jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Tiantian Zhuang | Wenmin Pan | You Zhang | Yongxiang Wu | Xiang Wang | Pei Li
Source: Journal of Heterocyclic Chemistry (article, 2025-12-05)
Field: Chemistry — Organic Chemistry

Synthesis, Bioactivity Evaluation, Molecular Docking, <scp>ADMET</scp> , and Drug‐Likeness Studies of 4‐Chromanone Derivatives Containing a Thiosemicarbazone Moiety as Potential Antioxidants and α‐Glucosidase Inhibitors ABSTRACT In this study, a novel series of 4‐chromanone derivatives bearing a thiosemicarbazone moiety was rationally designed and efficiently synthesized. The structures of all newly obtained compounds were thoroughly characterized via various spectroscopic methods. The biological evaluation focused on their in vitro antioxidant activity and inhibitory effects against α‐glucosidase. The biological evaluation revealed that several derivatives displayed notable antioxidant and enzyme inhibitory properties. In particular, compound ( E )‐2‐(chroman‐4‐ylidene)‐ N ‐methylhydrazine‐1‐carbothioamide ( 3a ) exhibited remarkable ABTS free radical scavenging ability, achieving an IC 50 of 3.76 μg/mL—outperforming the reference standard trolox, which showed an IC 50 of 8.04 μg/mL. Additionally, compound ( E )‐ N ‐(2‐(chroman‐4‐ylidene)hydrazine‐1‐carbonothioyl)benzamide ( 3j ) emerged as a highly effective inhibitor of α‐glucosidase, with an IC 50 value of 20.17 μg/mL, markedly lower than that of acarbose (237.48 μg/mL), indicating superior inhibitory potency. Molecular docking simulations demonstrated that compound 3a interacts with the active site of NADPH oxidase (PDB: 2CDU) through van der Waals forces, π–sulfur, and π–alkyl contacts. In contrast, compound 3j engaged more extensively with the catalytic pocket of human intestinal α‐glucosidase (PDB: 3TOP), forming multiple interactions such as van der Waals, electrostatic attractions, conventional hydrogen bonds, π–π T‐shaped, and π–alkyl bonds. ADMET profiling and drug‐likeness assessments indicated that these lead compounds exhibit acceptable safety profiles and favorable physicochemical characteristics, aligning well with criteria for prospective therapeutic agents. To the best of our knowledge, this study presents the first comprehensive report on the synthesis, characterization, and biological assessment of this class of 4‐chromanone derivatives bearing a thiosemicarbazone moiety. Semicarbazone ; Moiety ; Lead compound ; Active site ; Antioxidant ; ABTS ; Docking (animal) ; Enzyme Synthesis and biological activity ; Natural Antidiabetic Agents Studies ; Synthesis of Organic Compounds
Authors: Shuiyuan Yang | Min Jik Kim | Hadiseh Esmaeilpoor | Kookchae Chung | Woo Seok Yang | Jeoung Han Kim | Dong Gun Lee | Kwang Seok Lee | Da Seul Shin
Source: Rare Metals (article, 2025-05-13)
Field: Materials Science — General Materials Science

