jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Rayhane Hammami | Victor Flon | Morgane Sanselme | Julien Legros | Isabelle Chataigner | Laëtitia Chausset-Boissarie
Source: Organic Chemistry Frontiers (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Synthesis of non-symmetric <i>ortho</i> -functionalized azoarenes through arylation of arylazo sulfones A novel protocol for the arylation of arylazo sulfones with organomagnesiums for accessing non-symmetric ortho -functionalized azoarenes has been successfully developed. Protocol (science) ; Sulfone ; Reaction conditions ; Catalysis Chemical Synthesis and Reactions
Authors: Sijin Zuo | Yinqiao Zhang | Xiaona Zhang | Shiyong Qin | Hao Liang | Yiming Ma | Di Yan | Wei Meng | Minghua Zhou
Source: Research Square (preprint, 2025-08-07)
Field: Materials Science — Materials Chemistry

Strain‒Induced Spin Regulation of Stepped Co(111) for Boosting Peracetic Acid Magnetocatalysis Peracetic acid ; Catalysis ; Density functional theory ; Reactivity (psychology) ; Materials science ; Cobalt ; Ferromagnetism ; Nanotechnology ; Chemistry ; Condensed matter physics ; Computational chemistry ; Physics ; Metallurgy Catalytic Processes in Materials Science ; Copper-based nanomaterials and applications ; Nanomaterials for catalytic reactions
Authors: A. E. Bolot’ko | M. A. Shmelev | A. A. Bovkunova | A. A. Sidorov | I. L. Eremenko
Source: Russian Journal of Coordination Chemistry (article, 2025-10-01)
Field: Materials Science — Materials Chemistry

Effect of the Nature of N-Donor Ligands on the Structure of Mixed-Anion Europium Benzoate Pentafluorobenzoate Compounds Abstract The study addresses mixed-anion Eu(III) complexes with benzoic (Bz) and pentafluorobenzoic (Pfb) acid anions and 2,2'-bipyridine(Bpy), 4,4'-dimethyl-2,2'-bipyridine (Me 2 Bpy), 4,4'-di- tert- butyl-2,2'-bipyridine ( t -Bu 2 Bpy), 4,4'-dinonyl-2,2'-bipyridine(Nn 2 Bpy), and 3,4,7,8-tetramethyl-1,10-phenanthroline: [Eu 2 (Bpy) 2 (Pfb) 2.4 (Bz) 3.6 ] ( I ), [Eu 2 (Me 2 Bpy) 2 (Pfb) 2.5 (Bz) 3.5 ] ( II ), [Eu 2 (Nn 2 Bpy) 2 -(Pfb) 3.5 (Bz) 2.5 ]·2MeCN ( III ), [Eu 2 ( t -Bu 2 Bpy) 2 (Pfb) 5.5 (Bz) 0.5 ] n ·2 n MeCN ( IV ), and [Eu 2 (Me 4 Phen) 2 -(Pfb) 4.8 (Bz) 1.2 ] n ( V ). According to X-ray diffraction data, in the structures of all compounds, Bz – and Pfb – anions are refined simultaneously in various ratios in some anion sites. It was shown that varying the substituents in the N-donor ligands affects the composition and geometry of the formed complexes. The complexes were characterized by X-ray diffraction, IR spectroscopy, and CHN analysis. The structures and crystal packing of the obtained complexes were analyzed in detail. The major contribution to stabilization of the crystal packing is made by π···π, C–H···F, and C–F···π interactions. Europium ; Benzoic acid ; Crystal structure ; Ion ; Crystal (programming language) ; Diffraction Lanthanide and Transition Metal Complexes ; Radioactive element chemistry and processing ; Organometallic Complex Synthesis and Catalysis
Authors: Basma Emad Aboulhoda | Abdelsattar M. Omar | Sara Elfarrash | Mansour A. Alghamdi | Ahmed A. Emam | Randa El‐Gamal | Soad E. Abo-Elhoda | Mohamed F. Zayed
Source: BMC Cancer (article, 2025-10-06)
Field: Chemistry — Organic Chemistry

