jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Tamás Czuczi | József Murányi | Péter Bárány | István Móra | Adina Borbély | Miklós Csala | Antal Csámpai
Source: Pharmaceuticals (article, 2022-04-12)
Field: Chemistry — Organic Chemistry

Synthesis and Antiproliferative Activity of Novel Imipridone–Ferrocene Hybrids with Triazole and Alkyne Linkers Imipridones, including ONC201, ONC206 and ONC212 (which are emblematic members of this class of compounds developed by Oncoceutics) constitute a novel class of anticancer agents, with promising results in clinical trials. With the aim of increasing the ROS (reactive oxygen species) responsivity of the synthesized molecules, a set of novel ferrocene-imipridone hybrids were designed and synthesized. Our strategy was motivated by the documented interplay between the imipridone-triggered activation of TRAIL (the tumor necrosis factor-related apoptosis-inducing ligand) and mitochondrial ClpP (Caseinolytic protease P) and the ROS-mediated effect of ferrocene-containing compounds. In order to obtain novel hybrids with multitarget characters, the ferrocene moiety was tethered to the imipridone scaffold through ethynylene and 1,2,3-triazolyl linkers by using Sonogashira coupling of Cu(I)- and Ru(II)-catalyzed azide-alkyne cycloadditions. The biological activities of the new hybrids were examined by using in vitro cell viability assays on four malignant cell lines (PANC-1, A2058, EBC-1 and Fadu), along with colony formation assays on the most resistant PANC-1 cell line. Several hybrids caused a significantly greater drop in the cell viability compared to ONC201, and two of them completely overcame the resistance, with IC<sub>50</sub> values comparable to those produced by ONC201. The two most potent hybrids, but not ONC201, induced apoptosis/necrosis in PANC-1 and A2058 cells after 24 h of treatment. Ferrocene ; Alkyne ; Chemistry ; Moiety ; Reactive oxygen species ; Apoptosis ; Viability assay ; Cell culture ; Stereochemistry ; Biochemistry ; Combinatorial chemistry ; Biology Ferrocene Chemistry and Applications ; Synthesis and Biological Evaluation ; Peptidase Inhibition and Analysis
Authors: Lucas Rafael Carneiro da Silva | Lucas Oliveira da Silva | Laura Hécker de Carvalho | Amanda Dantas de Oliveira | Marcelo Augusto Gonçalves Bardi | Avilnete Belém de Souza Mesquita | Josie Haydée Lima Ferreira | Tatianny Soares Alves | Renata Barbosa
Source: Materials Research (article, 2022-01-01)
Field: Materials Science — Biomaterials

Physical, Morphological, Structural, Thermal and Antimicrobial Characterization of Films based on Poly(Lactic Acid), Organophilic Montmorillonite and Oregano Essential Oil This work developed ternary films based on Poly(Lactic Acid) (PLA), Cloisite 30B (C30B) and Oregano Essential Oil (OEO) as proposal to be applied in food packaging. The films thus manufactured were unscathed, with reduced surface defects. Their thickness and moisture content varied according to the composition and content of each component in the formulation. Optical micrographs indicated a homogeneous morphology, with good distribution of clay in the matrix. FTIR data confirms the incorporation of OEO into the films. TGA analysis indicated that the thermal stability of the films was not significantly affected by the incorporation of C30B and OEO. OEO incorporation did not promote an efficient antimicrobial action which is probably due to its retention by the clay. Further studies are needed to confirm this hypothesis. The combination between C30B and OEO in the PLA polymeric matrix is a promising proposal. Montmorillonite ; Thermal stability ; Ternary operation ; Materials science ; Chemical engineering ; Lactic acid ; Matrix (chemical analysis) ; Fourier transform infrared spectroscopy ; Homogeneous ; Thermogravimetric analysis ; Nanocomposite ; Composite material ; Bacteria biodegradable polymer synthesis and properties ; Nanocomposite Films for Food Packaging ; Polymer Nanocomposites and Properties
Authors: László Mérai | Ágota Deák | Mohamed Amine Harech | Mohamed M. Abdelghafour | Dániel Sebők | Áron Ágoston | Szabolcs Péter Tallósy | Tamás Szabó | Y. Abouliatim | Mohamed Mesnaoui | L. Nibou | Ákos Kukovecz | László Janovák
Source: Applied Clay Science (article, 2022-09-22)
Field: Chemistry — Organic Chemistry

