jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Lamya H. Al-Wahaibi | Ali M. Elshamsy | Taha F. S. Ali | Bahaa G. M. Youssif | Stefan Braese | Mohamed Abdel‐Aziz | Nawal El‐Koussi
Source: Frontiers in Chemistry (article, 2025-04-16)
Field: Chemistry — Organic Chemistry

Design, synthesis, in silico studies, and apoptotic antiproliferative activity of novel thiazole-2-acetamide derivatives as tubulin polymerization inhibitors The most effective antitubulin derivative was <b>10a</b>, exhibiting an IC<sub>50</sub> value of 2.69 μM. Subsequently, <b>10o</b> and <b>13d</b> exhibited IC<sub>50</sub> values of 3.62 μM and 3.68 μM, respectively. These compounds exhibited more potency than the reference combretastatin A-4, which displayed an IC<sub>50</sub> value of 8.33 μM. These compounds had no cytotoxic effects on normal cells, preserving over 85% cell viability at 50 μM. The antiproliferative experiment demonstrated that compounds <b>10a</b>, <b>10o</b>, and <b>13d</b> displayed significant activity against four cancer cell lines, with average GI<sub>50</sub> values of 6, 7, and 8 μM, equivalent to the reference's doxorubicin and sorafenib. Compounds 10a, 10o, and 13d were demonstrated to activate caspases 3, 9, and Bax, while down-regulating the anti-apoptotic protein Bcl2. Molecular docking studies demonstrated superior binding affinities for <b>10a</b> (-7.3 kcal/mol) at the colchicine binding site of tubulin, forming key hydrophobic and hydrogen bonding interactions that enhance its activity. ADMET analysis confirmed favorable drug-like properties, establishing these compounds as promising candidates for further development as anticancer agents targeting tubulin polymerization. Thiazole ; Acetamide ; Chemistry ; In silico ; Tubulin ; Apoptosis ; Polymerization ; Combinatorial chemistry ; Biochemistry ; Stereochemistry ; Microtubule ; Organic chemistry ; Cell biology ; Biology Synthesis and biological activity ; Click Chemistry and Applications ; Fungal Plant Pathogen Control
Authors: Yusur Ramzi Hasan | Fadzlie Wong Faizal Wong | Siti Efliza Ashari | Murni Halim | Rosfarizan Mohamad
Source: Applied Microbiology and Biotechnology (review, 2025-09-16)
Field: Materials Science — Materials Chemistry

Iron oxide nanoparticles: biosynthesis, peroxidase-like activity, and biosafety The rising threat of antibiotic-resistant bacterial infections has amplified the demand for alternative therapeutic strategies and efficient catalytic systems. While natural enzymes like horseradish peroxidase offer catalytic potential, their clinical use is limited by instability, high production costs, and environmental sensitivity. Iron oxide nanoparticles (Fe<sub>3</sub>O<sub>4</sub> NPs) have emerged as promising alternatives, exhibiting unique physicochemical properties, magnetic responsiveness, biocompatibility, and intrinsic catalytic activity. A key advancement in this field is the adoption of green nanotechnology, which supports the eco-friendly biosynthesis of Fe<sub>3</sub>O<sub>4</sub> NPs via biological systems. However, several limitations reduced catalytic activity under certain conditions. This review highlights progress in green synthesis, focusing on iron-resistant and probiotic bacteria as sustainable and scalable biogenic platforms. Compared to chemical methods, these biological routes reduce environmental impact, lower costs, and enhance nanoparticle stability and functionality. This review also addresses the factors influencing the peroxidase-like (POD) activity of NPs. The biomedical relevance of Fe<sub>3</sub>O<sub>4</sub> NPs spans diverse applications, including antibacterial therapy, cancer treatment, biosensing, food safety, and enzyme-mimicking catalysis. However, despite their therapeutic promise, significant gaps remain in the biosafety and toxicity assessments of the catalytic activity of Fe<sub>3</sub>O<sub>4</sub>. Hence, current advancement underscores the underutilized role of bacterial strains in nanoparticle synthesis and identifies critical knowledge gaps that need to be consolidated. It calls for standardized evaluation protocols to support the safe and effective translation of Fe<sub>3</sub>O<sub>4</sub> into various applications. KEY POINTS: • The green synthesis approach of Fe<sub>3</sub>O<sub>4</sub>NPs offers an eco-friendly route over other methods • Probiotic-mediated synthesis of Fe<sub>3</sub>O<sub>4</sub> NPs offers a sustainable and biocompatible approach • Fe<sub>3</sub>O<sub>4</sub> NPs mimic POD-like activity for catalytic biomedical and environmental applications • POD-like activity of Fe<sub>3</sub>O<sub>4</sub>NPs boosts its antibacterial effects via ROS generation. Biosafety ; Iron oxide nanoparticles ; Catalysis ; Nanoparticle ; Biocompatible material ; Bacteria Advanced Nanomaterials in Catalysis ; Electrochemical sensors and biosensors ; Nanoparticles: synthesis and applications
Authors: Minxin Wang | Geyuan Jiang | Xiaoyu Guo | Suqing Zeng | Dawei Zhao
Source: Advanced Physics Research (article, 2025-05-06)
Field: Materials Science — Biomaterials

