magnetic Field (AMF) remains a challenge. This study investigates the synthesis and optimization of SPIONs encapsulated in TPGS-stabilized PLGA nanoparticles (TPS-NPs) using a modified single emulsion solvent evaporation (M-SESE) method. The aim was to achieve efficient magnetic heating under biologically safe AMF conditions while maintaining biocompatibility and colloidal stability, making these magnetic nanoplatforms suitable for MFH-based cancer treatment. TPS-NPs were characterized using various techniques, including Dynamic Light Scattering (DLS), Atomic Force Microscopy (AFM), Transmission Electron Microscopy (TEM), and Superconducting Quantum Interference Device (SQUID) magnetometry, to evaluate their hydrodynamic size (Dh), zeta potential (ζ), encapsulation efficiency, and superparamagnetic properties. Calorimetric MFH studies demonstrated superior heating efficiency, with Specific Absorption Rate (SAR) and Intrinsic Loss Power (ILP) values optimized at an AMF of 4.1 GAm<sup>-1</sup>s<sup>-1</sup>, remaining within Hergt's biological safety limit (~5 GAm<sup>-1</sup>s<sup>-1</sup>). These findings suggest that SPION-encapsulated TPS-NPs exhibit enhanced heat induction, making them promising candidates for MFH-based cancer therapy. The study highlights their potential as multifunctional nanoplatforms for magnetic hyperthermia therapy, paving the way for clinical translation in oncology for advanced cancer treatment. Materials science ; Superparamagnetism ; Biocompatibility ; Nanotechnology ; Dynamic light scattering ; Magnetic nanoparticles ; Zeta potential ; Nanoparticle ; Squid ; Magnetic hyperthermia ; Iron oxide nanoparticles ; Magnetic field ; Magnetization Nanoparticle-Based Drug Delivery ; Characterization and Applications of Magnetic Nanoparticles ; Iron oxide chemistry and applications
Authors: Amilcar Valle-Lopez | Jegnes Benjamín Meléndez-Mori | Eyner Huamán Huamán | Manuel Oliva
Source: Stresses (article, 2025-12-10)
Field: Materials Science — Materials Chemistry

Dose-Dependent Effect of Foliar ZnO Nanoparticles on the Physiology, Mineral Nutrition, and Redox Status of Coffea arabica Seedlings Under Soil Acidity Soil acidity severely constrains coffee production by reducing nutrient availability and promoting aluminum toxicity and oxidative stress. Foliar zinc oxide nanoparticles (ZnO NPs) have been proposed as redox modulators that can improve nutrient homeostasis under abiotic stress. However, the safe and effective range of Coffea arabica L. remains unclear. In this study, seedlings were grown in acidic soil and sprayed twice with ZnO NPs at 10, 25, 50, and 100 mg L−1. Morphophysiological, biochemical, and ionomic parameters were evaluated fifty days after treatment. Moderate ZnO NPs doses led to intermediate stomatal conductance values, whereas net photosynthesis showed intermediate but non-significant responses only at 10–25 mg L−1, with higher doses (50–100 mg L−1) causing a marked decline. These doses did not significantly modify hydrogen peroxide (H2O2) or malondialdehyde (MDA) levels in leaves or roots. In contrast, the highest dose (100 mg L−1) induced a marked increase in H2O2 without affecting MDA, indicating a partial oxidative response rather than clear lipid peroxidation. Foliar analysis showed that 50 mg L−1 ZnO NPs significantly increased P compared with the optimal soil, while Ca and K remained statistically similar across treatments. Na in the optimal soil was comparable to the 10–25 mg L−1 ZnO NPs treatments, whereas Na at 50–100 mg L−1 ZnO NPs was significantly reduced and foliar Zn increased markedly with increasing nanoparticle dose. Proline accumulation reflected a dose-dependent osmotic adjustment, and chlorophyll ratios indicated adaptive photoprotection. Overall, foliar ZnO NPs mitigated acidity-induced stress through physiological and ionomic adjustment, with 10–25 mg L−1 identified as the physiologically safe range for C. arabica seedlings grown under acidic conditions. Coffea arabica ; Zinc ; Photosynthesis ; Hydrogen peroxide ; Chlorophyll ; Nutrient ; Stomatal conductance ; Oxidative stress ; Redox Nanoparticles: synthesis and applications ; Plant Stress Responses and Tolerance ; Silicon Effects in Agriculture
Authors: Jeremy A. Rodríguez-Vargas | Sebastián H. Díaz-Rodríguez | Víctor G. Vergara-Rodríguez | Ángel G. Vidal-Rosado | Cristtian Rivera-Torres | Alejandra Ríos-Rodríguez | M. Valle | Daliana Agosto-Disdier | Marielys Torres-Díaz | Kai Griebenow | Raúl R. Rodríguez-Berríos
Source: Organics (article, 2025-09-02)
Field: Chemistry — Analytical Chemistry