Antimicrobial ceramic foam composite air filter prepared from Moroccan red clay, phosphate sludge waste and biopolymer Biopolymer ; Ceramic ; Materials science ; Composite number ; Chitosan ; Sterilization (economics) ; Waste management ; Chemical engineering ; Pulp and paper industry ; Composite material ; Polymer Antimicrobial agents and applications ; Magnesium Oxide Properties and Applications ; Membrane Separation Technologies
Authors: Nans Roques | Anthony Tovar‐Molle | Carine Duhayon | Stéphane Brandès | Alex Spieß | Christoph Janiak | Jean‐Pascal Sutter
Source: Chemistry - A European Journal (article, 2022-08-04)
Field: Chemistry — Inorganic Chemistry

Modulation of the Sorption Characteristics for an H‐bonded porous Architecture by Varying the Chemical Functionalization of the Channel Walls Five isostructural microporous supramolecular architectures prepared by H-bonded assembly between the hexa-anionic complex [Zr<sub>2</sub> (Ox)<sub>7</sub> ]<sup>6-</sup> (Ox=oxalate, (C<sub>2</sub> O<sub>4</sub> )<sup>2-</sup> ) and tripodal cations (H<sub>3</sub> -TripCH<sub>2</sub> -R)<sup>3+</sup> with R=H, CH<sub>3</sub> , OH and OBn (Bn=CH<sub>2</sub> Ph) are reported. The possibility to obtain the same structure using a mixture of tripodal cations with different R group (R=OH and R=CH<sub>3</sub> ) has also been successfully explored, providing a unique example of three-component H-bonded porous framework. The resulting SPA-1(R) materials feature 1D pores decorated by R groups, with apparent pore diameters ranging from 3.0 to 8.5 Å. Influence of R groups on the sorption properties of these materials is evidenced through CO<sub>2</sub> and H<sub>2</sub> O vapor sorption/desorption experiments, as well as with I<sub>2</sub> capture/release experiments in liquid media. This study is one of the first to demonstrate the possibility of tuning the porosity and exerting precise control over the chemical functionalization of the pores in a given H-bonded structure, without modifying the topology of the reference structure, and thus finely adjusting the sorption characteristics of the material. Sorption ; Microporous material ; Isostructural ; Surface modification ; Porosity ; Supramolecular chemistry ; Desorption ; Chemical engineering ; Materials science ; Chemical modification ; Chemistry ; Topology (electrical circuits) ; Polymer chemistry ; Crystallography ; Organic chemistry ; Molecule ; Adsorption ; Physical chemistry ; Crystal structure Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Supramolecular Chemistry and Complexes
Authors: Blaise Gatin‐Fraudet | Mathilde Pucher | Thomas Le Saux | Gilles Doisneau | Yann Bourdreux | Ludovic Jullien | Boris Vauzeilles | Dominique Guianvarc’h | Dominique Urban
Source: Chemistry - A European Journal (article, 2022-07-12)
Field: Chemistry — Organic Chemistry

Hydrogen Peroxide‐Responsive Triggers Based on Borinic Acids: Molecular Insights into the Control of Oxidative Rearrangement Arylborinic acids represent new, efficient, and underexplored hydrogen peroxide-responsive triggers. In contrast to boronic acids, two concomitant oxidative rearrangements are involved in the complete oxidation of these species, which might represent a major limitation for an efficient effector (drug or fluorophore) release. Herein, a comprehensive study of H<sub>2</sub> O<sub>2</sub> -mediated unsymmetrical arylborinic acid oxidation to investigate the factors that could selectively guide their oxidative rearrangement is described. The o-CF<sub>3</sub> substituent was found to be an excellent directing group allowing a complete regioselectivity on borinic acid models. This result was successfully applied to synthesizing new borinic acid-based fluorogenic probes, which exclusively release the fluorescent moiety upon H<sub>2</sub> O<sub>2</sub> treatment. These compounds maintained their superior kinetic properties compared to boronic acids, thus further enhancing the potential of arylborinic acids as valuable new H<sub>2</sub> O<sub>2</sub> -sensitive triggers. Chemistry ; Hydrogen peroxide ; Boronic acid ; Fluorophore ; Oxidative phosphorylation ; Moiety ; Regioselectivity ; Combinatorial chemistry ; Substituent ; Organic chemistry ; Fluorescence ; Catalysis ; Biochemistry Catalytic Cross-Coupling Reactions ; Organoboron and organosilicon chemistry ; Sulfur-Based Synthesis Techniques
Authors: Cailin O’Connell | Sabrina N. VandenHeuvel | Aparna A. Kamat | Shreya Raghavan | Biana Godin
Source: International Journal of Molecular Sciences (review, 2022-09-01)
Field: Materials Science — Biomaterials

