jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Kamal Awad | H. N. K. AL-Salman | Mazin A. A. Najm
Source: Anaesthesia Pain & Intensive Care (article, 2025-09-19)
Field: Chemistry — Organic Chemistry

Synthesis and CDK2 inhibition profiling of novel pyrazolyl-thiourea derivatives as potential anti-inflammatory agents Background &amp; objective: Cyclin-dependent kinases (CDKs), particularly CDK2, are essential regulators of cell cycle progression and have recently been implicated in inflammation and immune modulation. Inhibitors like Rescovitine promote neutrophil apoptosis, reduce cytokine release, and show anti-inflammatory. However, its short half-life and off-target effects limit its clinical utility. To synthesize and evaluate five novel thiourea derivatives of N-((4-cyano-1H-pyrazol-5-yl) carbamothioyl) benzamide that not only structurally resemble Rescovitine but also exhibit enhanced biological activity—particularly in inflammation control—through potent and selective inhibition of CDK2. This study aims to identify compounds with superior anti-inflammatory efficacy by targeting CDK2, a key regulator of neutrophil apoptosis and inflammatory resolution, while also offering improved pharmacokinetic properties. Methodology: The derivatives VIa–VIe were synthesized through a multi-step reaction sequence, and their CDK2 inhibitory activity was evaluated in vitro using the MTT assay on human cell lines. The IC₅₀ values were determined for each compound. Results: All compounds showed varying levels of CDK2 inhibition. VIa and VIe demonstrated the highest inhibitory activity with IC₅₀ values of 1.28 µM and 0.94 µM, respectively, comparable to Rescovitine (0.60 µM). VId and VId had moderate effects, while VIb was the least active. Fluorine—substitution in VIe enhanced activity, suggesting a key role of electronic substituents in CDK2 binding. Conclusion: VIa and VIe are biologically promising anti-inflammatory candidates, and their ability to inhibit CDK2 could make them useful in treating inflammatory and proliferative diseases, where CDK2 plays a critical pathological role. Further preclinical studies could confirm their therapeutic value. Abbreviations: CDK: Cyclin-dependent kinase, CDKI: CDK inhibitor, IL-10: Interleukin-10, MTT: 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide, TGF-β: Transforming growth factor beta, TLC: thin layer chromatography, C NMR: Computational nuclear magnetic resonance Keywords: Anti-inflammatory agents; CDK2 inhibition; Inflammation; Kinase inhibitors; Rescovitine; Thiourea derivatives Citation: Awad KT, AL-Salman HN, Najm MAA. Synthesis and CDK2 inhibition profiling of novel pyrazolyl-thiourea derivatives as potential anti-inflammatory agents. Anaesth. pain intensive care 2025;29(6):594-599; DOI: 10.35975/apic.v29i6.2855 Received: July 31, 2025; Revised: August 05, 2024; Accepted: August 05, 2025 Cyclin-dependent kinase 2 ; Apoptosis ; Kinase ; Inflammation ; Regulator ; Cyclin-dependent kinase ; Cell growth ; Cell cycle ; Benzamide Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Matthew G. Robb | Hanna L. B. Boström
Source: Dalton Transactions (article, 2025-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Relating structure, composition, and spin crossover properties in Hofmann complexes Spin crossover (SCO) is attractive for applications within <i>e.g.</i> sensing or solid-state cooling, but controlling the properties is extremely challenging. Hofmann complexes, with formula FeL<sub><i>x</i></sub>M(CN)<sub>4</sub>·G (L = organic ligand, G = guest) are archetypical SCO-active coordination polymers, associated with strong cooperativity and large guest sensitivity. This manuscript presents a metastudy of over 300 Hofmann complexes, analysing crystal structures with symmetry-mode analysis with the aim of clarifying the link between structure, composition, and SCO behaviour. The distortion landscape is dominated by shifts of the inorganic layers and tilts perpendicular to the stacking direction. The transition temperatures are typically maximised for 3D Hofmann complexes with M = Pd or Pt and few (or no) symmetry-lowering structural distortions. Our results are relevant for the rational design of spin-crossover active materials with a wealth of applications. Spin crossover ; Composition (language) ; Crossover ; Spin (aerodynamics) ; Chemistry ; Crystallography ; Materials science ; Chemical physics ; Physics ; Thermodynamics ; Computer science ; Philosophy Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Organic and Molecular Conductors Research
