jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: L. N. Chaudhary | Keshab Chaudhary | A. Shahi | Kedar Nath Jaiswal | Dipendra Prasad Kalauni | Se‐Hun Kim | Madhav Prasad Ghimire
Source: AIP Advances (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Machine learning based prediction of specific heat capacity for half-Heusler compounds Half-Heusler alloys are among the most emerging families due to their different properties in topological insulators, superconductors, and magnetic behavior, which are directly applicable to developing low-cost and high-power spintronics devices. This study investigates the predictive performance of a stacked model for estimating the lattice parameters and specific heat capacity of 438 half-Heusler alloys with 28 columns in different properties. The stacked model, which incorporates gradient boosting and random forest as baseline models, was meticulously tuned for parameter optimization. Our calculated results demonstrate the robustness of our model, as evidenced by the high R-squared scores that indicate remarkable accuracy and consistency in predicting lattice parameters and specific heat capacity. The model also shows strong correlation coefficients, underscoring its reliability and precision. Comparative analysis reveals the superiority of the stacked model over alternative approaches, positioning it as the preferred model for both properties. This research highlights the stacked model’s efficacy in material property prediction, offering valuable insights for materials science research and development at a very low cost. Heat capacity ; Materials science ; Computer science ; Artificial intelligence ; Machine learning ; Physics ; Thermodynamics Machine Learning in Materials Science ; Advanced Thermoelectric Materials and Devices ; Heusler alloys: electronic and magnetic properties
Authors: Tieze van den Elsen | Kevin Neumann
Source: Journal of Materials Chemistry B (review, 2025-01-01)
Field: Chemistry — Organic Chemistry

From simple delivery to multimodal systems: the critical role of macromolecular platforms in bioorthogonal drug synthesis Targeted drug delivery strategies have emerged as promising solutions to overcome traditional challenges such as poor bioavailability and side effects associated with conventional drug delivery methods. Among these strategies, the use of prodrugs offers a viable approach by leveraging enzymatic or controlled chemical transformations <i>in vivo</i> to enhance drug efficacy and specificity. The advent of bioorthogonal chemistry has revolutionized prodrug activation, providing a multitude of activation strategies beyond conventional methods. This review explores the integration of bioorthogonal chemistry, particularly transition metal catalysis, into prodrug activation strategies, with a focus on the use of macromolecular scaffolds as platforms to enable and localize these chemistries in biological environments. Specifically, this review focuses on the growing field of <i>in situ</i> bond-forming synthesis mediated by transition metal catalysts, often enabled by the use of macromolecular platforms. By forming carbon-carbon or carbon-heteroatom bonds intra- or intermolecularly, this approach offers advantages over traditional uncaging strategies through the absence of the pharmacoactive motif in the prodrug. We emphasize the central role of macromolecular platforms in integrating bioorthogonal chemistries into multimodal systems that enable targeting strategies and stimuli-responsive behavior, both crucial for achieving site-specific activation and minimizing off-target effects. We conclude that the future of this field lies with the development of retrosynthetic prodrug design, and the use and development of multimodular macromolecular platforms to host and enable new bioorthogonal transition metal catalysis. Bioorthogonal chemistry ; Drug delivery ; Bioavailability ; Drug ; Nanotechnology ; Targeted drug delivery ; Simple (philosophy) ; Computer science ; Risk analysis (engineering) ; Biochemical engineering ; Materials science ; Combinatorial chemistry ; Pharmacology ; Chemistry ; Medicine ; Engineering ; Click chemistry Click Chemistry and Applications ; Chemical Synthesis and Analysis ; Advanced biosensing and bioanalysis techniques
Authors: Ewa Napiórkowska | Łukasz Szeleszczuk
Source: Journal of Computer-Aided Molecular Design (article, 2025-11-04)
Field: Chemistry — Organic Chemistry