The Proteolytic Landscape of Ovarian Cancer: Applications in Nanomedicine Ovarian cancer (OvCa) is one of the leading causes of mortality globally with an overall 5-year survival of 47%. The predominant subtype of OvCa is epithelial carcinoma, which can be highly aggressive. This review launches with a summary of the clinical features of OvCa, including staging and current techniques for diagnosis and therapy. Further, the important role of proteases in OvCa progression and dissemination is described. Proteases contribute to tumor angiogenesis, remodeling of extracellular matrix, migration and invasion, major processes in OvCa pathology. Multiple proteases, such as metalloproteinases, trypsin, cathepsin and others, are overexpressed in the tumor tissue. Presence of these catabolic enzymes in OvCa tissue can be exploited for improving early diagnosis and therapeutic options in advanced cases. Nanomedicine, being on the interface of molecular and cellular scales, can be designed to be activated by proteases in the OvCa microenvironment. Various types of protease-enabled nanomedicines are described and the studies that focus on their diagnostic, therapeutic and theranostic potential are reviewed. Proteases ; Angiogenesis ; Matrix metalloproteinase ; Cancer ; Cancer research ; Ovarian cancer ; Extracellular matrix ; Nanomedicine ; Tumor microenvironment ; Medicine ; Proteolytic enzymes ; Bioinformatics ; Biology ; Enzyme ; Internal medicine ; Cell biology Nanoparticle-Based Drug Delivery ; Protease and Inhibitor Mechanisms ; RNA Interference and Gene Delivery
Authors: Romain Plais | Guy Gouarin | Amélie Bournier | Olfa Zayene | Vanessa Mussard | Flavien Bourdreux | Jérome A Marrot | Arnaud Brosseau | A Gaucher | Gilles Clavier | Jean‐Yves Salpin | Damien Prim
Source: ChemPhysChem (article, 2022-09-16)
Field: Chemistry — Spectroscopy

Chloride Binding Modulated by Anion Receptors Bearing Tetrazine and Urea Modulation and fine-tuning of the strength of weak interactions to bind anions are described in a series of synthetic receptors. The general design of the receptors includes both a urea motif and a tetrazine motif. The synthetic sequence towards three receptors is detailed. Impacts of H-bond strength and linker length between urea and tetrazine on chloride complexation are studied. Binding properties of the chloride anion are examined in both the ground and excited states using a panel of analytical methods (NMR spectroscopy, mass spectrometry, UV/Visible spectroscopies, and fluorescence). A ranking of the receptors by complexation strength has been determined, allowing a better understanding of the structure-properties relationship on these compounds. Tetrazine ; Chemistry ; Receptor ; Urea ; Chloride ; Excited state ; Linker ; Nuclear magnetic resonance spectroscopy ; Crystallography ; Inorganic chemistry ; Stereochemistry ; Organic chemistry ; Biochemistry Molecular Sensors and Ion Detection ; Crystallography and molecular interactions ; Luminescence and Fluorescent Materials
Authors: Qunpeng Duan | Fei Wang | Kui Lü
Source: Frontiers in Chemistry (review, 2022-07-18)
Field: Chemistry — Spectroscopy

Recent advances in macrocyclic arenes-based fluorescent indicator displacement assays Macrocyclic arenes-based fluorescent indicator displacement assays (F-IDAs) offer a unique and innovative approach to chemosensing, taking molecular recognition in host-guest chemistry to a higher level. Because of their special architecture and versatile host-guest binding properties, macrocyclic arenes, principally calix[<i>n</i>]arenes and, in recent years, pillar[<i>n</i>]arenes, in combination with various fluorophores, are widely used in F-IDAs for the specific and selective sensing of cationic, anionic, and neutral analytes. In this paper, we review recent progress in the development of F-IDAs based on macrocyclic arenes and outline the prospects and remaining challenges relating to macrocyclic arenes-based F-IDAs. Fluorescence ; Chemistry ; Displacement (psychology) ; Combinatorial chemistry ; Biophysics ; Biology ; Optics ; Physics Molecular Sensors and Ion Detection ; Luminescence and Fluorescent Materials ; Supramolecular Chemistry and Complexes
Authors: Al Mokhtar Lamsabhi | M. Merced Montero‐Campillo | Otília Mó | Manuel Yáñez
Source: Computation (article, 2022-01-18)
Field: Materials Science — Materials Chemistry