Novel anticancer effect of substituted imidazole derivatives against urothelial carcinoma: integrating In vitro screening and molecular docking for target kinases Four novel substituted imidazole derivatives-5a (Kim-161), 5b (Kim-111), 5c (Kim-261), and 5d (Kim-231) were evaluated for their antiproliferative activity against urothelial carcinoma. Among these, the two derivatives Kim-161 (5a) and Kim-111 (5b) demonstrated potent cytotoxicity against the T24 transitional carcinoma cell line, with IC<sub>50</sub> values of 56.11 µM and 67.29 µM, respectively, as determined by MTT assay. Further mechanistic investigations revealed that these compounds modulate key pathways involved in cancer progression including cell cycle regulation; (p53), oncogenic signaling (Kras), cell apoptosis; (BAX and caspase 3), inflammatory response (Interleukin 6 (IL6), Tumor Necrosis Factor alpha (TNFα), and Nuclear Factor kappa B (NF-κB), autophagy regulation (phosphoinositide 3-kinase signaling (PIK3CA) and its targets protein kinase Akt and mammalian target of rapamycin (mTOR) and metastasis (Matrix metalloproteinase-9 (MMP-9)). Molecular docking and dynamic simulations against key cancer targets PTK6, FLT3, and BCL-2 revealed exceptional binding affinity and stable protein-ligand complexes. Furthermore, these compounds exhibited favorable drug-like properties, including optimal physicochemical and pharmacokinetic profiles. This integrated approach, combining the in vitro validation and computational modeling, places Kim-161 and Kim-111 as promising lead compounds for targeted urothelial carcinoma therapy. The findings underscore the therapeutic potential of dual kinase/tubulin inhibition in combating aggressive malignancies, offering a robust foundation for further preclinical development. Kinase ; Virtual screening ; Protein kinase B ; Docking (animal) ; In vitro ; PI3K/AKT/mTOR pathway ; Cancer cell ; Cytotoxicity ; Cell cycle Synthesis and biological activity ; Cancer Mechanisms and Therapy ; Histone Deacetylase Inhibitors Research
Authors: Vanderley F. Gomes | Danilo A. Oliveira | Paulo V. Morais | José R. Siqueira
Source: Nanoenergy Advances (article, 2025-12-12)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Layer-by-Layer Hybrid Film of PAMAM and Reduced Graphene Oxide–WO3 Nanofibers as an Electroactive Interface for Supercapacitor Electrodes Tungsten oxide (WO3) nanostructures have emerged as promising electroactive materials due to their high pseudocapacitance, structural versatility, and chemical stability, while reduced graphene oxide (rGO) provides excellent electrical conductivity and surface area. The strategic combination of these nanomaterials in hybrid electrodes has gained attention for enhancing the energy storage performance of supercapacitors. In this work, we report the fabrication and electrochemical performance of nanostructured multilayer films based on the electrostatic Layer-by-Layer (LbL) self-assembly of poly (amidoamine) (PAMAM) dendrimers alternated with tungsten oxide (WO3) nanofibers dispersed in reduced graphene oxide (rGO). The films were deposited onto indium tin oxide (ITO) substrates and subsequently subjected to electrochemical reduction. UV-Vis spectroscopy confirmed the linear growth of the multilayers, while atomic force microscopy (AFM) revealed homogeneous surface morphology and thickness control. Electrochemical characterization by cyclic voltammetry (CV) and galvanostatic charge–discharge (GCD) revealed a predominantly electrical double-layer capacitive (EDLC) behavior. From the GCD measurements (PAMAM/rGO-WO3)20 films achieved an areal capacitance of ≈2.20 mF·cm−2, delivering an areal energy density of ≈0.17 µWh·cm−2 and an areal power density of ≈2.10 µW·cm−2, demonstrating efficient charge storage in an ultrathin electrode architecture. These results show that the synergistic integration of PAMAM dendrimers, reduced graphene oxide, and WO3 nanofibers yields a promising strategy for designing high-performance electrode materials for next-generation supercapacitors. Graphene ; Supercapacitor ; Electrode ; Cyclic voltammetry ; Oxide ; Nanofiber ; Indium tin oxide ; Graphene oxide paper ; Nanomaterials Supercapacitor Materials and Fabrication ; Graphene research and applications ; Conducting polymers and applications
Authors: Fajar Inggit Pambudi | Eko Sri Kunarti | Robby Noor Cahyono | Nabila Nur Agusti
Source: BULLETIN OF CHEMICAL REACTION ENGINEERING AND CATALYSIS (article, 2025-10-15)
Field: Chemistry — Inorganic Chemistry