Synthesis, Purification, Characterization, and ABTS Antioxidant Evaluation of Novel Azo Dyes The search for bioactive compounds with antioxidant properties is critical in combating oxidative stress-related diseases and advancing novel therapeutic agents. Azo dyes, traditionally used in textiles, food, and cosmetics, have recently attracted attention due to their emerging biological activities, including antioxidant potential. In this study, we synthesized and characterized 267 azo dyes derived from natural phenolic cores such as salicylic acid, syringol, and 5,6,7,8-tetrahydro-2-naphthol. Eighteen of these compounds are novel. Structural characterization was performed using NMR, UV-Vis, IR spectroscopy, and mass spectrometry. Antioxidant activity was assessed using in vitro assays with ABTS radical scavenging method. SAR analysis revealed that dyes derived from syringol and 5, 6, 7, 8-tetrahydro-2-naphthol showed the most consistent and potent antioxidant activity. Notably, azo dyes bearing fluoro and nitro substituents in the para position exhibited the lowest IC50 values, highlighting the influence of electron-withdrawing groups and substitution patterns on antioxidant behavior. This work establishes a precedent for SAR-driven evaluation of azo dyes using ABTS and supports their further exploration as functional antioxidant agents in medicinal chemistry. ABTS ; Antioxidant ; Chemistry ; Characterization (materials science) ; Organic chemistry ; Chromatography ; Materials science ; Nanotechnology ; DPPH Dye analysis and toxicity ; Dyeing and Modifying Textile Fibers
Authors: Emil Rosqvist | Erik Niemelä | Shujun Liang | John Eriksson | Xiaoju Wang | Jouko Peltonen
Source: Nanomaterials (article, 2025-05-09)
Field: Materials Science — Biomaterials

Proliferation of Human Cervical Cancer Cells Responds to Surface Properties of Bicomponent Polymer Coatings The proliferation of human cervical cancer (Hela) cells was investigated on a series of nanostructured polymer latex surfaces. The physico-chemical properties of the surfaces, composed of mixtures of polystyrene and acrylonitrile butadiene styrene dispersions, were precisely controlled in the nanoscale range by adjusting the mixing ratio of the components and thermal treatment. In addition, the proliferation response of HeLa cells was compared to that of human dermal fibroblast (HDF) cells. A low dispersive surface energy and peak or valley dominance (S<sub>pk</sub>/S<sub>vk</sub>) were observed to increase the proliferation yield of the Hela cells. The HDF cells were less influenced by the surface chemistry and showed improved proliferation on surfaces without dominant peak or valley features (S<sub>pk</sub> and S<sub>vk</sub>). The observed changes in Hela cell behaviour underscored the critical role of material surface properties in influencing cellular responses, with more significant accumulation of nuclear patterning of filamentous actin (F-actin) on stiffer and smoother surfaces (e.g., borosilicate glass) due to higher mechanical stress. A more dynamic reorganisation of the cytoskeleton was observed for cells grown on polymer surfaces with moderate roughness and surface energy. These results emphasise the importance of characterising and tuning surface properties to accommodate the specific behaviours of different cell types. HeLa ; Materials science ; Surface energy ; Polymer ; Biophysics ; Cell growth ; Polystyrene ; Cancer cell ; Nanotechnology ; Chemical engineering ; Cell ; Composite material ; Chemistry ; Biochemistry ; Cancer ; Biology Collagen: Extraction and Characterization ; Bone Tissue Engineering Materials ; Marine Biology and Environmental Chemistry
Authors: Martin J. Hollamby | Hiroki Hanayama | Shiki Yagai
Source: Nature Communications (review, 2025-10-21)
Field: Materials Science — Biomaterials

Using in-situ small-angle scattering to reveal the structure and dynamics of supramolecular polymers Small-angle scattering (SAS) is widely applied to nanoscale soft and hard material systems but has found limited use in the emerging field of supramolecular polymers (SPs). Key benefits to the field include in-situ measurement of SP assemblies in solution and the monitoring of triggered changes in real time. Here we summarise SAS basics and offer advice on the application of SAS to SP systems. To demonstrate applicability and show the capability of more advanced contrast-variation and time-resolved measurements, various successful SAS experiments on SP systems are highlighted. With a flexible sample environment allowing SAS measurement concurrent with other advanced techniques, plus ever-improving access to high quality data and analysis approaches, we conclude that SAS should be a more routine component in the toolbox of SP researchers. Toolbox ; Scattering ; Supramolecular chemistry ; Polymer ; Nanoscopic scale ; Field (mathematics) ; Supramolecular polymers ; Key (lock) Supramolecular Self-Assembly in Materials ; Luminescence and Fluorescent Materials ; Supramolecular Chemistry and Complexes
Authors: Beibei Wang | Dandan Zhang | Gang Zhou | Xiaodong Li | Tingli Sun | Qingshan Shi | Xiaobao Xie
Source: Nanomaterials (article, 2025-08-22)
Field: Materials Science — Materials Chemistry