A Theoretical Survey of the UV–Visible Spectra of Axially and Peripherally Substituted Boron Subphthalocyanines The UV–visible spectra of a series of subphthalocyanines (SubPcs) characterized by three different axial substituents (An) in combination with H, F, NO2, SO2H and SO2CH3 peripheral substituents (Ri) were predicted and analyzed by means of time-dependent DFT calculations, including chloroform as a solvent. In this analysis, we paid particular attention to the Q band, which remained almost unchanged regardless of the nature of the axial substituent. For the same axial substituent, changes in the Q band were also rather small when hydrogens at the periphery were replaced by R1 = SO2H and R1 = R2 = SO2H. However, the shifting of the Q band was almost 10 times larger when R1 = NO2 and R1 = R2 = NO2 due to the participation of this substituent in the π SubPc cloud. In most cases, the characteristics of the spectra can be explained considering only the transitions involving the HOMO-1, HOMO, LUMO and LUMO + 1 orbitals, where the Q band can be decomposed into two main contributions, leading to charge separation. Only for SubPc(A3,F,F,H) would one of the two contributions from the deepest orbital involved not lead to charge transfer. For this latter case, the HOMO-2 orbital must also be taken into account. In summary, the results obtained with the analysis of the MO indicate that the studied SubPcs are appropriate for photochemical devices. Substituent ; HOMO/LUMO ; Chemistry ; Spectral line ; Atomic orbital ; Boron ; Photochemistry ; Charge (physics) ; Molecular orbital ; Crystallography ; Computational chemistry ; Stereochemistry ; Electron ; Physics ; Molecule ; Organic chemistry Porphyrin and Phthalocyanine Chemistry ; Perovskite Materials and Applications ; Magnetism in coordination complexes
Authors: Xuebang Gao | Li Xie | Jùn Zhou
Source: Scientific Reports (article, 2022-06-16)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Active control of dielectric nanoparticle optical resonance through electrical charging A novel method for active control of resonance position of dielectric nanoparticles by increasing the excess charges carried by the nanoparticles is proposed in this paper. We show that as the excess charges carried by the particle increase, the oscillation frequency of excess charges will gradually increase, when it is equal to the incident frequency, resonance occurs due to resonant excitation of the excess charges. What is more, the formula of charges carried by an individual particle required to excite the resonance at any wavelength position is proposed. The resonance position can be directly controlled by means of particle charging, and the enhancement of resonance intensity is more obvious. This work has opened new avenues for the active control of plasmon resonances, which shows great promise for realizing tunable optical properties of dielectric nanoparticles. Resonance (particle physics) ; Surface plasmon resonance ; Nanoparticle ; Dielectric ; Excitation ; Position (finance) ; Materials science ; Oscillation (cell signaling) ; Particle (ecology) ; Wavelength ; Work (physics) ; Atomic physics ; Optoelectronics ; Molecular physics ; Nanotechnology ; Physics ; Chemistry ; Quantum mechanics Gold and Silver Nanoparticles Synthesis and Applications ; Plasmonic and Surface Plasmon Research ; Orbital Angular Momentum in Optics
Authors: Zhebin Zhang | Yan Xia | Siyu Wan | Dong Yang | Angang Dong
Source: Small Methods (article, 2022-02-09)
Field: Materials Science — Materials Chemistry