Cellulose Functional Gels: Physical Design and Promising Applications Abstract Cellulose gels, including ionic gels, hydrogels, and aerogels, are 3D, soft polymeric materials known for their excellent properties and designability. As sustainability and green chemistry gain prominence, performance improvement and functional design of cellulose gels have attracted growing attention. The macroscopic physical properties of cellulose gels can be shaped by constructing a gel network, which can be regulated by physical methods such as freezing, force induction, and heat treatment to adjust the mechanical properties, transparency, and thermal stability of cellulose. Additionally, structural design and self‐assembly of cellulose at the molecular level can endow cellulose gels with diverse functions, such as stretchability, high toughness, ionic conductivity, and self‐healing ability. These characteristics give them broad application potential in biomedicine, flexible electronics, adsorption, and food engineering. This article delves into the fundamental concepts, physical properties and design, enhancement methods, molecular strategies, and trending applications of cellulose‐based gels across various fields. It provides a comprehensive overview of this promising material and offers insights and guidance for future research and development. Cellulose ; Nanotechnology ; Materials science ; Chemistry ; Polymer science ; Computer science ; Chemical engineering ; Engineering Advanced Cellulose Research Studies ; biodegradable polymer synthesis and properties ; Advanced Materials and Mechanics
Authors: Jiangxiao Li | Wenxiong Shi | Songtao Qi | Shuai Lin | Simin Zhang | Xun Wang
Source: Nano Research (article, 2025-02-28)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Processable subnanowire-liquid crystal ink for encryption and anti-counterfeiting Information encrypting and anti-counterfeiting have attracted increasing attention in the fields of information communications and Internet of Things. It is of great significance to construct advanced stimuli-responsive materials with simple encryption/decryption procedures and high reliability. Herein, the subnanowire (SNW)-liquid crystal (LC) ink was prepared with Bi<sub>2</sub>O<sub>3</sub>-PMoO SNWs and commercial LCs 4’-pentyl-[1,1’-biphenyl]-4-carbonitrile (5CB), which can be used for preparing films and patterning through blade coating or writing/printing. Through combining photothermal conversion performance of SNWs with thermotropic phase transition of LCs and smart design and patterning, different forms of SNW-LC materials with photoresponsive performance can be applied in multiple-mode information encryption and anti-counterfeiting effectively, exhibiting fast response rate (within 10 s), high sensitivity (even flashlight of mobile phone), and great stability (over 100 cycles). Considering the versatility and easy processability of SNW-LC ink and the good responsiveness and high reliability of SNW-LC materials, combination of SNWs and LCs may be a potential candidate for effective encryption and anti-counterfeiting. Inkwell ; Materials science ; Encryption ; Nanotechnology ; Crystallography ; Composite material ; Chemistry ; Computer science ; Computer security Liquid Crystal Research Advancements ; Photonic Crystals and Applications ; Advanced Optical Imaging Technologies
Authors: Haolin Wang | S.Y Liu | Ziyi Shen | Haoqiang Song | Jingkun Yu | Lin Ai | Siyu Lu
Source: Advanced Optical Materials (article, 2025-04-07)
Field: Materials Science — Materials Chemistry