Authors: P. D. Grigoriev | S. I. Pesotskiǐ | R. B. Lyubovskiǐ | С.А. Торунова | D. S. Lyubshin | Vladimir N. Zverev
Source: ArXiv.org (preprint, 2025-12-15)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Giant hysteretic magnetoresistance accompanying the Mott transition and spin-glass state in organic metal The giant magnetoresistance with a huge hysteresis is observed in the organic metal k-(BEDTTTF)2Hg(SCN)2Br at low temperature in a pressure interval around 3 kbar of a width ~1 kbar. The hysteretic magnetoresistance is isotropic with respect to the direction of magnetic field, which excludes the orbital effect of magnetic field as its origin. The observed temperature and magnetic-field dependence of this hysteresis and of its relaxation time indicates the strong influence of spin-glass state on magnetoresistance. Although a quantitative theory of this effect, originating from strong electronic correlations, requires complex numerical calculations, we suggest its explanation and a simple model which qualitatively describes the observed magnetoresistance behavior and shows a strong charge-spin entanglement. The proposed effect suggests a new class of extreme magnetoresistance mechanisms. Magnetoresistance ; Hysteresis ; Giant magnetoresistance ; Relaxation (psychology) ; Magnetic field ; Metal ; Magnetic hysteresis ; Isotropy Organic and Molecular Conductors Research ; Magnetism in coordination complexes ; Organic Electronics and Photovoltaics
Authors: Elisabeta-Irina Geana | Irina Mirela Apetrei | Constantin Apetrei
Source: Chemosensors (article, 2025-11-27)
Field: Chemistry — Organic Chemistry

Detection of Olive Oil Adulteration with Corn Oil Based on the Phenolic Compounds Profile Obtained by UHPLC-MS/MS Unrefined vegetable oils are an important source of bioactive compounds with beneficial effects on health. Therefore, confirming the biological identity of oils is important for ethical and economic reasons. In this study, a method was developed for discriminating vegetable oils based on the phenolic compounds profile obtained by ultrahigh-performance liquid chromatography-mass spectrometry (UHPLC-MS/MS). It was found that extra virgin olive oil has a cinnamic acid content of 2.2 mg/kg (mean value), a much higher value compared to other oils (not detected—0.4 mg/kg), thus being a representative phenolic marker for this oil. From the phenolic compounds profile of different vegetable oils, it can be stated that extra virgin olive oil has a specific phenolic content. However, walnut, sunflower, and corn oils have some similarities regarding the phenolic compounds content (for instance, ellagic acid) and, therefore, these oils can be used as adulterants of extra virgin olive oil. Data analysis, including principal component analysis, hierarchical cluster analysis, and partial least-squares discriminant analysis, demonstrated the discrimination of olive oils from other vegetable oils. Data analysis also allowed the discrimination and classification of olive oil samples adulterated with corn oil when the percentage of adulterant was 1%, with an accuracy of more than 90%. Adulterant ; Olive oil ; Vegetable oil ; Ellagic acid ; Corn oil ; Waxy corn ; Coconut oil ; Polyphenol Edible Oils Quality and Analysis ; Nuts composition and effects ; Essential Oils and Antimicrobial Activity
Authors: Omar Del Tejo Catalá | Javier Perez | Nicolas Garcia | Juan-Carlos Pérez-Cortés | Javier Del Ser
Source: Expert Systems (article, 2025-02-05)
Field: Chemistry — Organic Chemistry

<scp>WoodAD</scp>: A New Dataset and a Comparison of Deep Learning Approaches for Wood Anomaly Detection ABSTRACT Anomaly detection is a crucial task in computer vision, with applications ranging from quality control to security monitoring, among many others. Recent technological advancements have enabled near‐perfect solutions on benchmark datasets like MVTec, raising the need for novel datasets that pose new challenges for this modelling task. This work presents a novel Wood Anomaly Detection (WoodAD) dataset, which includes defects in wooden pieces that result in challenges for the most advanced techniques applied to other established datasets. This article evaluates such challenges posed by WoodAD with one‐class and few‐shot supervised learning approaches. Our experiments herein reveal that EfficientAD, a state‐of‐the‐art method previously