High Efficiency and Long-Term Antibacterial Carbon Dots for Combating Antibiotic Resistance Combating antibiotic resistance is critically significant for global public health. The development of new antibacterial nanomaterial is a promising way to do this. In this study, a bottom-up approach was employed to fabricate antibacterial carbon dots (ACDs). During the synthesis, quaternary ammonium function groups with long alkyl chains were successfully grafted on ACDs' surfaces. The obtained ACDs exhibited potent inhibitory against methicillin-resistant <i>Staphylococcus aureus</i> (MRSA) bacteria with minimum inhibitory concentrations of 2.5 µg/mL. Crucially, 2.5 µg/mL of ACDs could inhibit the growth of MRSA for as long as 72 h, which highlighted their long-term activity. Mechanistic investigations revealed that ACDs exerted bactericidal effects for MRSA bacteria primarily through disrupting the cell wall/membrane, destroying cell membrane potential, inducing the generation of excessive ROS, and triggering the leakage of nucleic acids and intracellular components. In sum, this work provided a kind of ACD with high efficiency and long-term antibacterial activity, offering promising potential for combating drug-resistant bacterial infections. Antibiotics ; Term (time) ; Antibiotic resistance ; Microbiology ; Nanotechnology ; Medicine ; Materials science ; Biology ; Physics Carbon and Quantum Dots Applications ; Graphene and Nanomaterials Applications ; Luminescence and Fluorescent Materials
Authors: Amrutha Manoj Lena | Mitsuaki Yamauchi | Hideyuki Murakami | Naoki Kubo | Sadahiro Masuo | Kyohei Matsuo | Hironobu Hayashi | Naoki Aratani | Hiroko Yamada
Source: Angewandte Chemie (article, 2025-01-08)
Field: Chemistry — Organic Chemistry

Orderly Arranged Cubic Quantum Dots along Supramolecular Templates of Naphthalenediimide Aggregates Abstract Precise control of assembled structures of quantum dots (QDs) is crucial for realizing the desired photophysical properties, but this remains challenging. Especially, the one‐dimensional (1D) control is rare due to the nearly isotropic nature of QDs. Herein, we propose a novel strategy for controlling the 1D‐arrangement range of cubic perovskite QDs in solution based on the morphological modification of a supramolecular polymer (SP) template. The original template with a short and tangled fibrous structure is prepared in a low‐polarity solvent mixture via self‐assembly of a naphthalenediimide‐functionalized cholesterol derivative with an adhesion group for QDs. Mixing this template with QDs leads to the co‐aggregation into short‐range 1D‐arrays of QDs on the templates. Notably, subsequent heating and cooling of the co‐aggregate solution forms longer‐range 1D‐arrays of QDs with lateral growth, where arranged QDs are sandwiched between reconstructed SP templates. Furthermore, the longer‐range 1D‐array of QDs is achieved via an alternative route involving the pre‐organization of templates into longer and dispersed fibers by heating and cooling of the original template, succeeded by co‐assembly with QDs. Finally, we reveal continuous fluorescence resonance energy transfer between 1D‐arranged QDs by an in‐depth analysis of the photoluminescence decay curves. Template ; Quantum dot ; Supramolecular chemistry ; Nanotechnology ; Chemistry ; Self-assembly ; Crystallography ; Materials science ; Crystal structure Nanomaterials for catalytic reactions ; Surface and Thin Film Phenomena ; Quantum-Dot Cellular Automata
Authors: Shianlin Wee | Xiliang Lian | Dario Gomez Vazquez | Mathieu Salanne | Maria R. Lukatskaya
Source: ChemRxiv (preprint, 2025-01-10)
Field: Materials Science — Materials Chemistry