Assembly‐Induced Carbon Dots Fluorescence Enhancement Enables Single‐Component Tunable White Circular Polarization Luminescence Abstract White circularly polarized luminescence (WCPL) materials have attracted increasing attention in recent years owing to their numerous applications in 3D displays, optoelectronic devices, and sensors. However, the use of single‐component WCPL materials in solid‐state phosphors for display applications remains challenging. In this study, piperazine and its derivatives are used as carriers to construct solid luminescent materials. Aspartic acid served as a chiral source to prepare a series of chiral carbon dots (Ch‐CDs) with tunable emission from cold to warm white. The Ch‐CDs achieved a maximum fluorescence quantum yield of 34% and a luminescence asymmetry factor of 5.1 × 10 −3 . Detailed photodynamic analysis revealed that the intrinsic self‐trapped exciton state is primarily responsible for the spectral broadening of the Ch‐CDs. In addition, the formation of curved nanoribbons is identified as the key factor in the formation of WCPL. Finally, a tunable white light film is successfully fabricated, demonstrating its potential for white light‐emitting diodes and optical sensors. Materials science ; Luminescence ; Circular polarization ; Fluorescence ; Polarization (electrochemistry) ; Optoelectronics ; Carbon fibers ; Optics ; Composite material ; Composite number ; Physics Luminescence and Fluorescent Materials ; Carbon and Quantum Dots Applications ; Organic Light-Emitting Diodes Research
Authors: Nnamdi Ikemefuna Okafor | Omobolanle A. Omoteso | Yahya E. Choonara
Source: Discover Nano (review, 2025-01-30)
Field: Materials Science — Biomaterials

The modification of conventional liposomes for targeted antimicrobial delivery to treat infectious diseases Some of the most crucial turning points in the treatment strategies for some major infectious diseases including AIDS, malaria, and TB, have been reached with the introduction of antimicrobials and vaccines. Drug resistance and poor effectiveness are key limitations that need to be overcome. Conventional liposomes have been explored as a delivery system for infectious diseases bioactives to treat infectious diseases to provide an efficient approach to maximize the therapeutic outcomes, drug stability, targetability, to reduce the side-effects of antimicrobials, and enhance vaccine performance where necessary. However, as the pathological understanding of infectious diseases become more known, the need for more advanced liposomal technologies was born to continue having a profound effect on targeted chemotherapy for infectious diseases. This review therefore provides a concise incursion into the most recent and vogue liposomal formulations used to treat infectious diseases. An appraisal of immunological, stimuli-responsive, biomimetic and functionalized liposomes and other novel modifications to conventional liposomes is assimilated in sync with mutations of resistant pathogens. Antimicrobial ; Liposome ; Anti-Infective Agents ; Medicine ; Virology ; Nanotechnology ; Microbiology ; Biology ; Materials science Nanoparticle-Based Drug Delivery ; RNA Interference and Gene Delivery ; Advanced Drug Delivery Systems
Authors: N Akshaya | Andrew G. Thomas | Glanish Jude Martis | Santosh L. Gaonkar
Source: Discover Applied Sciences (article, 2025-01-30)
Field: Chemistry — Spectroscopy

Recent advances in organic fluorophores as anti-counterfeit agents: an up-to-date review Abstract The problems of counterfeiting and duplicating valuable products such as confidential papers, banknotes, passports, nationality cards, and other vital documents have been increased exponentially. This poses a major challenge for companies, governments and for customers as well. According to a report published in 2017, the market for counterfeiting was found to be 107.26 billion dollars annually which increased to 206.57 billion dollars in 2021. Researchers are constantly looking for various strategies to effectively combat the problem of counterfeiting. Fluorescent molecules such as stimuli-responsive molecules, aggregation induced emission (AIE) luminogens such as tetraphenylethylene (TPE), heterocyclic complexes and photochromic-infused nanoparticles have been used to develop efficient security inks with maximum security and quick authentication. This review discusses various types of organic fluorophores used for developing safe inks and anti-counterfeit labels in recent years. This would help researchers in this field choose and design suitable molecules or derivatives for developing solutions for counterfeiting practices. Graphical Abstract Counterfeit ; Nanotechnology ; Biochemical engineering ; Computer science ; Chemistry ; Materials science ; History ; Engineering ; Archaeology Molecular Sensors and Ion Detection ; Luminescence and Fluorescent Materials ; Photochromic and Fluorescence Chemistry
Authors: Hayam M. Lotfy | Reem H. Obaydo | Aya A. Mouhamed
Source: Sustainable Chemistry and Pharmacy (article, 2025-08-11)
Field: Chemistry — Analytical Chemistry