A systematic study of hot deformation mechanisms in La–Fe–Co–Si alloys and the mitigation of defects in hot rolling process Abstract Although hot‐rolled La(Fe, Co, Si) 13 ‐based alloys are promising magnetocaloric materials for solid‐state cooling with near‐net shaping capabilities, their underlying hot deformation mechanisms remain largely unexplored. In this study, a comprehensive and systematic investigation was conducted, by encompassing the analysis of hot deformation mechanisms, along with the microstructure evolution and magnetocaloric properties of hot‐rolled La–Fe–Co–Si alloy. The La 1.05 Fe 11.2 Co 0.7 Si 1.38 alloy was examined using multiscale mechanical analysis to assess the effects of temperature. A series of macroscale hot compression and microscale nanoindentation tests were performed to access global and local mechanical properties, including variations in hardness and indentation modulus of the primary α‐Fe and secondary 1:1:1 phases up to 800 °C. A significant decrease in hardness and elastic recovery of the secondary phase was observed between 600 and 800 °C, above half of its melting point (1113 °C), suggesting pronounced flow softening in both the α‐Fe and 1:1:1 phases. Additionally, a novel multi‐step annealing process was introduced for hot‐rolled La–Fe–Co–Si alloys, involving partial transient liquid‐phase diffusion in the 1:1:1 phase to address deformation‐induced defects, such as residual α‐Fe and lattice distortions in the 1:13 phase, which have not been previously reported. As a result, a primary La(Fe, Co, Si) 13 phase with a volume fraction of 97.5% was achieved after multi‐step annealing, compared to 87.5% using conventional annealing. Correspondingly, the magnetocaloric properties were restored, with the Curie temperature ( T C ) recovering from 276 to 268 K and the maximum magnetic entropy change (Δ S M ) increasing from 7.56 to 8.67 J kg −1 K −1 under a 2 T magnetic field. Materials science ; Process (computing) ; Deformation (meteorology) ; Metallurgy ; Composite material ; Computer science Metallurgical and Alloy Processes ; Magnetic Properties of Alloys ; Intermetallics and Advanced Alloy Properties
Authors: Amal H. Alharbi | Faris H. Rizk | Khaled Sh. Gaber | Marwa M. Eid | El‐Sayed M. El‐kenawy | Pushan Kumar Dutta | Doaa Sami Khafaga
Source: Frontiers in Plant Science (article, 2025-08-15)
Field: Chemistry — Analytical Chemistry

Sustainable phytoprotection: a smart monitoring and recommendation framework using Puma Optimization for potato pathogen detection Ensuring sustainable and resilient agricultural systems in the face of intensifying crop disease threats requires intelligent, data-driven tools for early detection and intervention. This study proposes a novel hybrid framework for potato disease classification that integrates copula-based dependency modeling with a Restricted Boltzmann Machine (RBM), further enhanced through hyperparameter tuning using the biologically inspired Puma Optimization (PO) algorithm. The system is trained and evaluated on a real-world dataset derived from structured field experiments, comprising 52 instances and 42 agronomic, microbial, and ecological variables. By fusing copulabased transformations with PO-driven optimization, the framework effectively models complex nonlinear dependencies among heterogeneous features, enabling high-fidelity probabilistic inference in high-dimensional ecological spaces. The RBM baseline outperformed conventional classifiers such as KNN, Random Forest, XGBoost, and MLP, achieving 94.77% accuracy. With PO-based optimization, performance improved significantly to 98.54% accuracy, with parallel gains in sensitivity, specificity, and F1-score. Statistical analysis using ANOVA and Wilcoxon signed-rank testing confirmed the significance of these improvements (p <0.002). In contrast, convergence analysis demonstrated PO-RBM's computational efficiency relative to PSO, GWO, and GA alternatives. These findings underscore the utility of the proposed framework as a scalable and ecologically grounded decision-support system for integrated pest management (IPM), offering a practical path toward low-impact, adaptive plant health monitoring solutions. Puma ; Pathogen ; Computer science ; Biotechnology ; Environmental science ; Remote sensing ; Biology ; Microbiology ; Geography ; Biochemistry ; Gene Spectroscopy and Chemometric Analyses ; Smart Agriculture and AI ; Potato Plant Research
Authors: Martin J. Fossat
Source: Journal of Chemical Information and Modeling (article, 2025-01-16)
Field: Materials Science — Materials Chemistry

