jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Samuel Takvor-Mena | Andrea Barrios-Gumiel | Carlos Rescalvo-Casas | Felipe Pérez-García | Matilde Alique | R. Gomez Ramirez | Juan Soliveri | Irene Heredero-Bermejo | R. PÉREZ-TANOIRA | Javier Sánchez-Nieves | R. Gomez
Source: Journal of Industrial and Engineering Chemistry (article, 2026-01-01)
Field: Materials Science — Polymers and Plastics

Nucleic acid interaction with magnetic nanoparticles modified with carbosilane Dendrimers: From water purification to virus detection • Dendrimers are attractive ligands to modify magnetic nanoparticles (MNPs) • MNPs with cationic dendrimers show a very strong interaction with nucleic acids. • MNPs with anionic dendrimers show a very weak interaction with nucleic acids. • Cationic MNPs can be useful as carriers of purifying systems. • Anionic MNPs can be useful for microorganism identification. Nucleic acids (NAs) identification is key for diagnosis, but also are contaminants in processes where the highest quality of water is required. In both cases, NAs must be removed from the medium containing them. Magnetic nanoparticles (MNPs) are applied in diagnosis and purification due to the ease of withdrawal by applying an external magnetic field. The covering of MNPs with adequate ligands improves their activity and selectivity. Herein, we report the modification of MNPs with multivalent dendritic carbosilane (CBS) systems, dendrimers and dendrons of different generation, containing a variety of functionalities (carboxylate, ammonium and guanidinium). The effects of dendritic topology, generation, and functional groups on the interaction between the MNPs and NAs were investigated. The results highlight the importance of selecting a combination of these factors to enhance the interaction between the MNPs and the NAs, according to the application. Also, competition tests with a protein, such as bovine serum albumin (BSA), have been carried out to determine the selectivity of the MNPs towards NAs. Finally, an assay in clinical samples to evaluate infection by COVID were done. These findings provide valuable insights for designing MNPs for efficient NAs capture and release with potential applications in diagnosis and water purification. Dendrimer ; Nucleic acid ; Magnetic nanoparticles ; Cationic polymerization ; Bovine serum albumin ; Aptamer Dendrimers and Hyperbranched Polymers ; Advanced biosensing and bioanalysis techniques ; Nanoparticle-Based Drug Delivery
Authors: Sajjad Ali | Mostafa E. Salem | Ahmed Z. Ibrahim | Mostafa A. A. Mahmoud | Mohamed Abdel-Megid | Belal H. M. Hussein
Source: RSC Advances (article, 2026-01-01)
Field: Chemistry — Spectroscopy