excelling on the MVTec dataset, outperforms all other one‐class learning approaches. Nevertheless, there is room for improvement, as EfficientAD achieves a 0.535 pixel/segmentation average precision (AP) over the complete test set. UNet, a well‐known pixel‐level classification architecture, leveraged few‐shot supervised learning to enhance the pixel AP score, achieving 0.862 pixel/segmentation AP over the entire test set. Our WoodAD dataset represents a valuable contribution to the field of anomaly detection, offering complex image textures and challenging defects. Researchers and practitioners are encouraged to leverage this dataset to push the boundaries of anomaly detection and develop more robust and effective solutions for more complex real‐world applications. The WoodAD dataset has been made publicly available in Kaggle ( https://www.kaggle.com/datasets/itiresearch/wood‐anomaly‐detection‐one‐class‐classification ). Computer science ; Anomaly detection ; Deep learning ; Artificial intelligence ; Anomaly (physics) ; Machine learning ; Pattern recognition (psychology) ; Data mining Wood and Agarwood Research ; Industrial Vision Systems and Defect Detection ; Remote Sensing and LiDAR Applications
Authors: Daniel Tang
Source: Preprints.org (preprint, 2025-10-30)
Field: Materials Science — Materials Chemistry

Large Language Model for Automated Scientific Hypothesis and Evidence Analysis The rapid increase in the amount of scientific literature makes it increasingly difficult to find and identify core scientific hypotheses, experimental designs, and the relationship between those hypotheses and designs in order to accelerate knowledge discovery. Manual scans through scientific articles to identify content around scientific hypotheses are inefficient, and although Large Language Models (LLMs) demonstrate potential in processing literature, they have well-known challenges (particularly in specialized scientific domains) associated with precision (i.e. hallucination) and structured reasoning. To address this, we introduce the Prompt-Enhanced LLM for Scientific Hypothesis Analysis (PEL-SHA) framework, which uses elaborate and meaningful multi-stage prompt engineering approaches to enable LLMs to automatically find, classify, and reason around scientific hypotheses, supporting evidence and methods through paper abstracts. Our framework consists of a sequential pipeline using Hypotheses Identification, Evidence and Method Classification, and Potential Research Direction Reasoning prompts. To rigorously test PEL-SHA, we introduce SciHypo-500, a new benchmark dataset containing 500 expert-annotated scientific abstracts. We conduct extensive experiments against the best performing LLMs to show that PEL-SHA is consistently superior against all evaluation tasks. Pipeline (software) ; Scientific evidence ; Benchmark (surveying) ; Scientific reasoning ; Scientific literature ; Sociology of scientific knowledge ; Scientific modelling ; Core (optical fiber) Machine Learning in Materials Science ; Topic Modeling ; Explainable Artificial Intelligence (XAI)
Authors: Abuzer Ali | Amena Ali
Source: Indian Journal of Pharmaceutical Education and Research (article, 2025-05-16)
Field: Chemistry — Organic Chemistry

Natural Compounds and Their Small Molecule Derivatives as PI3-Kinase Inhibitors against Cancer Objectives: Earlier findings revealed the importance of different natural compounds and synthetic drugs in the treatment of cancer by targeting Phosphoinositide 3-Kinase (PI3K). In the direction to discover novel PI3K inhibitors, the present study includes the generation of fragment derivatives. Natural compounds and FDA-approved synthetic drugs were selected for screening against PI3K by using different computational methodologies. Materials and Methods: The top ranked compounds dehydroglyasperin D, honokiol and quercetin were taken for generation of derivatives and 30 (out of 300) derivatives were screened with less than 2 synthetic accessibility scores. The ADME property predictions were also performed Results: The top ranked derivatives of honokiol (15_Hono-1) and dehydroglyasperin D (40_Dehydro-2) showed the best binding interactions, with docking scores of -10.09 and -8.61 Kcal/mol, respectively. Further, the PASS prediction coefficient with tumor cell lines and non-tumor cell lines showed the importance of derivatives action against tumor. The pharmacophore modeling determined the important interactive sites with