MEDOC: A Fast, Scalable, and Mathematically Exact Algorithm for the Site-Specific Prediction of the Protonation Degree in Large Disordered Proteins Intrinsically disordered regions are found in most eukaryotic proteins and are enriched with positively and negatively charged residues. While it is often convenient to assume that these residues follow their model-compound p<i>K</i><sub>a</sub> values, recent work has shown that local charge effects (charge regulation) can upshift or downshift side chain p<i>K</i><sub>a</sub> values with major consequences for molecular function. Despite this, charge regulation is rarely considered when investigating disordered regions. The number of potential charge microstates that can be populated through acid/base regulation of a given number of ionizable residues in a sequence, <i>N</i>, scales as ∼2<sup><i>N</i></sup>. This exponential scaling makes the assessment of the full charge landscape of most proteins computationally intractable. To address this problem, we developed "multisite extent of deprotonation originating from context" (MEDOC) to determine the degree of protonation of a protein based on the local sequence context of each ionizable residue. We show that we can drastically reduce the number of parameters necessary to determine the full, analytical Boltzmann partition function of the charge landscape at both global and site-specific levels. Our algorithm applies the structure of the <i>q</i>-canonical ensemble, combined with novel strategies to rapidly obtain the minimal set of parameters, thereby circumventing the combinatorial explosion of the number of charge microstates even for proteins containing a large number of ionizable amino acids. We apply MEDOC to several sequences, including a global analysis of the distribution of p<i>K</i><sub>a</sub> values across the entire DisProt database. Our results show differences in the distribution of predicted p<i>K</i><sub>a</sub> values for different amino acids and good agreement with NMR-measured p<i>K</i><sub>a</sub> values in proteins. Degree (music) ; Algorithm ; Protonation ; Scalability ; Computer science ; Statistical physics ; Chemistry ; Physics Enzyme Structure and Function ; Protein Structure and Dynamics ; RNA and protein synthesis mechanisms
Authors: Xing Jia Zhang | Hongjing Zhong | Zhenhao Sun | Hu Gu | Huifang Zhang | Xiaoxian Wang | Wenhao Wu | Hanxiao Niu | Yixuan Wei | Qilong Sun | Wei Ping Ye
Source: Sustainability (article, 2025-12-29)
Field: Materials Science — Polymers and Plastics

Circular Economy in Safety and Protective Textiles: Feasibility and Prospects for Recycling Used Firefighting Protective Clothing In response to mounting resource and environmental pressures in the textile industry, this study investigates the feasibility of fiber-to-fiber closed-loop recycling for used firefighting protective clothing—a waste stream characterized by material homogeneity and large-scale disposal. Employing a mixed-methods approach combining stakeholder questionnaires, field investigations (n = 3650), and performance testing of retired aramid fabrics, this research systematically evaluates the technical, market, and systemic potential for circular regeneration. Results demonstrate strong multi-stakeholder support (over 89%) and significant consumer willingness to purchase recycled products (81.01–84% across categories), while material tests confirm the retained flame resistance and mechanical properties of the fabrics, enabling high-value applications. By constructing an integrated framework spanning technical, policy, market, and cultural dimensions, and proposing strategies of “targeted recycling” and “value reconstruction,” this work confirms the commercial viability and environmental benefit of recycling firefighting gear. It further offers a transferable model for advancing the circularity of other safety and protective textiles, with key innovations lying in its comprehensive full-chain assessment and the concurrent validation of stakeholder dynamics and material performance. Firefighting ; Circular economy ; Clothing ; Stakeholder ; Work (physics) ; Fire safety ; Resource efficiency ; Resource (disambiguation) Textile materials and evaluations ; Fiber-reinforced polymer composites ; Flame retardant materials and properties
Authors: T. Morino | Machiko Ode | Shoichi Hirosawa
Source: Nature Communications (article, 2025-07-15)
Field: Materials Science — Materials Chemistry

An explicit integration approach for predicting the microstructures of multicomponent alloys Predicting the complex microstructures of practical materials has been a longstanding goal since Gibbs's pioneering work on predictions for equilibrium of heterogeneous systems. The most promising approach for achieving this goal is integrating Calculation of Phase Diagrams (CALPHAD) with phase-field models. This CALPHAD-coupled phase-field model requires two Gibbs free energy minimisation conditions: equal diffusion potential and internal equilibrium, both grounded in the second law of thermodynamics. However, as implicit functions, these minimisation conditions suffer from the curse of dimensionality when applied to multicomponent systems, which imposes significant constraints on simulation capabilities. Here we propose an approach that incorporates the equal diffusion potential and internal equilibrium conditions into a single explicit function in phase-field equations. In simulations across various practical materials, our model achieved equal diffusion and internal equilibrium conditions. Furthermore, it overcame dimensionality limitations, enabling computations for systems with up to 20 components. Thus, the proposed approach proves highly versatile and efficient, supporting a wide range of practical applications. CALPHAD ; Curse of dimensionality ; Computer science ; Statistical physics ; Gibbs free energy ; Phase diagram ; Mathematical optimization ; Thermodynamics ; Phase (matter) ; Physics ; Mathematics ; Artificial intelligence Solidification and crystal growth phenomena ; Aluminum Alloy Microstructure Properties ; nanoparticles nucleation surface interactions
Authors: Yu‐Liang Tsai | Primiana Cavallo | Qi Lu | Jiyao Yu | Christopher P. Ender | Julian Link | Katrin Amann‐Winkel | Kristina Endres | Christopher V. Synatschke | Torsten John
Source: Small Science (article, 2025-09-04)
Field: Materials Science — Biomaterials