Novel thiosemicarbazone UV-vis chemosensor for dual pH-orthogonal detection of Fe <sup>3+</sup> and Ag <sup>+</sup> The selective and sensitive detection of transition and coinage metal ions remains a formidable challenge in environmental and biomedical analysis. We introduce 2-(2-(allyloxy)benzoyl)-<i>N</i>-ethylhydrazine-1-carbothioamide (S3), a novel thiosemicarbazone-based soft-donor ligand, as a dual-mode UV-Vis chemosensor that discriminates between Fe<sup>3+</sup> and Ag<sup>+</sup> under pH control. The chemical structure of the newly synthesized ligand S3 was confirmed by elemental analysis, FT-IR, UV-Vis, and NMR spectroscopy. Upon titration with Fe<sup>3+</sup> in NH<sub>4</sub>Cl/NH<sub>3</sub> buffer (pH 10), a broad ligand-to-metal charge-transfer envelope develops across 450-650 nm with a bathochromic shift of <i>λ</i> <sub>max</sub> from ∼540 to ∼620 nm. Hill analysis (<i>n</i> = 1.16, <i>K</i> <sub>a</sub> = (2.1 ± 0.3) × 10<sup>3</sup> M<sup>-1</sup>) confirms predominantly 1 : 1 (L : M) binding with slight positive cooperativity. The sensor exhibits excellent linearity (<i>R</i> <sup>2</sup> = 0.9997) in the low-ppm range, with a limit of detection (LOD) of 0.12 ppm and limit of quantification (LOQ) of 0.35 ppm. In contrast, under acidic conditions (acetate buffer, pH 4), Ag<sup>+</sup> addition triggers a sharp new charge-transfer band at ∼400 nm. The sigmoidal response reflects stronger cooperativity (Hill coefficient <i>n</i> = 2.35), consistent with 1 : 1 binding, enabling quantification over 0.2-12 ppm with a LOD/LOQ of 0.07/0.23 ppm. <i>In situ</i> solution adducts give clean CT-dominated spectra without resolved d → d transitions. S3 thus serves as a versatile, high-performance, pH-orthogonal probe for Fe<sup>3+</sup> (alkaline) and Ag<sup>+</sup> (acidic), rivaling or exceeding recent thiosemicarbazone sensors. Overall, S3 stands out as a versatile, pH-switchable optical probe that achieves selective, high-sensitivity detection of Fe<sup>3+</sup> in alkaline media and Ag<sup>+</sup> in acidic media, performance that matches or surpasses recently reported thiosemicarbazone-based sensors. Bathochromic shift ; Detection limit ; Titration ; Semicarbazone ; Ligand (biochemistry) ; Analytical Chemistry (journal) ; Metal ions in aqueous solution ; Hexamethylenetetramine Molecular Sensors and Ion Detection ; Metal complexes synthesis and properties ; Advanced Nanomaterials in Catalysis
Authors: Monika Fedko | Aleksander Siger | Dominik Kmiecik
Source: Applied Sciences (article, 2026-02-04)
Field: Chemistry — Organic Chemistry

Improvement of Refined Rapeseed Oil Thermal Resistance by Native Antioxidants Present in Rapeseed, Coriander, and Apricot Cold-Pressed Oils The research aimed to evaluate the effect of high monounsaturated cold-pressed oil addition on the inhibition of refined rapeseed oil degradation during heating at frying temperature. Cold-pressed rapeseed, coriander seed, and apricot kernel oils were added in amounts of 5 and 25%. Refined rapeseed oil without additives and refined rapeseed oil supplemented with tert-butylhydroquinone (TBHQ) were negative and positive control samples, respectively. Blends were heated in a thin layer at 170 and 200 °C. Considering the increase in total polar compounds (TPCs) and oxidized triacylglycerol monomer (oxTAG) content, natural additives demonstrated protective properties and were more effective than the TBHQ additive, especially at 200 °C. The lowest increases in TPC and oxTAG were found in AO5% at 170 °C (10.17% and 1.40 mg/g oil, respectively) and in AO25% at 200 °C (5.71% and 47.53 mg/g oil, respectively). The presence of triacylglycerol (TAG) dimers was found only in samples heated at 200 °C, and the lowest was in the sample with 25% coriander oil. It can be concluded that the addition of cold-pressed oils limited the TAG oxidation process. The addition of 25% coriander oil was effective in inhibiting the TAG polymerization process, and it may be a powerful alternative to synthetic antioxidants in improving stabilization of frying oils. Rapeseed ; Control sample ; Degradation (telecommunications) ; Antioxidant ; Vegetable oil Edible Oils Quality and Analysis ; Nuts composition and effects ; Biodiesel Production and Applications
Authors: Xianhui Gong | Yongli Liu | Bin Shen | Ruguo Dong | Yingwei Liu | Jiaqi Yuan | Yue Lu
Source: Crystals (article, 2026-04-04)
Field: Chemistry — Inorganic Chemistry