Elucidating intercalation of transition metal guests to tailorproperties of layered MXenes Transition metal (TM) cations exhibit distinct electronic properties, compared to alkali and alkaline earth metal cations. In this work, we aim to explore the electronic coupling between different redox-active TMs guest and conductive MXene host. Specifically, within the confined environment of MXene layers, different inserted TM cations demonstrate varying electronic structures and exert distinct influences on the MXene. Unlike Cu which undergoes unusual reduction upon insertion within MXenes, our Bader charge analysis and X-ray absorption spectroscopy (XAS) results indicate that the oxidation states of inserted Ni, Co, Mn, and Zn ions remain unchanged. Despite the higher degree of Ti oxidation led to higher resistivity of intercalated MXenes, the density of states analysis of Ni and Co highlighted the important contributions of these TM cation guests on the overall electrical conductivity of intercalated-MXenes. Moreover, the TM-intercalated MXenes displayed varying redox contributions to the charge storage, where the redox properties of transition metal can be suppressed. This study highlights the unique influence of each transition metal cation under MXene confinement and lays the groundwork for utilizing transition metal guests in MXenes for various electrochemical applications. MXenes ; Transition metal ; Intercalation (chemistry) ; Redox ; X-ray absorption spectroscopy ; Metal ; Materials science ; Oxidation state ; Inorganic chemistry ; Chemistry ; Absorption spectroscopy ; Nanotechnology ; Metallurgy ; Physics MXene and MAX Phase Materials ; Graphene research and applications ; Advanced Memory and Neural Computing
Authors: Songmao Han | Kang Wang | Qinglin Zhou | Siyao Cheng | Weiqiang Wang | Weijin Li | Aming Xie | Haibo Zeng
Source: Journal of Applied Physics (article, 2025-09-02)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Dielectric polarization behavior of helical polypyrrole under electromagnetic fields Polarization loss mechanism is a fundamental mechanism in electromagnetic wave-absorbing materials. However, previous studies on wave-absorbing materials predominantly focused on the impacts of atomic polarization, defect polarization, and interfacial polarization on wave-absorbing performance. In contrast, the polarization characteristics of diverse structures under electromagnetic fields remain poorly understood. Here, we synthesized various helical-structured polypyrrole materials and conducted a comparative analysis to elucidate the polarization properties of different configurations. Our findings reveal that the polarization on helical polypyrrole structures exhibits distinct helical distributions. Notably, this helical polarization significantly broadens the effective absorption bandwidth to 7.36 GHz, representing a ∼50% increase compared to linear polypyrrole. This study not only provides valuable insights into the polarization behavior of helical structures but also paves the way for a more profound understanding of the polarization mechanisms in wave-absorbing materials, offering new directions for material design and optimization. Polypyrrole ; Dielectric ; Materials science ; Electromagnetic field ; Polarization (electrochemistry) ; Condensed matter physics ; Permittivity ; Optics ; Optoelectronics ; Composite material ; Physics ; Chemistry ; Polymer Electromagnetic wave absorption materials ; Conducting polymers and applications ; Smart Materials for Construction
Authors: Luca Soldati | Cosimo Micheletti | Carlo Adamo | Andrea Pucci | Marco Carlotti
Source: Macromolecular Chemistry and Physics (article, 2025-04-08)
Field: Materials Science — Materials Chemistry

Synergistic Double‐Layer Mechanochromic Polymers for Enhanced Strain Sensing and Emission Control Abstract The development of mechanochromic polymers offers transformative potential for applications requiring real‐time stress sensing and emission control. This study presents a novel double‐layer polymer system that synergistically combines a high‐quantum‐yield fluorophore‐based emissive layer and a perylene bisimide‐derived optical filter layer to achieve exceptional mechanochromic performance. The emissive layer utilizes pyrene‐functionalized polyolefins to produce a strain‐induced fluorescence shift, while the optical filter modulates emission intensity through absorption and dilution effects upon deformation. Comprehensive optical and mechanical characterization reveals that the combination of poly(styrene‐b‐(ethylene‐co‐butylene)‐b‐styrene) (SEBS)‐based filters with poly(ethylene‐co‐octene) functionalized with 1‐Pyrenemethylamine (POE‐g‐AMP) emissive layers delivers the most pronounced strain‐dependent fluorescence enhancement, achieving a 120% increase in emission intensity at 250% elongation. This work overcomes traditional limitations in mechanophore adoption by utilizing cost‐effective materials and scalable processing techniques. The proposed system demonstrates sensitivity and versatility, paving the way for innovative applications in structural health monitoring, wearable sensors, and dynamic design materials. Polymer ; Layer (electronics) ; Polymer chemistry ; Materials science ; Strain (injury) ; Chemical engineering ; Chemistry ; Polymer science ; Composite material ; Engineering Luminescence and Fluorescent Materials ; Porphyrin and Phthalocyanine Chemistry ; Polydiacetylene-based materials and applications