receptors and MMGBSA method was used for rescoring of docking poses. Based on the results, honokiol and dehydroglyasperin D derivatives may become efficient lead compounds as PI3K inhibitors against cancer. Conclusion: The study is based on the screening of potent compounds as PI3K inhibitors. The screened compound showed similar binding interactions as reference ligand. The screened compounds have drug-likeness properties. The study may be beneficial for researchers in the development of natural compounds as PI3K inhibitors for the treatment of cancer. Kinase ; Small molecule ; Cancer ; Natural (archaeology) ; Chemistry ; Combinatorial chemistry ; Cancer research ; Biology ; Biochemistry ; Genetics ; Paleontology Synthesis and biological activity
Authors: Matthias Bönisch
Source: Metals (article, 2025-01-13)
Field: Materials Science — Materials Chemistry

Design and Mechanical Behavior of Martensitic Alloys In the world of materials, few phenomena are as intriguing and simultaneously as useful as martensitic phase transformations [...] Martensite ; Materials science ; Diffusionless transformation ; Phase (matter) ; Metallurgy ; Microstructure ; Physics Shape Memory Alloy Transformations ; High Entropy Alloys Studies ; Microstructure and Mechanical Properties of Steels
Authors: Aastha Sharma | Nitish Banga | Rakesh Kumar Marwaha | Balasubramanian Narasimhan
Source: Journal of Applied Pharmaceutical Research (article, 2025-04-30)
Field: Chemistry — Organic Chemistry

Identification of novel potential benzimidazole derivatives by pharmacophore generation, 3D-QSAR, virtual screening, molecular docking and ADME/ TOX analysis against breast cancer as targeted estrogen alpha receptor Background: The estrogen alpha receptor (ERα) is critical in breast carcinogenesis. Although selective estrogen receptor modulators like tamoxifen are clinically used, their adverse effects highlight the need for safer alternatives. The study uses computational methods to identify potential ERα inhibitors within a benzimidazole scaffold. Methodology: This study employed computational approaches, including pharmacophore generation, 3D-QSAR, virtual screening, molecular docking, and in silico ADME/Tox analysis. The best pharmacophore model (DDRRR_1) identified two hydrogen donors and three aromatic rings as critical features. Moreover, a rigorous external validation was used on decoy databases with optimized metrics (ROC, BEDROC, AUROC). A subsequent atom-based 3D-QSAR model with a high correlation coefficient (R² = 0.9), cross-validated coefficient (Q² = 0.8), and Fisher ratio (F = 80.1) was developed. Benzimidazole scaffolds from PubChem were screened, followed by docking against ERα (PDB ID: 3ERT) and ADMET profiling. Results and Discussion: The pharmacophore model validated the importance of the identified features. The 3D-QSAR model effectively screened benzimidazole scaffolds, with five component PLS factors, supporting the pharmacophore findings. This model effectively screened benzimidazole scaffolds obtained from the PubChem database, followed by molecular docking against the targeted protein ERα (PDB ID: 3ERT) and identified five promising compounds. ADME/Tox profiling revealed PubChem ID 3074802 (2-[2-(1H-indol-3-yl) ethyl]1H-benzimidazole) has favourable pharmacokinetics and a low toxicity profile. Conclusion: These findings indicate that PubChem ID 3074802 is a promising candidate for further therapeutic drug development in breast cancer treatment. It demonstrates the highest binding affinity (-9.842 kcal/mol) compared to the standard drug Tamoxifen (-5.357 kcal/mol) and exhibits a favorable ADME/Tox profile. Pharmacophore ; ADME ; Benzimidazole ; Virtual screening ; Estrogen receptor alpha ; Docking (animal) ; Chemistry ; Quantitative structure–activity relationship ; Computational biology ; Breast cancer ; Estrogen receptor ; Pharmacology ; Stereochemistry ; Cancer ; Biology ; Drug ; Medicine ; Genetics ; Organic chemistry Synthesis and biological activity ; Computational Drug Discovery Methods ; Estrogen and related hormone effects
Authors: Anjanabhargavi Kulkarni | R. H. Goudar | Geetabai S Hukkeri