Geometric Structure Prediction and NH3 Adsorption on Iridium Clusters To investigate the structural characteristics of Irn clusters (n = 9–30) and their interaction with NH3, the CALYPSO structure-prediction method was employed to identify the lowest-energy configurations. The Lennard–Jones potential was then used to compute the binding energy and average binding energy, thereby evaluating size-dependent stability. The results show that Irn clusters evolve from relatively open motifs to compact three-dimensional frameworks as n increases. Meanwhile, the average binding energy increases overall and exhibits several locally stable size regions, indicating a pronounced size effect. Based on slab and cluster models, NH3 adsorption was further examined on the Ir13 cluster as a representative system due to its high structural stability as a “magic-number” cluster. The calculated adsorption energies demonstrate that the Ir13 cluster exhibits substantially stronger adsorption than the bulk Ir surface, with low-coordinated Ir atoms playing a key role in strengthening the interaction and enhancing adsorption activity. Adsorption-configuration analysis indicates that NH3 preferentially binds to active surface sites via the N lone pair. These findings clarify the relationship between structural stability and adsorption performance of Ir clusters and provide theoretical support for Ir-based materials in NH3 catalytic conversion and high-sensitivity gas detection, and offer insights relevant to improving NH3 monitoring in underground coal mine environments. Adsorption ; Cluster (spacecraft) ; Binding energy ; Iridium ; Structural stability ; Stability (learning theory) ; Lone pair ; Density functional theory Metal-Organic Frameworks: Synthesis and Applications ; Ammonia Synthesis and Nitrogen Reduction ; Catalytic Processes in Materials Science
Authors: Boryana Borisova | Marie Laronze-Cochard | Stéphane Gérard
Source: Journal of Chemical Technology and Metallurgy (article, 2026-01-03)
Field: Chemistry — Organic Chemistry

PYRIDAZINONE AS VERSATILE SCAFFOLD IN DRUG DISCOVERY: VIEW ON CURRENT DEVELOPMENT In modern medicinal chemistry, the pyridazinone core has emerged as a „versatile“ and privileged scaffold for the design of new therapeutic agents. Over the past decades, numerous pyridazinone derivatives have exhibited significant biological activities across diverse therapeutic areas including antiviral, antimicrobial, cardiovascular, anti-inflammatory, anticancer, and central nervous system disorders. This review discusses the structural diversity, structure-activity relationships (SAR), and pharmacological relevance of pyridazinone-based molecules. Furthermore, it highlights recent advances in hybrid drug design, where the pyridazinone moiety is combined with another pharmacophore to produce synergistic effect that enhance the biological activities of both components towards more than one target. Such hybridization strategy show the potential of pyridazinone scaffold as valuable templates for the development of multifunctional therapeutic agents. Pharmacophore ; Scaffold ; Drug discovery ; Drug development ; Drug Synthesis and biological activity ; Synthesis and Reactivity of Heterocycles ; Synthesis and Biological Evaluation
Authors: Ying Yang | Jiyixuan Li | Xiang Hu | Yutao Xiu | Miao Zhang | Chao Wang | Linli Luan | Bing Liang | Dongming Xing | T Y Zhang
Source: Frontiers in Bioengineering and Biotechnology (article, 2026-03-04)
Field: Materials Science — Materials Chemistry

Prussian blue-supported platinum nanoparticles as pH-Universal catalase mimics: enabling robust chemiluminescent immunoassay for VEGF in clinical diagnostics The synthesized PB@Pt exhibited high catalase (CAT)-like activity across a broad pH range, including alkaline media. Remarkably, in alkaline conditions, PB@Pt catalyzed the luminol-H<sub>2</sub>O<sub>2</sub> reaction, producing CL signals significantly stronger than those achieved with natural HRP. Leveraging this enhanced performance, the established PB@Pt-based CL immunoassay enabled a wide linear detection range, ultra-low detection limits, high specificity, and excellent stability for VEGF quantification. This work introduces a novel strategy for designing CAT-mimicking nanozyme probes, thereby broadening their utility in CL immunoassays and advancing the clinical translation of nanozyme-based diagnostics for applications such as biomarker screening and point-of-care testing (POCT). Prussian blue ; Chemiluminescence ; Horseradish peroxidase ; Immunoassay ; Catalysis ; Platinum ; Platinum nanoparticles ; Catalase Advanced Nanomaterials in Catalysis ; Nanoplatforms for cancer theranostics ; Nanocluster Synthesis and Applications
Authors: Caiyu Li | Jie Yan | Huanjun Wang | Xueling Li | Haiqiang JIANG | Zhenguo Wang | Zhenhua Tian
Source: Flavour and Fragrance Journal (article, 2026-02-03)
Field: Chemistry — Organic Chemistry