Confinement Assembly in Polymeric Micelles Enables Nanoparticle Superstructures with Tunable Molecular‐Like Geometries The self-assembly of a small number of nanoparticles into superstructures that mimic the geometry of molecules provides an unprecedented route for creating materials with precisely defined structures and potentially programmable functionalities. Such nanoparticle clusters (NPCs), also known as colloidal molecules, have a wide range of applications due to the decisive ensemble effect. Here, a universal and straightforward strategy is developed to construct NPCs with tunable molecular-like geometries by confining the self-assembly of hydrophobic nanoparticles within micelles formed by amphiphilic copolymers. It is found that confinement assembly of both spherical and anisotropic nanoparticles can lead to NPCs, the molecular-like conformation of which is widely tunable by adjusting the ratio between copolymers and nanoparticles. Mechanistic studies reveal the formation of large-vesicle intermediates along the path toward forming NPCs. This work establishes a facile and general strategy of assembling finite nanoparticles with precisely tunable geometries without introducing any directional interactions, which can accelerate the exploration of clustered superstructures toward broad applications. Nanoparticle ; Micelle ; Materials science ; Amphiphile ; Nanotechnology ; Self-assembly ; Molecule ; Copolymer ; Vesicle ; Molecular dynamics ; Polymer ; Chemistry ; Aqueous solution ; Membrane ; Computational chemistry ; Organic chemistry Pickering emulsions and particle stabilization ; Advanced Polymer Synthesis and Characterization ; Surfactants and Colloidal Systems
Authors: Liana R. Tarutina | Anna V. Kasyanova | George N. Starostin | Gennady K. Vdovin | Dmitry A. Medvedev
Source: Catalysts (article, 2022-11-12)
Field: Materials Science — Materials Chemistry

Electrochemical Activity of Original and Infiltrated Fe-Doped Ba(Ce,Zr,Y)O3-Based Electrodes to Be Used for Protonic Ceramic Fuel Cells Proton-ceramic fuel cells (PCFCs) are promising devices for electrochemical energy conversion purposes due to their combination of high energy efficiency, environmental friendliness, and high durability. In the present work, the polarization characteristics of promising electrodes for PCFCs based on BaFexCe0.7−xZr0.2Y0.1O3−δ (BCZYFx) are comprehensively studied. Along with the individual BCZYFx electrodes, we investigated a method for improving their electrochemical activity by introducing nanoparticles of PrOx electrocatalysts into the porous structure of the electrode material. According to the experimental data, electroactivation allowed for the polarization resistances of the electrodes at 700 °C to be reduced from 1.16, 0.27, 0.62 Ω°cm2 to 0.09, 0.13, 0.43 Ω°cm2 for x = 0.5, 0.6, and 0.7, respectively. For a PCFC cell with an air electrode of BCZYF0.6 composition activated using PrOx nanoparticles, it was possible to achieve a maximum specific power of 300 mW cm−2 at 750 °C, which is competitive for a single cell with Co-free cathodes. The results obtained provide insight into the processes occurring in the studied electrodes after electroactivation. It is shown how the improvement of electrochemical characteristics of the electrode can be realized by a simple infiltration method in combination with a subsequent thermal treatment. Materials science ; Electrode ; Electrochemistry ; Polarization (electrochemistry) ; Ceramic ; Cathode ; Chemical engineering ; Composite material ; Chemistry Advancements in Solid Oxide Fuel Cells ; Fuel Cells and Related Materials ; Advanced battery technologies research
Authors: Sébastien Andrieux | Mukesh Patil | Léandro Jacomine | Aurélie Hourlier‐Fargette | Sascha Heitkam | Wiebke Drenckhan
Source: Macromolecular Rapid Communications (article, 2022-05-17)
Field: Materials Science — Materials Chemistry

Investigating Pore‐Opening of Hydrogel Foams at the Scale of Freestanding Thin Films Controlling the pore connectivity of polymer foams is key for most of their applications, ranging from liquid uptake, mechanics, and acoustic/thermal insulation to tissue engineering. Despite their importance, the scientific phenomena governing the pore-opening processes remain poorly understood, requiring tedious trial-and-error procedures for property optimization. This lack of understanding is partly explained by the high complexity of the different interrelated, multiscale processes which take place as the foam transforms from an initially fluid foam into a solid foam. To progress in this field, this work takes inspiration from long-standing research on liquid foams and thin films to develop model experiments in a microfluidic "Thin Film Pressure Balance." These experiments allow the investigation of isolated thin films under well-controlled environmental conditions reproducing those arising within a foam undergoing cross-linking and drying. Using the example of alginate hydrogel films, the evolution of isolated thin films undergoing gelation and drying is correlated with the evolution of the rheological properties of the same alginate solution in bulk. The overall approach is introduced and a first set of results is presented to propose a starting point for the phenomenological description of the different types of pore-opening processes and the classification of the resulting pore-opening types. Materials science ; Thin film ; Rheology ; Polymer ; Composite material ; Microfluidics ; Nanotechnology ; Chemical engineering Pickering emulsions and particle stabilization ; Surface Modification and Superhydrophobicity ; Polymer Foaming and Composites