GLANCE visualization for smart analytical chemistry methods: Artificial intelligence for spectrophotometric determination of solifenacin-mirabegron combination Solifenacin ; Mirabegron ; Visualization ; Chemistry ; Artificial intelligence ; Computer science ; Chromatography ; Overactive bladder ; Medicine Analytical Methods in Pharmaceuticals ; Pesticide Residue Analysis and Safety ; Analytical Chemistry and Chromatography
Authors: Martin Otyepka | Martin Pykal | Michal Otyepka
Source: Applied Materials Today (article, 2025-11-05)
Field: Materials Science — Materials Chemistry

Advancing materials discovery through artificial intelligence • AI accelerates material design, synthesis, and characterization. • ML-based force fields offer accuracy of ab initio methods with lower cost. • Autonomous labs enable self-driving discovery and optimization. • Generative models propose new materials and synthesis routes. • Explainable AI improves model trust and scientific insight. Artificial intelligence (AI) is transforming materials science by accelerating the design, synthesis, and characterization of novel materials. This review highlights how AI, including machine learning, deep learning, and generative models, is reshaping the discovery pipeline. AI-driven approaches enable rapid property prediction, inverse design, and simulation of complex systems such as nanomaterials and solid-state materials, often matching the accuracy of ab initio methods at a fraction of the computational cost. Machine-learning-based force fields provide efficient and transferable models for large-scale simulations, while explainable AI improves transparency and physical interpretability. In synthesis, AI supports synthesis planning, reaction optimization, and the development of autonomous laboratories capable of real-time feedback and adaptive experimentation. Tools originally developed for organic molecules are increasingly adapted for complex materials, including those with structural, thermodynamic, or kinetic constraints. AI also advances in situ characterization, automating tasks such as spectral interpretation and defect identification. Despite rapid progress, challenges remain in model generalizability, standardized data formats, experimental validation, and energy efficiency. The review underscores the importance of hybrid approaches combining physical knowledge with data-driven models and calls for open-access datasets also including negative experiments and ethical frameworks to ensure responsible deployment. Future directions include modular AI systems, improved human-AI collaboration, integration with techno-economic analysis, and field-deployable robotics. By aligning computational innovation with practical implementation, AI is poised to drive scalable, sustainable, and interpretable materials discovery, turning autonomous experimentation into a powerful engine for scientific advancement. This review explores how artificial intelligence is reshaping the entire materials discovery pipeline - from data infrastructure and machine learning tools to autonomous experimentation - towards accelerating the design of novel materials with tailored properties. Applications of artificial intelligence ; Artificial life ; Artificial neural network ; Field (mathematics) Machine Learning in Materials Science ; Catalysis and Oxidation Reactions ; Block Copolymer Self-Assembly
Authors: Mahyar Ramezani | Doeun Choe | A. Rasheed
Source: Engineering Applications of Artificial Intelligence (article, 2025-03-20)
Field: Materials Science — Materials Chemistry

Prediction of the flexural strength and elastic modulus of cementitious materials reinforced with carbon nanotubes: An approach with artificial intelligence Over the past decade, researchers investigated incorporating carbon nanotubes (CNTs) to improve the mechanical properties of cementitious materials . Recently, few studies developed Machine Learning (ML)-based predictive models to maximize insights from limited experimental data. However, these models often fail to identify key parameters and their complex correlations with mechanical properties. This study aims to improve the prediction of the mechanical properties of CNT-reinforced cementitious materials, specifically, elastic modulus and flexural strength , by leveraging multiple predictive Artificial Intelligence (AI)-based models. Deep Neural Networks (DNN), ensemble-bagging, and Support Vector Regression (SVR) were proposed and rigorously tested to predict the flexural strength and elastic modulus of the composite material. The feature selection was performed based on the domain knowledge and the informative metrics including the permutation importance analyses and Pearson's correlation analyses. The research identified several parameters that have traditionally been overlooked but proved to be critical. With a total of nineteen input parameters analyzed, the findings indicate that the mechanical properties of the composite material are primarily influenced by surfactant-to-CNT mass ratio, CNT content and physical properties, as well as ultrasonication process. Conversely, sand type and CNT purity are found to have minimal importance to the change in mechanical properties. In addition, the proposed DNN models outperform other ML models in predicting both flexural strength and elastic modulus, achieving R-squared values of 0.93 and 0.86 with mean absolute percentage errors of 8.16% and 7.22%, respectively. • Improved in prediction of elastic modulus and flexural strength of CNT-cement composites by leveraging AI-based models. • Parameter choices determined via domain knowledge derived from experiments and AI-driven feature selection techniques. • DNN demonstrates superior performance with of 0.93 for flexural strength and 0.86 for elastic modulus. • Qualitative investigation shows SVR models tend to exhibit slightly more biased predictions compared to DNN or Bagging. Computer science ; Flexural strength ; Carbon nanotube ; Composite material ; Materials science ; Cementitious ; Elastic modulus ; Modulus ; Cement Carbon Nanotubes in Composites ; Smart Materials for Construction ; Innovative concrete reinforcement materials
Authors: Hui Li | Shuang Yang | Dong Wang | Bojie Chen | Yuanyuan Chang | Zuo‐Xi Li | Chunxian Guo
Source: Coordination Chemistry Reviews (article, 2025-08-23)
Field: Chemistry — Inorganic Chemistry