Comparative Metabolic Study of Agarwood From China and Southeast Asia Based on <scp>GC</scp> – <scp>MS</scp> , Chemometrics and Bio‐Activity ABSTRACT Agarwood is a precious aromatic material and is often used in the perfumery industry for its unique scent. Due to the high price and less resources of Chinese agarwood, Southeast Asian varieties are widely circulated. To better understand the differences, 15 batches of agarwood were collected from China and Southeast Asia. The volatile components of agarwood from different habitats were identified by GC–MS and analysed by various chemometrics methods. Nine components were identified as potential markers for geographical discrimination, with significant differences in their relative abundances. These markers include lupeol, costol, (2aS,3aR,5aS,9bR)‐2a,5a,9‐Trimethyl‐2a,4,5,5a,6,7,8,9b‐octahydro‐2H‐naphtho[1,2‐b]oxireno[2,3‐c]furan, 6‐benzyloxy‐3,4‐dihydro‐4,4‐dimethyl‐coumarin, guaiol, 6,7‐dimethoxy‐2‐phenethyl‐4H‐chromen‐4‐one, 6‐methoxy‐2‐phenethyl‐4H‐chromen‐4‐one, longifolenaldehyde, β ‐cyclocostunolide. Bioactivity assessments revealed that the Chinese agarwood extracts exhibited more potent α‐glucosidase inhibitory and antioxidant activities. This enhanced efficacy correlated with a higher relative content of the identified bioactive compounds. Our study delineates the chemical and bioactivity profiles of agarwood, providing a theoretical basis for origin authentication and supporting the further development of Chinese agarwood for potential hypoglycemic and antioxidant applications. Agarwood ; Chemometrics ; Southeast asia ; Incense ; China ; Chemical constituents Wood and Agarwood Research ; Wood Treatment and Properties ; Ginger and Zingiberaceae research
Authors: Zhiheng Ma | Pengju Wu | Xianlong Zhou | Lingchao Cai | Thomas Heine | Yu Jing
Source: Chemical Science (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Non-covalent assembly-enabled selectivity in aqueous microdroplets In microdroplets, various reactions are known to be accelerated. Yet, controlling chemoselectivity within droplets remains largely unexplored. Here, we show that non-covalent self-assembly in sprayed microdroplets enables selective, catalyst-free, ambient-temperature hydrogenation of multifunctional biomass-derived molecules. Using 5-hydroxymethylfurfural as a model system, we reveal that hydrogen bonding between its hydroxyl and aldehyde groups promotes supramolecular assembly, which selectively shields the carbonyl and hydroxyl moieties while exposing the furan ring to reduction. Spectroscopic measurements and density functional theory calculations confirm that this organization governs site-specific reactivity in the absence of external reductants or metal catalysts and amplify the electric field effect. Substrates lacking analogous hydrogen-bonding motifs undergo competing oxidation, underscoring the mechanistic role of molecular recognition. The strategy extends to furfural and furfuryl alcohol, demonstrating tunable product selectivity. These findings establish a general design principle in which confined microenvironments and supramolecular assemblies cooperate to direct chemoselectivity, offering a sustainable approach to selective transformations beyond conventional catalysis. Chemoselectivity ; Selectivity ; Aqueous solution ; Non-covalent interactions ; Aqueous medium Pickering emulsions and particle stabilization ; Innovative Microfluidic and Catalytic Techniques Innovation ; Advanced Polymer Synthesis and Characterization
Authors: Omkar Kolhe | Mukesh Ratnaparkhi
Source: Journal of Drug Delivery and Therapeutics (article, 2026-03-15)
Field: Materials Science — Biomaterials