Design of the Hydrophobic Core of Self‐Assembling Peptide Fibrils for Enhanced Neural Regeneration Neurons have limited self-repair ability, and typical treatment approaches for damaged tissue rely on surgery. Hindered by the lack of donor tissues and the complex neural environment, there is great interest in developing biomaterials to support neural regeneration. Self-assembling peptides with fibrous structures mimicking the extracellular matrix have shown great potential as neurosupportive biomaterials. Previously, we identified peptide sequences derived from enhancing factor-C (EF-C) that are neurotrophic without additional supplements. Here, a library of nine EF-C variants is designed by varying the hydrophobic core of the peptide backbone to elucidate its influence on self-assembly and bioactivity. The physicochemical properties of these variants, including secondary structure and morphology, are thoroughly analyzed. Furthermore, molecular dynamics simulations based on AlphaFold 3 models are conducted, providing theoretical insights that explain the differential assembly and stability of EF-C variants. Subsequently, the peptides are tested for bioactivity in a neuroblastoma cell line (SH-SY5Y) to establish structure-property relationships. The structure-forming EF-C variants, particularly those featuring phenylalanine and isoleucine, are neurotrophic toward SH-SY5Y cells, shown by enhanced ATP levels. The combination of experimental and computational methods provides a strategy for the accelerated design of neuro-regenerative peptides. Fibril ; Regeneration (biology) ; Core (optical fiber) ; Peptide ; Self-assembly ; Biophysics ; Chemistry ; Materials science ; Nanotechnology ; Cell biology ; Biochemistry ; Biology ; Composite material Supramolecular Self-Assembly in Materials ; Polydiacetylene-based materials and applications ; Proteoglycans and glycosaminoglycans research
Authors: Feng Bin | Chuanfei Yao | Jian Feng | Fangwei Liang | Qiuqin Sun
Source: Scientific Reports (article, 2025-05-26)
Field: Materials Science — Materials Chemistry

Multi-Scale simulation of electromagnetic wave excitation by positive corona discharge in SF6 gas Corona discharge is a typical discharge in gas-insulated equipment; however, the correlation between microscopic discharge process and macroscopic electromagnetic (EM) wave signals excited by discharge remains unclear. Therefore, this study innovatively employs the space current pulse as a bridge to reveal their relationship through the multi-scale simulation. First, the needle-plate discharge process in SF<sub>6</sub> gas is simulated based on a fluid dynamics model. Then, the effects of voltage, temperature, and the curvature of needle tip on the space current pulse are investigated. Lastly, the current pulses generated under varying conditions serve as excitation sources, and the finite-difference time-domain (FDTD) method is utilized to establish correlations between the corona discharge stages and discharge conditions and the amplitude-frequency characteristics of excited EM waves. The simulation results indicate that in the rising and falling stages of current pulse, the spectral energy is predominantly concentrated in the high frequency band (2.3-3.0 GHz) of the ultra-high-frequency (UHF) range, whereas the spectral energy constitutes the highest proportion within the mid-high frequency band (1.6-2.3 GHz) in the stabilization stage. As voltage, temperature, or the curvature of needle tip increases, there is a corresponding rise in the proportion of EM energy within both the low frequency band (0.2-0.9 GHz) and the mid-low frequency band (0.9-1.6 GHz), as well as in the mid-high frequency band; conversely, the proportion of energy within the high frequency band diminishes. The proposed multi-scale simulation method provides a novel way to obtain the characteristics of EM waves induced by partial discharge (PD) in gas. Corona discharge ; Excited state ; Materials science ; Partial discharge ; Voltage ; Atomic physics ; Computational physics ; Ultra high frequency ; Pulse repetition frequency ; Amplitude ; Frequency band ; Pulse (music) ; Excitation ; Physics ; Acoustics ; Mechanics ; Optics ; Antenna (radio) ; Electrical engineering ; Telecommunications High voltage insulation and dielectric phenomena ; Aerosol Filtration and Electrostatic Precipitation ; Plasma Diagnostics and Applications
Authors: Olga Łastowska | V.N. Polishchuk | Andrii Poznanskyi
Source: Materials (article, 2025-06-27)
Field: Materials Science — Materials Chemistry