Conformational landscape of β-cyclodextrin: a computational resource for host–guest modeling in supramolecular systems β-Cyclodextrin (β-CD) is a widely used host molecule in supramolecular chemistry, pharmaceutical formulations, and chiral recognition. However, its conformational flexibility, critical to the thermodynamics and geometry of its inclusion complexes, is often underrepresented in computational modeling. In this study, we present a large-scale conformational analysis of β-CD to support accurate modeling of its inclusion complexes. A total of 437 β-CD conformations were extracted from 293 Cambridge Structural Database entries and optimized using B3LYP-D3/6-31G(d,p) both in vacuo and with an implicit water PCM model. Hierarchical clustering of Gibbs free energies revealed 18 major conformational clusters (in vacuo) and 17 (PCM) spanning approximately 40 kcal/mol. Simulated annealing and quench dynamics from the most and least stable geometries yielded low-energy conformers, four of which converged to a new global minimum approximately 9 kcal/mol below any experimental structure. A moderate correlation (Spearman r ≈ 0.60) between vacuum and solvated Gibbs free energy values indicates solvent-dependent reordering. Guest molecule descriptors were also analyzed to explore host-guest structural correlations. Cartesian coordinates for 19 representative β-CD conformers are provided as a ready-to-use resource for molecular modeling, ensemble docking and free energy studies. These findings highlight the importance of conformational selection in accurately modeling β-CD inclusion complexes and may enhance binding affinity predictions, with direct application in drug delivery and chiral recognition. Supramolecular chemistry ; Conformational isomerism ; Conformational ensembles ; Molecular dynamics ; Gibbs free energy ; Molecule ; Energy landscape ; Docking (animal) ; Cartesian coordinate system Supramolecular Chemistry and Complexes ; Drug Solubulity and Delivery Systems ; Crystallography and molecular interactions
Authors: Omprakash B. Pawar | Anil P. Marale | Deekshaputra R. Birhade | Rahul D. Jawarkar | Avinash G. Ulhe | Gajanan D. Rawate | Nagesh R. Nahate | Shashikant A. Ikhe | D. A. Pund | G. N. Chaudhari | Vivek T. Humne
Source: Discover Chemistry. (article, 2025-06-15)
Field: Chemistry — Organic Chemistry

Design and synthesis of pyridazinone hybrid in PEG-400 as COX-1/COX-2 inhibitor and their antioxidant study The cyclooxygenase 1 and 2 (COX-1 and COX-2) are the key enzymes that are responsible for the conversion of arachidonic acid to prostaglandins. Meanwhile, nonsteroidal anti-inflammatory drugs (NSAIDs) are considered as a double-edged weapon to inhibit COX-1 can lead to gastrointestinal side effects and kidney damage, whereas selective COX-2 inhibition provides anti-inflammatory effects without gastrointestinal toxicity. In this report, we described the modular synthesis of substituted pyridazin-3(2H)-ones in polyethylene glycol-400, as a green solvent. The products were isolated without the use of column chromatography, which makes this process elegant and efficient. The compounds 2e and 2 l show the top-tier selective index for cyclooxygenase, in comparable with celecoxib as a standard. Besides, the antioxidant activity of the synthesized compounds has also been tested. The binding mode of 2 h was evaluated through in silico molecular docking, while ADME assessment studies predicted the drug-like characteristics of the synthesised compounds (2a-p). The newly developed protocol and synthesized compounds may serve as a structural guide for designing and development of cyclooxygenase inhibitors. Antioxidant ; COX-2 inhibitor ; PEG ratio ; Chemistry ; Pharmacology ; Medicine ; Biochemistry ; Enzyme ; Business Synthesis and biological activity ; Computational Drug Discovery Methods ; Multicomponent Synthesis of Heterocycles
Authors: Duyen H. H. Nguyen | Hassan El-Ramady | Gréta Törős | Arjun Muthu | Tamer Elsakhawy | Neama Abdalla | Walaa Alibrahem | Nihad Kharrat Heluand | József Prokisch
Source: Foods (review, 2025-08-26)
Field: Materials Science — Materials Chemistry

Food-Derived Carbon Dots: Formation, Detection, and Impact on Gut Microbiota Food-derived carbon dots (F-CDs) are a novel class of carbon-based nanomaterials unintentionally generated during common thermal food processing techniques, such as baking, roasting, frying, and caramelization. These nanostructures exhibit unique optical and chemical properties, including photoluminescence, high aqueous solubility, and tunable surface functionality, making them increasingly relevant to both food science and biomedical research. Recent studies have highlighted their ability to interact with biological systems, particularly the gut microbiota, a critical determinant of host metabolism, immunity, and overall health. This review critically summarizes the current understanding of F-CDs, including their mechanisms of formation, analytical detection methods, and physicochemical properties. It explores their biological fate in the gastrointestinal tract, encompassing absorption, distribution, metabolism, and excretion, with a focus on their stability and cellular uptake. Special attention is given to the interaction between F-CDs and the gut microbiota, where evidence suggests both beneficial (e.g., anti-inflammatory, antioxidant) and detrimental (e.g., dysbiosis, inflammatory signaling) effects, depending on the CD type, dose, and exposure context. Additionally, this review addresses toxicological concerns, highlighting gaps in long-term safety data, standardized detection methods, and regulatory oversight. The dual role of F-CDs-as potential modulators of the microbiota and as emerging dietary nanomaterials with uncharted risks-underscores the need for further interdisciplinary research. Future efforts should aim to refine detection protocols, assess chronic exposure outcomes, and clarify structure-function relationships to enable the safe and responsible application of these nanomaterials in food and health contexts. Gut flora ; Carbon fibers ; Food science ; Biology ; Microbiology ; Chemistry ; Materials science ; Immunology Carbon and Quantum Dots Applications ; Heavy Metal Exposure and Toxicity ; Mercury impact and mitigation studies
Authors: Ivanka Pencheva | Lily Peikova | Dobrina Tsvetkova
Source: Pharmacia (article, 2025-08-25)
Field: Chemistry — Organic Chemistry