Missing Linker Defects in Heterometallic (Zn/Cd)-MOF-5: A First-Principles Study of Structural Properties and Gas Interaction The defect structures in multicomponent metal-organic frameworks (MOFs), specifically mixed-metal (Zn/Cd)-MOF-5, were investigated by examining the removal of a benzenedicarboxylate (bdc2-) linker. The defect formation, induced by the reaction with water, was studied, and the reaction energy was calculated to be relatively low, ranging from 0.24 eV to 0.60 eV. The removal of a bdc2- linker is energetically favourable when it is initially coordinated to both Zn2+ and Cd2+ ions. The electronic properties of defective (Zn/Cd)-MOF-5 were analyzed in terms of bandgap energy and density of states profile. The removal of the bdc2- linker slightly reduced the bandgap energy and affected the electronic states of both carbon and oxygen atoms. To evaluate the impact of defects, interactions with various gas molecules, including H2O, CO2, CO, H2S, and NO2, were studied. The defective (Zn/Cd)-MOF-5 showed a strong preference for H2O molecules, while CO2 exhibited the lowest binding preference among the gases studied. Copyright © 2025 by Authors, Published by BCREC Publishing Group. This is an open access article under the CC BY-SA License (https://creativecommons.org/licenses/by-sa/4.0). Linker ; Band gap ; Density functional theory ; Binding energy ; Oxygen ; Energy (signal processing) Metal-Organic Frameworks: Synthesis and Applications ; Inorganic Fluorides and Related Compounds ; Thermal Expansion and Ionic Conductivity
Authors: Shweta Yadav | Bhoopendra Singh
Source: Stallion Journal for Multidisciplinary Associated Research Studies (article, 2025-04-25)
Field: Materials Science — Materials Chemistry

Design and Optimization of Bilayered Semiconductor Thin Films for Efficient Solar-Driven Water Splitting This research explores bilayer semiconductor thin films to improve photoelectrochemical water splitting, which presents a viable method for sustainable hydrogen production through solar energy. The focus is optimizing different semiconductor materials within a bilayer structure to enhance overall process efficiency. By carefully layering materials with complementary characteristics, the researchers intend to maximize light absorption over a wider spectrum, promote effective charge separation, and boost catalytic activity for splitting water. The performance of these improved bilayer thin films was assessed against single-layered versions. Results indicated a notable increase in photocurrent density, reflecting better light harvesting and charge carrier generation. Additionally, the bilayer structures showed enhanced stability, which is essential for long-term device functionality. Ultimately, the optimized bilayers demonstrated superior hydrogen evolution performance, leading to heightened hydrogen production efficiency. This strategy of employing bilayer thin films presents an encouraging pathway for developing more effective and stable photochemical water-splitting systems for sustainable hydrogen production. Semiconductor ; Optoelectronics ; Materials science ; Engineering physics ; Thin film ; Water splitting ; Thin film solar cell ; Solar cell ; Nanotechnology ; Physics ; Chemistry ; Photocatalysis Copper-based nanomaterials and applications ; Solar-Powered Water Purification Methods ; ZnO doping and properties
Authors: Foteini Lappa | Ibrahim Khalil | Grégoire Léonard | Michiel Dusselier
Source: Chemical Engineering Journal (article, 2025-09-06)
Field: Chemistry — Inorganic Chemistry