Metal/covalent-organic framework-based microRNA sensing for disease diagnosis Chemistry ; Covalent bond ; microRNA ; Environmental chemistry ; Metal ; Nanotechnology ; Combinatorial chemistry ; Computational biology ; Organic chemistry ; Biochemistry Metal-Organic Frameworks: Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Advanced biosensing and bioanalysis techniques
Authors: Honghe Zheng | Guangxun Zhang | Bingyi Yan | Huan Pang
Source: Advanced Functional Materials (article, 2025-10-15)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Tailoring Prussian Blue Derivatives: Synthesis Strategies and Emerging Applications Abstract This review presents a systematic review of the research advancements made in Prussian blue analogues (PBAs) and their derivatives, offering a comprehensive overview of the current state of knowledge in this field. The crystal structure diversity of PBAs (such as cubic phase, monoclonal phase, hexagonal phase, etc.) and its regulation strategies are elaborated in detail, and the synthesis methods such as the co‐precipitation method, hydrothermal method and template method are summarized in detail. The article delves deeply into the application performance and mechanisms of metal oxides, sulfides, phosphides, selenides and other nanomaterials derived from PBAs in fields such as electrochemical energy storage (lithium/sodium‐ion batteries, supercapacitors), electrocatalysis (oxygen evolution/oxygen reduction reactions), environmental remediation (pollutant adsorption and degradation), and biomedicine (drug delivery, bioimaging). Finally, the challenges faced by this field in large‐scale applications are pointed out, and the future development directions such as artificial intelligence‐assisted design, high‐throughput synthesis and cross‐scale simulation are prospected. Prussian blue ; Electrocatalyst ; Nanomaterials ; Electrochemical energy storage ; Nanoparticle ; Hydrothermal circulation Magnetism in coordination complexes ; Polyoxometalates: Synthesis and Applications ; Organic and Molecular Conductors Research
Authors: Alicia Calé | Petra Elblová | Hana Andělová | Mariia Lunová | Oleg Lunov
Source: International Journal of Molecular Sciences (review, 2025-07-11)
Field: Materials Science — Materials Chemistry

Analyzing Molecular Determinants of Nanodrugs’ Cytotoxic Effects Nanodrugs hold great promise for targeted therapies, but their potential for cytotoxicity remains a major area of concern, threatening both patient safety and clinical translation. In this systematic review, we conducted a systematic investigation of nanotoxicity studies-identified through an AI-assisted screening procedure using Scopus, PubMed, and Elicit AI-to establish the molecular determinants of nanodrug-induced cytotoxicity. Our findings reveal three dominant and linked mechanisms that consistently act in a range of nanomaterials: oxidative stress, inflammatory signaling, and lysosomal disruption. Key nanomaterial properties like chemical structure, size, shape, surface charge, tendency to aggregate, and biocorona formation control these pathways, modulating cellular uptake, reactive oxygen species generation, cytokine release, and subcellular injury. Notably, the most frequent mechanism was oxidative stress, which often initiated downstream inflammatory and apoptotic signaling. By linking these toxicity pathways with particular nanoparticle characteristics, our review presents necessary guidelines for safer, more biocompatible nanodrug formulation design. This extensive framework acknowledges the imperative necessity for mechanistic toxicity assessment in nanopharmaceutical design and underscores the strength of AI tools in driving systematic toxicology studies. Nanotoxicology ; Cytotoxicity ; Oxidative stress ; Mechanism (biology) ; Nanotechnology ; Chemistry ; Computational biology ; Biology ; Materials science ; Nanoparticle ; Biochemistry ; In vitro Nanoparticles: synthesis and applications ; Nanoparticle-Based Drug Delivery ; Graphene and Nanomaterials Applications