Source: Discover Applied Sciences (article, 2025-11-04)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Hybrid graphene vanadium dioxide 2 MXene metamaterials enable ultra wideband THz absorption for 6G transceivers addressing atmospheric attenuation As sixth-generation (6G) communication systems push into the terahertz (THz) frequency range, challenges like high path loss and atmospheric attenuation hinder performance. Their tunable nature and broad absorption characteristics make them strong candidates for real-world transceiver applications. The realization of sixth-generation (6G) terahertz (THz) communications is impeded by severe free-space path loss and atmospheric attenuation. This study explores material-based absorber designs to mitigate these issues. Advanced THz absorber structures incorporating graphene, vanadium dioxide (VO₂), and MXenes were modelled and simulated. We investigated their absorption properties, tunability, and suitability for dynamic 6G environments. Simulations demonstrated that graphene and VO₂ absorbers and Combining with MXenes achieved peak absorptance of > 90% across 2.06–6.36 THz. VO₂-based designs exceeded 99% absorptance, while hybrid configurations enhanced bandwidth and directivity (up to 17.5 dB) and combining all three up to 92%. Combined VO₂ angular stability up to 40° and polarization independence. VO₂-driven designs exploit conductivity modulation and optimized refractive indices to achieve near-perfect absorptance (> 99%) in 2.414–5.417 THz, coupled with high directivity (17.5 dB) and a narrow beam width (24°). Hybrid architectures synergize these materials, enabling multi-band operation spanning THz to mid-infrared regimes, which establishes a paradigm for adaptive metamaterials, that directly mitigate propagation losses in 6G networks. Terahertz radiation ; Attenuation ; Directivity ; MXenes ; Path loss ; Absorption (acoustics) ; Absorptance ; Bandwidth (computing) ; Metamaterial absorber Metamaterials and Metasurfaces Applications ; Electromagnetic wave absorption materials ; Advanced Antenna and Metasurface Technologies
Authors: Lucia Dadovska | Veronika Paskova | Petr Novák | Jaroslav Hrabák
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2025-05-14)
Field: Chemistry — Spectroscopy

Mass Spectrometric Profiling of Microbial Polysaccharides Using Laser Desorption/Ionization – Time-of-Flight (LDI-TOF) and Liquid Chromatography/Mass Spectrometry (LC/MS): A Novel Method for Structural Fingerprinting and Derivatization ABSTRACT Over the last two decades, matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF MS) has been introduced into the routine diagnostic practice of microbiological laboratories for the rapid taxonomic identification of bacteria and yeasts. However, a method that effectively identifies microbes directly from clinical samples using MALDI-TOF MS has not yet been found. One of the promising targets is microbial polysaccharides, which are abundant structures in bacterial and fungal cells. Their rapid and inexpensive analysis, however, is complicated. This study focused on detecting microbial polysaccharides, such as lipopolysaccharides, using MALDI-TOF MS and liquid chromatography-tandem mass spectrometry (LC-MS). We developed a method for fingerprinting polysaccharides by acid hydrolysis and enzymatic digestion. The mono- and oligosaccharides are then derivatized with a newly developed probe (vanillyl pararosaniline, HD ligand), enabling efficient ionization without the use of the MALDI matrix. The esterification of hydroxyl groups by formic acid was also optimized for precise analysis of the saccharides. The method was validated using several saccharides as well as Escherichia coli lipopolysaccharides (O26:B6, O55:B5, and O111:B4). Derivatization using HD ligand also allows the detection of structures containing amines and phosphate groups in positive ion mode. We also optimize the method using crude bacteria ( Escherichia coli , Salmonella enterica , Shigella dysenteriae , Shigella boydii , Shigella flexneri , and Legionella pneumophila ). This approach opens the possibility of directly detecting microbial polysaccharides from clinical specimens. LDI-TOF MS (without a matrix) also allows specific detection of molecules of interest with suppression of the background signal. Scheme 1. Analysis of polysaccharides by mass spectrometry after digestion and derivatization using a self-ionizable ligand (HD ligand). Chromatography ; Mass spectrometry ; Derivatization ; Chemistry ; Time-of-flight mass spectrometry ; Time of flight ; Ionization ; Analytical Chemistry (journal) ; Ion ; Organic chemistry Mass Spectrometry Techniques and Applications ; Bacterial Identification and Susceptibility Testing ; Microfluidic and Capillary Electrophoresis Applications