Bed configuration effects of tandem ZnZrOx-Beta zeolite catalysis in the one step methanol-mediated CO2 conversion to C4+ hydrocarbons Tandem ; Zeolite ; Methanol ; Catalysis ; BETA (programming language) ; Chemistry ; Chemical engineering ; Microreactor ; Organic chemistry ; Materials science ; Engineering ; Computer science ; Composite material Zeolite Catalysis and Synthesis ; Catalysts for Methane Reforming ; Catalytic Processes in Materials Science
Authors: Nguyen Van Gioi | Mai T. Phung | Phuong T. M. Ngo | Trang T. T. Pham | Duc H. Ta | Quang T. Tran | Thi Phuong Ly Giang | Tung T. Dang
Source: Vietnam Journal of Catalysis and Adsorption (article, 2025-12-30)
Field: Materials Science — Materials Chemistry

Synthesis, photophysical characterization, aggregation-induced emission effect and crystal structure of (E)-butyl-3,3'-(5,6-dicarbazolylbenzo[c][1,2,5]thiadiazolyl)acrylate In this study, we report the development of a simple and highly efficient synthetic protocol for the preparation of novel (E)-butyl-3,3'-(5,6-dicarbazolylbenzo[c][1,2,5]thiadiazolyl)acrylate via Heck cross-coupling reactions catalyzed by palladium. Optimized conditions utilizing a Pd(OAc)2/K2CO3 system afforded high yields (70%), resulting in the successful synthesis and characterization (¹H-NMR, ¹³C-NMR) of a new compound. Detailed investigations into its photophysical properties revealed pronounced aggregation-induced emission (AIE) behavior. Single-crystal X-ray diffraction analysis provided insights into the molecular packing and structure–property relationships, while computational chemistry supported the understanding of its electronic features. This work presents a valuable contribution to the field of C–C cross-coupling chemistry, offering a practical and versatile approach for the synthesis of diverse 4,7-dialkylated-5,6-N,N-dicarbazolylbenzothiadiazole derivatives, with potential applications in medicinal chemistry and materials science. Characterization (materials science) ; Crystal structure ; Diffraction ; Molecule ; Aggregation-induced emission ; Field electron emission ; Work (physics) ; X-ray crystallography Luminescence and Fluorescent Materials ; Organic Light-Emitting Diodes Research ; Crystallography and molecular interactions
Authors: Maheshbabu Jalli | D. Vinay Kumar | Suja G.P. | Uma Mahadevan | Jorge Vega S
Source: GSC Biological and Pharmaceutical Sciences (article, 2025-06-30)
Field: Materials Science — Biomaterials

The silent revolution in drug delivery: Exploring the extraordinary potential of nanosponges in modern medicine Nanosponges are a new class of smart drug carriers with great promise in improving drug delivery. These tiny, sponge-like particles are made by crosslinking polymers such as cyclodextrins, creating a porous structure that can hold a variety of drugs. Because of their unique design, nanosponges can carry water-soluble and fat-soluble drugs, protect sensitive drugs from breaking down, and release them slowly over time. They are stable across a wide pH and temperature range, and they reduce side effects by targeting drugs to specific sites in the body. Multiple preparation methods, including ultrasound-assisted, microwave-based, and solvent techniques, offer flexibility in design and performance. Their effectiveness is evaluated using particle size analysis, zeta potential, and spectroscopy. Applications of nanosponges include cancer therapy, antifungal treatments, protein delivery, and detoxification. Their ability to improve solubility, reduce toxicity, and allow for sustained release makes them a valuable tool in modern pharmaceutical science. Drug ; Drug delivery ; Medicine ; Intensive care medicine ; Pharmacology ; Nanotechnology ; Materials science Nanoparticle-Based Drug Delivery
Authors: Sarah Chagri | Jana Fetzer | Patrick Roth | Albin Lahu | Nico Alleva | Jian Zhang | Manfred Wagner | Shutian Si | Ingo Lieberwirth | Katharina Landfester | David Y. W. Ng | Tanja Weil
Source: Macromolecular Bioscience (article, 2025-10-25)
Field: Materials Science — Biomaterials