Pharmacological applications of azomethine derivatives in the therapy of different diseases Compounds with an azomethine structure belong to different chemical classes—they are hydrazones, phenylhydrazones, semicarbazones, thiosemicarbazones, and oximes. Interest in these compounds has been particularly high recently due to the fact that they exhibit a number of biological activities. The presence of an azomethine group has been found to be responsible for the anticancer, antibacterial, antiviral, anti-COVID-19, antifungal, antimalarial, anthelmintic, anti-inflammatory, antioxidant, anti-Alzheimer, antidiabetic, antiarthritic, antidepressant, and antiepileptic pharmacological activities. The fragment of the azomethine group is contained in the chemical structure of a large number of drugs with applications in the treatment of various pathologies. Drugs—azomethine derivatives with the following pharmacological effects—are used in therapy: antitumor: mitoguazone, triapine, zorubicin; antiinfective: nitrofurazone, nitrofurantoin, nifurzide, nifuroxazide, nifuratel; antiviral: metisazone; antiarrhythmic: azimilide; acetylcholinesterase reactivators: pralidoxime, obidoxime, rimedoxime, methoxime; muscle relaxants: dantrolene, azumolene; antiplatelet: carbazochrome; antimigraine: iprazochrome; antidepressants: fluvoxamine; antimicrobial oxime-based cephalosporins—2 nd generation: cefuroxime, cefuzonam, cefteram; 3 rd generation: cefdinir, cefdaloxime, cefixime, ceftizoxime, cefetamet, cefpodoxime, cefotaxime, cefditoren, cefodizime, ceftiofur, cefteram, cefmenoxime, ceftriaxone, ceftiolene, ceftazidime; 4 th generation: cefepime, cefpirome, cefozoprame; 5 th generation: ceftobiprole, ceftaroline, cefiderocol. This article reviews in detail compounds containing Schiff bases and their derivatives, including drugs with an azomethine structure, as well as their biological properties and applications. Medicine ; Pharmacology Synthesis and biological activity ; Pharmacological Effects of Natural Compounds ; Chemical synthesis and pharmacological studies
Authors: Amirhossein Javdani | Juna Bae | Gleb Ivanushkin | Michiel Dusselier
Source: Materials Horizons (review, 2025-01-01)
Field: Chemistry — Inorganic Chemistry

Dual organic structure-directing agents in zeolite synthesis: cooperation or competition? Organic structure-directing agents (OSDAs) play a vital role in the structural arrangement and compositional diversity of zeolites. The synthesis procedure and properties of zeolites can be improved through the "dual-OSDA" approach, which involves cooperation and/or competition of different OSDAs in the synthesis media. Two OSDAs achieving results that neither of the OSDAs can deliver on its own is referred to as the "cooperative OSDA" approach. In this manner, one can enhance zeolite properties by stabilizing different parts of the framework and altering the synthesis outcome, such as acidity and/or Al distribution. However, cooperation can easily be disrupted, and one of the challenges in dual-OSDA zeolite synthesis is determining the conditions under which OSDA molecules can function in harmony to affect zeolite properties and control phase selection. On the other hand, competition does not always result in negative outcomes (<i>e.g.</i>, intergrowth materials). In this review, we discussed the importance of cooperative dual-OSDA synthesis in certain cases, explained the outcomes of this approach, and described the different behaviors key to cooperative systems. Zeolite ; Competition (biology) ; Dual (grammatical number) ; Selectivity ; Business ; Phase (matter) ; Nanotechnology ; Topology (electrical circuits) ; Materials science ; Chemistry ; Catalysis ; Engineering ; Organic chemistry ; Biology ; Ecology Zeolite Catalysis and Synthesis ; Mesoporous Materials and Catalysis ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Angye D. Caro-Cabarcas | Esmeralda Alcón | María Salomé Mariotti-Cellis | Franco Pedreschi | Francisco J. Hidalgo | Rosario Zamora
Source: Food Chemistry (article, 2025-03-30)
Field: Chemistry — Organic Chemistry