Innovative Nanocarrier Strategies for Enhanced Docetaxel Delivery in Cancer Therapy Docetaxel (DTX) and several other taxanes are one of the most important class of anticancer chemotherapeutic agent. DTX commercially marketed as Taxotere® has higher clinical significance amongst other taxanes owing it a wide range of clinical applications. Although its broad range of applications and wide commercial use, its clinical use limited due to associated undesired side toxicity. Recent developments in nanotechnology has emerged with novel ways to overcome the limitations of DTX. Numerous nanocarrier system offer enhanced efficacy of DTX by utilizing EPR effect, tumor vascular hyperpermeability, reduced lymphatic drainage and raised interstitial fluid pressure in tumor cells. Furthermore, these systems can be actively transported via targeting over expressed receptors in tumor cells or via targeting tumor endothelium. This review covers a range nanocarrier based formulations of DTX used for in-vitro and in-vivo evaluation for several types of cancer. Although nanoformulations such as polymeric nanoparticles, lipidic nanoparticles or inorganic nanoparticles significantly enhance the solubility, efficacy and bio-distribution of DTX, important obstacles of nanoformulations such as quality control, stability (physico-chemical and physiological), industrial-scale manufacturing and technology, in-vivo fate (metabolism, excretion, and chronic toxicity) still remain a concern. Numerous supporting data and regulatory guidelines should be established regarding these concerns to make DTX nanoformulations applicable widespread clinically. Keywords: Docetaxel; Nanocarriers; EPR effect; Cancer therapeutics; Cancer drug resistance. Nanocarriers ; Docetaxel ; Cancer therapy ; Cancer ; Cancer treatment ; Drug delivery ; Chemotherapeutic drugs Nanoparticle-Based Drug Delivery ; Cancer Treatment and Pharmacology ; Nanoplatforms for cancer theranostics
Authors: Juanita L. Sanchez Rubiano | Peter H. Buttery | Zachary A. Gurard‐Levin | Jacqueline L. Norris-Drouin | Lilyan M. Mather | P. Brian Hardy | Stephen V. Frye | Lindsey I. James
Source: SLAS DISCOVERY (article, 2026-01-30)
Field: Chemistry — Organic Chemistry

Application of a MALDI mass spectrometry assay to identify covalent fragments targeting the methyl-lysine reader protein MPP8 In recent decades, the development of targeted covalent inhibitors (TCIs) has significantly advanced, as evidenced by the increasing number of FDA approved drugs with covalent mechanisms of action. This study focuses on the application of a robust and efficient screening platform to identify covalent fragments that modify the methyl-lysine reader protein M-phase phosphoprotein 8 (MPP8). Using a commercially available covalent fragment library with various electrophile-based warheads, we screened for fragments that covalently label MPP8 using matrix-assisted laser desorption ionization-time of flight (MALDI-TOF) mass spectrometry. Follow-up validation and prioritization studies involving evaluation of the reactivity of hit fragments with glutathione led to the identification of two novel acrylamide-containing fragments that covalently label MPP8 at cysteine 99, which is adjacent to the methyl-lysine binding pocket. These results emphasize the value of efficient screening approaches in discovering novel covalent fragments for challenging targets and demonstrate the potential for developing covalent antagonists targeting MPP8. Covalent bond ; Cysteine ; Covalent binding ; Mass spectrometry ; Matrix-assisted laser desorption/ionization ; Covalent organic framework Click Chemistry and Applications ; Mass Spectrometry Techniques and Applications ; Chemical Synthesis and Analysis
Authors: Naifa Alenazi | Samiah A. Alhabardi | Reem Binsuwaidan | Jawza A. Almutairi | Maha Alsunbul | Saud Suliman Alanazi | Faiyaz Shakeel
Source: Scientific Reports (article, 2026-02-16)
Field: Chemistry — Organic Chemistry