Programming Nanostructure Formation Through Furin‐Triggered Isopeptide Conversion and Peptide Self‐Assembly The controlled bioresponsive formation of synthetic nanostructures requires the precise chemical design of precursor molecules that undergo stimulus-induced chemical conversion and subsequent self-assembly. In this study, we present an enzymeresponsive kinked isopeptide containing the recognition sequence RVRR of the protease furin, an enzyme that is overexpressed in many cancers. Despite the unnatural kinked structure of the isopeptide, we show that it is enzymatically cleaved, causing its rearrangement into a linear peptide capable of forming fibrillar nanostructures. We investigate the kinetics of this enzymatic transformation and compare it to a non-cleavable control isopeptide bearing a scrambled RRRV sequence. The material properties of the linear fiber-forming peptide are characterized using circular dichroism spectroscopy, fluorescence, and electron microscopy, as well as nuclear magnetic resonance spectroscopy. This study provides insights into the furin-induced transformation of a kinked isopeptide for the controlled formation of nanostructures and highlights the potential of enzyme-triggered isopeptide systems for the design of functional materials. Peptide ; Circular dichroism ; Nanostructure ; Protease ; Molecule ; Enzyme ; Kinetics Supramolecular Self-Assembly in Materials ; Chemical Synthesis and Analysis ; Advanced biosensing and bioanalysis techniques
Authors: Pratik Kumar | Jason Vevea | Ariana N. Tkachuk | Kirby R. Campbell | Emma T. Watson | Anthony X. Ayala | Jonathan B. Grimm | Edwin R. Chapman | David J. Solecki | Luke D. Lavis
Source: Proceedings of the National Academy of Sciences (article, 2025-10-27)
Field: Chemistry — Organic Chemistry

Optimizing multifunctional fluorescent ligands for intracellular labeling Enzyme-based self-labeling tags enable the covalent attachment of synthetic molecules to proteins inside living cells. A frontier of this field is designing cell-permeable multifunctional ligands that contain fluorophores in combination with affinity tags or pharmacological agents. This is challenging since attachment of additional chemical moieties onto fluorescent ligands can adversely affect membrane permeability. To address this problem, we examined the chemical properties of rhodamine-based self-labeling tag ligands through the lens of medicinal chemistry. We found that the lactone-zwitterion equilibrium constant (<i>K</i><sub>L-Z</sub>) of rhodamines inversely correlates with their distribution coefficients (log<i>D</i><sub>7.4</sub>), suggesting that ligands based on dyes exhibiting low <i>K</i><sub>L-Z</sub> and high log<i>D</i><sub>7.4</sub> values, such as Si-rhodamines, would efficiently enter cells. We designed cell-permeable multifunctional HaloTag ligands with a biotin moiety to purify mitochondria or a JQ1 appendage to translocate BRD4 within the nucleus. We found that translocation of BRD4 to constitutive heterochromatin in cells leads to apparent increases in transcriptional activity. These fluorescent reagents enable affinity capture and translocation of intracellular proteins in living cells, and our general design concepts will facilitate the design of multifunctional chemical tools for biology. Fluorescence ; Chemical biology ; Moiety ; Bioorthogonal chemistry ; Intracellular ; Biotin ; Biomolecule ; Rational design ; Biotinylation ; Covalent bond Click Chemistry and Applications ; Biotin and Related Studies ; Chemical Synthesis and Analysis
Authors: Steffen A. Busche | Lukas D. Bangert | Raoul D. Brand | Tommy Kröger | Enrico Heyl | Hans Boerner
Source: Advanced Materials Interfaces (article, 2025-01-29)
Field: Chemistry — Spectroscopy