Inhibition of the formation of 2-amino-1-methyl-6-phenylimidazo[4,5-b]pyridine (PhIP) and 2-amino-3,8-dimethyl-3H-imidazo[4,5-f]quinoxaline (MeIQx) by phenolics in model systems and beef patties The comparative inhibition of the formation of 2-amino-1-methyl-6-phenylimidazo[4,5-b]pyridine (PhIP) and 2-amino-3,8-dimethyl-3H-imidazo[4,5-f]quinoxaline (MeIQx) by phenolics in both model systems and beef patties was studied to better understand the protective role of these compounds. Model systems were selected to produce PhIP and MeIQx by carbonyl-amine reactions. Obtained results showed that their formation was inhibited up to 100 % by assayed phenolics. Among simple phenolics, m-diphenols were usually more effective than o-diphenols, and MeIQx was better inhibited than PhIP because m-diphenols both produce the Strecker degradation of amino acids to a lower extent than o-diphenols, and trap acrolein (responsible for MeIQx formation) better than phenylacetaldehyde (responsible for PhIP formation). When complex phenolics were assayed, other groups also contributed to the observed protective function. However, relative inhibitions of both compounds in model systems and beef patties were correlated, therefore suggesting that the formation of PhIP and MeIQx also occurs in beef patties by carbonyl-amine reactions. Quinoxaline ; Chemistry ; Pyridine ; Medicinal chemistry ; Organic chemistry ; Stereochemistry Synthesis and Biological Evaluation ; Synthesis and Reactions of Organic Compounds ; Synthesis and biological activity
Authors: Siham Bouaouz | Miriam Chávez | Cornelia E. Peña‐González | Daniel Rojas | Alberto Escarpa | Paula Ortega | F. Javier de la Mata
Source: Bioinorganic Chemistry and Applications (article, 2025-01-01)
Field: Materials Science — Biomaterials

Enhancing Polyphenol Delivery and Efficacy Using Functionalized Gold Nanoparticles: Antioxidant and Antibacterial Properties Research into the use of nanoparticles to enhance the delivery and efficacy of polyphenols is a topic of growing interest in the fields of nanotechnology, pharmacology and food science. Nanoparticles, due to their small size and high surface area, can improve the stability, solubility and bioavailability of polyphenols. Combining polyphenols with other bioactive compounds within nanoparticles can create synergistic effects, enhancing their overall therapeutic potential. In this work, we present a new polyethylene glycol (PEG) capping ligand modified with caffeic acid (CA), HS-PEG-CA and two types of gold nanoparticles: (i) coated with a PEG-thiol derivative functionalized with CA (HS-PEG-CA) (homofuncionalized NP) and (ii) HS-PEG-CA cationic carbosilane dendrons with antibacterial properties (heterofuncionalized NP). The antioxidant capacity of the CA, in three systems, has been studied by different techniques such as FRAP, DDPH and cyclic voltammetry, demonstrating that it is preserved when it is supported on the NP and increases when it is part of the PEG ligand. In addition, heterofuntionalized NP showed activity against <i>S. aureus</i> and HS-PEG2K-CA ligand can effectively anchor to gold substrates. Chemistry ; Polyethylene glycol ; PEG ratio ; Polyphenol ; Nanoparticle ; Bioavailability ; Colloidal gold ; Combinatorial chemistry ; Drug delivery ; Ligand (biochemistry) ; Caffeic acid ; Antioxidant ; Nanotechnology ; Organic chemistry ; Biochemistry ; Pharmacology ; Materials science Nanocomposite Films for Food Packaging ; Electrochemical sensors and biosensors ; Nanoparticles: synthesis and applications
Authors: Anna Marlés‐Torres | Sergio Bessa‐Jambrina | Cristóbal Galán‐Rodríguez
Source: Biomedical Chromatography (article, 2025-02-07)
Field: Chemistry — Spectroscopy