The antibacterial effectiveness of fourth-generation poly-amidoamine dendrimers-loaded with amoxicillin in combating methicillin-resistant Staphylococcus aureus In the community and in healthcare, methicillin-resistant Staphylococcus aureus (MRSA) is a major concern. Numerous infections with significant rates of morbidity and mortality are caused by MRSA strains worldwide. The widespread synthesis of virulence components is what makes MRSA so successful. The increasing resistance of MRSA to conventional antibiotics necessitates urgent exploration of alternative treatment strategies. One promising approach involves the use of fourth-generation poly-amidoamine dendrimers (PAMAM) loaded with amoxicillin, a critical β-lactam antibiotic for treating Gram-positive infections, although its efficacy is hindered by MRSA resistance. This study investigates the application of PAMAM G4 with amoxicillin to address this resistance, thereby optimizing the use of amoxicillin and potentially reducing the time and costs associated with developing new therapeutic agents. The physicochemical characteristics of the formulation were assessed through various in vitro analyses, including zetasizer and transmission electron microscopy, revealing a particle size of 219 nm, a zeta potential of -19 mV, and drug enacpsulation efficiency of 90.31%. The G4-amoxicillin dendrimer exhibited significant antibacterial activity, with a minimum inhibitory concentration of 0.25 mg/ml, as evidenced by growth assays in comparison to blank G4 and amoxicillin alone. Furthermore, the formulated nanoparticles demonstrated a substantial inhibition zone in the Kirby-Bauer Disk Diffusion method and exhibited strong anti-virulence properties, inhibiting 70% of biofilm formation and completely preventing hemolytic activity in MRSA, as shown in hemolysis assays. The formulated nanoparticles showed an effective antibacterial and anti-virulence activity against MRSA. Overall, the study added an evidence for a potential strategy to treat S. aureus and MRSA infection using nanoparticles and a potential reuse of amoxicillin. Staphylococcus aureus ; Amoxicillin ; Antibiotics ; Hemolysis ; Minimum inhibitory concentration ; Antibacterial activity ; Drug ; Drug resistance Antimicrobial agents and applications ; Dendrimers and Hyperbranched Polymers ; Bacteriophages and microbial interactions
Authors: Sherin Abdul | V. Velmurugan
Source: Asian Journal of Chemistry (article, 2026-03-06)
Field: Chemistry — Organic Chemistry

Design, Synthesis and Anticancer Evaluation of Imidazo Pyridine Fused Thiazole Derivatives Breast cancer remains a major global health burden, driving the need for new therapeutic agents with improved efficacy and safety. In this study, a novel library of imidazopyridine-fused thiazole derivatives (4a-j) was rationally designed, synthesised and tested for anticancer efficacy using the MCF-7 breast cancer cell line. The design combined two well-established pharmacophores imidazopyridine and thiazole to enhance cytotoxic potential through synergistic structural features. The synthesis followed a four-step pathway starting from 2-(6-methyl-2-(p-tolyl)imidazopyridin-3-yl) acetonitrile. Base hydrolysis generated acetic acid (1), which was coupled with ethyl 2-aminothiazole-5-carboxylate using TBTU to form intermediate (2). Subsequent hydrolysis yielded acid (3), which underwent EDAC/HOBt-mediated amide coupling with various benzylamines to afford derivatives 4a-j. All the compounds were characterized by IR, 1H and 13C NMR and mass spectrometry. Molecular docking on human Akt kinase (PDB: 7NH5) showed favourable binding across the series. Compound 4f showed the strongest predicted Akt affinity (-10.024 kcal/mol), followed by 4i, 4g and 4d, though all remained weaker than the reference inhibitor borussertib (-12.63 kcal/mol). In vitro MTT assays revealed significant cytotoxicity for compounds 4i, 4e and 4b, with IC50 values of 35.85, 60.84 and 64.69 µM, respectively. Among them, compound 4i emerged as the most promising lead for further optimisation and mechanistic investigation. Thiazole ; Pharmacophore ; Imidazopyridine ; Pyridine ; Amide ; Cytotoxicity ; Hydrolysis ; Benzimidazole ; MTT assay Synthesis and biological activity ; Click Chemistry and Applications ; Synthesis and Reactivity of Heterocycles