Toward Personalized Stationary Chromatography Phases: Equipping Commercial Silica Phases with Selected Peptide‐Based Binding Domains to Tailor Affinity Abstract A set of peptide‐functionalized mesoporous silica particles is synthesized by chemoselective inverse electron‐demand Diels‐Alder (IEDDA) ligation, exploiting the robust and cost‐effective norbornene/tetrazine coupling chemistry. The peptides program the capabilities of the silica particles to specifically complex and host small organic entities. Customized chromatography columns are packed that are tailored to specifically retard the respective compounds, while other substances elute rapidly. Using combinatorial means, the 7‐mer peptides QFFLFFQ, QFFEFFQ, and QFQQSFF have been previously selected as good, medium, and poor binders, respectively, for the photosensitizer 5,10,15,20‐tetrakis(3‐hydroxyphenyl)chlorin (m‐THPC). These sequences are C‐terminally functionalized with 1,2,4,5‐tetrazine (Tz) moieties to enable IEDDA ligation to silica material presenting endo‐ / exo ‐norbornene (Nb) moieties to give pyridazine (Pz)‐linkages. The resulting silica‐Pz‐ Peptide materials (Sil‐Pz‐ X ) retain their pore systems and show peptide loadings of up to 0.19 mmol g −1 . The capabilities of the different Sil‐Pz‐ X materials to bind the photosensitizer are investigated by incubation/elution batch assays, confirming that the peptides define the binding selectivity and capacity in a sequence‐dependent manner. Professional packing of Sil‐Pz‐ X results in a set of high‐performance liquid chromatography (HPLC) columns. HPLC elution studies of m‐THPC and a functional relative, Chlorin E6, show a compound‐specific retardation that clearly reflects the complexation properties of the peptides for the respective photosensitizers. Materials science ; Peptide ; Chromatography ; Affinity chromatography ; Stationary phase ; Nanotechnology ; Organic chemistry ; Biochemistry ; Chemistry Analytical Chemistry and Chromatography ; Chemical Synthesis and Analysis ; Glycosylation and Glycoproteins Research
Authors: Damien Hazelard | Mathieu Pascaretti | Damien Tardieu | Nicolas Kern | Philippe Compain
Source: Organic & Biomolecular Chemistry (review, 2025-01-01)
Field: Chemistry — Organic Chemistry

Recent advances in the construction of quaternary pseudoanomeric centers in <i>gem-C</i>,<i>C</i>-glycosides: from zaragozic acids to remdesivir <i>Gem-C</i>,<i>C</i>-glycosides-<i>C</i>-glycosides characterized by two carbon substituents at the pseudo-anomeric position-constitute a structurally distinctive class of glycomimetics with growing relevance in natural products and drug discovery. These motifs appear in diverse bioactive compounds such as maitotoxin, nogalamycins, zaragozic acids and remdesivir, displaying antimicrobial, anti-inflammatory, and anticancer properties. The unique architectures of <i>gem-C</i>,<i>C</i>-glycosides expand the glycochemical space and hold promise for therapeutic development. In contrast to classical <i>C</i>-glycosyl compounds, which benefit from a well-developed synthetic toolbox, the construction of <i>gem-C</i>,<i>C</i>-glycosides remains particularly demanding. This is primarily due to the dual requirement of forming a quaternary center while achieving stereocontrol at a highly congested site. The present review surveys current strategies for constructing quaternary pseudoanomeric centers in <i>gem-C</i>,<i>C</i>-glycosides, highlighting key advances, challenges, and opportunities in this evolving field. Particular attention is given to innovative methodologies that enable direct transformation from carbohydrate precursors, including novel approaches such as metal-hydride hydrogen atom transfer (MHAT) and C-H activation processes. Glycoside ; Anomer ; Chemistry ; Stereochemistry ; Quaternary carbon ; Combinatorial chemistry ; Organic chemistry ; Catalysis Carbohydrate Chemistry and Synthesis ; Chemical Synthesis and Analysis ; Glycosylation and Glycoproteins Research