Ultra‐High‐Performance Liquid Chromatography Combined With Mass Spectrometry Detection Analytical Method for the Determination of <i>N</i>‐Nitrosoduloxetine in Duloxetine HCl In the present study, one simple, fast, feasible, and sensitive ultra-high-performance liquid chromatography combined with mass spectrometry detection method, using electrospray ionization, is proposed. This method was developed and validated for the determination of N-nitrosoduloxetine content in Duloxetine HCl active pharmaceutical ingredient in 11 min employing a simple preparation method for both reference and sample solutions. The proposed method was validated as per regulatory guidelines. Acquity HSS T3 (3.0 × 100 mm, 1.8 μm) column and formic acid 0.1% in water combined with acetonitrile were used for chromatographic separation. The limit of detection and the limit of quantification-reporting threshold-were found to be 0.7 and 70 ppb, respectively. The trueness and precision of the method have been demonstrated in the working range, giving values of recovery within the range of 100%-110%, and the regression coefficients (R) were found to be in the range of 0.9990-0.9991. This method could be used for controlling N-nitrosoduloxetine content in duloxetine HCl drug substance batches manufactured at Moehs group. Chemistry ; Chromatography ; Mass spectrometry ; Duloxetine ; Liquid chromatography–mass spectrometry Mass Spectrometry Techniques and Applications ; Analytical Chemistry and Chromatography ; Pharmacological Effects and Assays
Authors: Man Wang | Hongying Liu | Wei Zhao | Hua-fen Wang | Yuwei Zhuang | Jie Yang | Zhaohui Liu | Jingchuan Zhu | Si‐Chong Chen | Jinghui Cheng
Source: Biomolecules (article, 2025-07-24)
Field: Materials Science — Polymers and Plastics

Design and Characterization of Curcumin-Modified Polyurethane Material with Good Mechanical, Shape-Memory, pH-Responsive, and Biocompatible Properties In the context of critical challenges in curcumin-modified polyurethane synthesis-including limited curcumin bioavailability and suboptimal biodegradability/biocompatibility-a novel polyurethane material (Cur-PU) with good mechanical, shape memory, pH-responsive, and biocompatibility was synthesized via a one-pot, two-step synthetic protocol in which HO-PCL-OH served as the soft segment and curcumin was employed as the chain extender. The experimental results demonstrate that with the increase in Cur units, the crystallinity of the Cur-PU material decreases from 32.6% to 5.3% and that the intensities of the diffraction peaks at 2θ = 21.36°, 21.97°, and 23.72° in the XRD pattern gradually diminish. Concomitantly, tensile strength decreased from 35.5 MPa to 19.3 MPa, and Shore A hardness declined from 88 HA to 65 HA. These observations indicate that the sterically hindered benzene ring structure of Cur imposes restrictions on HO-PCL-OH crystallization, leading to lower crystallinity and retarded crystallization kinetics in Cur-PU. As a consequence, the material's tensile strength and hardness are diminished. Except for the Cur-PU-3 sample, all other variants exhibited exceptional shape-memory functionality, with R<sub>f</sub> and R<sub>r</sub> exceeding 95%, as determined by three-point bending method. Analogous to pure curcumin solutions, Cur-PU solutions demonstrated pH-responsive chromatic transitions: upon addition of hydroxide ion (OH<sup>-</sup>) solutions at increasing concentrations, the solutions shifted from yellow-green to dark green and finally to orange-yellow, enabling sensitive pH detection across alkaline gradients. Hydrolytic degradation studies conducted over 15 weeks in air, UPW, and pH 6.0/8.0 phosphate buffer solutions revealed mass loss <2% for Cur-PU films. Surface morphological analysis showed progressive etching with the formation of micro-to-nano-scale pores, indicative of a surface-erosion degradation mechanism consistent with pure PCL. Biocompatibility assessments via L929 mouse fibroblast co-culture experiments demonstrated ≥90% cell viability after 72 h, while relative red blood cell hemolysis rates remained below 5%. Collectively, these findings establish Cur-PU as a biocompatible material with tunable mechanical properties, and pH responsiveness, underscoring its translational potential for biomedical applications such as drug delivery systems and tissue engineering scaffolds. Crystallinity ; Biocompatibility ; Materials science ; Ultimate tensile strength ; Polyurethane ; Curcumin ; Chemical engineering ; Crystallization ; Nuclear chemistry ; Compressive strength ; Composite material ; Chemistry Polymer composites and self-healing ; Curcumin's Biomedical Applications ; Electrospun Nanofibers in Biomedical Applications