Thermomechanical Parameters Modelling of Spring Force Elements Made of Shape Memory Alloys This study presents a phenomenological model for predicting the thermomechanical behaviour of spring-type actuators made of shape memory alloys (SMAs). The model incorporates the kinetics of martensite-austenite phase transitions as a function of temperature and applied stress. The primary innovation is the inclusion of a scalar internal variable that represents the evolution of the phase transformation within a phenomenological macroscopic model. This approach enables the deformation-force-temperature behaviour of SMA-based spring elements under cyclic loading to be accurately described. A set of constitutive equations was derived to describe reversible and residual strains, along with transformation start and finish conditions. Model parameters were calibrated using experimental data from VSP-1 and TN-1K SMA springs that were subjected to thermal cycling. The validation results show a high correlation between the theoretical predictions and the experimental data, with deviation margins of less than 6.5%. The model was then applied to designing and analysing thermosensitive actuator mechanisms for temperature control systems. This yielded accurate deformation-force characteristics, demonstrating low inertia and high repeatability. This approach enables the efficient prediction and improvement of the performance of SMA-based spring elements in actuators, making it relevant for adaptive systems in marine and aerospace applications. Shape-memory alloy ; Materials science ; SMA* ; Actuator ; Constitutive equation ; Phenomenological model ; Deformation (meteorology) ; Spring (device) ; Mechanics ; Residual stress ; Structural engineering ; Mechanical engineering ; Finite element method ; Computer science ; Composite material ; Engineering ; Physics Shape Memory Alloy Transformations
Authors: Nazeli Zaqaryan | Rita Khallouf | A. G. Manukyan | Vahe Atoyan | Astghik Tsokolakyan | Mkrtich A. Yeranosyan | Samvel Chailyan | Kristine Danielyan
Source: The Open Biotechnology Journal (article, 2025-07-14)
Field: Materials Science — Biomaterials

PEGylated Albumin-Based Drug Carriers for the Treatment of Experimental Stroke Background Stroke is the leading cause of mortality and disability worldwide. The goal of this study was to design stable, small-sized polyethylene glycol (PEG)/albumin nanoparticles (NPs) for delivering drugs targeting various phases of stroke recovery. Methods RP-HPLC (Reversed-Phase High-Performance Liquid Chromatography) and spectrophotometry were used to assess the stability and effectiveness of the drug carriers. The dynamic light scattering (DLS) technique was employed to evaluate the size and zeta potential of the particles. The integrity of the blood–brain barrier (BBB) in laboratory rats was assessed by measuring Evans Blue (EB) leakage after intracranial injection of 3% H 2 O 2 . AutoDock Tools 1.5.7 was used to analyze the compatibility of the polymers with albumin. Results The particles exhibited high drug-loading efficiency. In all groups, the most prevalent particle size averaged 211.09 ± 92.72 nm. The drug-loaded particles exhibited prolonged circulation and had a half-life (T 1 / 2 ) ranging from 7.64 to 13 days. Furthermore, both albumin particles and PEGylated albumin carriers loaded with dexamethasone and allopurinol significantly preserved blood–brain barrier (BBB) integrity (2.92 ± 0.4 µg, p &lt; 0.04), as indicated by reduced Evans Blue (EB) extravasation (6.73 ± 0.58 µg) compared to the control group (9.12 ± 1.2 µg, p &lt; 0.04, t-test). Discussion The protective effect of albumin carriers on the BBB may be attributed to an increase in blood oncotic pressure, which helps limit edema formation. PEG/albumin drug-loaded carriers demonstrated greater stability, as indicated by their zeta potential, and exhibited a more pronounced BBB-preserving effect due to the combined actions of albumin and the loaded drugs. Conclusion In this study, stable, layered NPs carrying different drugs were synthesized that could be applied for the treatment of experimental stroke. Drug ; Albumin ; Pharmacology ; Medicine ; Stroke (engine) ; Human albumin ; Internal medicine ; Engineering Nanoparticle-Based Drug Delivery ; S100 Proteins and Annexins ; Neurological Disorders and Treatments