jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Emma Adriana Ozon | Erand Mati | Oana Karampelas | Valentina Anuța | Iulian Sârbu | Adina Magdalena Musuc | Raul−Augustin Mitran | Daniela C. Culiţă | Irina Atkinson | Mihai Anastasescu | Dumitru Lupuliasa | Mirela Adriana Mitu
Source: Heliyon (article, 2024-06-01)
Field: Materials Science — Materials Chemistry

The development of an innovative method to improve the dissolution performance of rivaroxaban Recent advancements in the formulation of solid dosage forms involving active ingredient-cyclodextrin complexes have garnered considerable attention in pharmaceutical research. While previous studies predominantly focused on incorporating these complexes into solid states, issues regarding incomplete inclusion prompted the exploration of novel methods. In this study, we aimed to develop an innovative approach to integrate liquid-state drug-cyclodextrin inclusion complexes into solid dosage forms. Our investigation centered on rivaroxaban, a hydrophobic compound practically insoluble in water, included in hydroxypropyl-β-cyclodextrin at a 1:1 M ratio, and maintained in a liquid state. To enhance viscosity, hydroxypropyl-cellulose (2 % w/w) was introduced, and the resulting dispersion was sprayed onto the surface of cellulose pellets (CELLETS®780) using a Caleva Mini Coater. The process parameters were meticulously controlled, with atomization air pressure set at 1.1 atm and a fluidizing airflow maintained at 35-45 m<sup>3</sup>/h. Characterization of the coated cellets, alongside raw materials, was conducted using Fourier Transform Infrared Spectroscopy (FTIR), X-ray diffraction (XRD), scanning electron microscopy (SEM), and differential scanning calorimetry (DSC) analyses. Physicochemical evaluations affirmed the successful incorporation of rivaroxaban into hydroxypropyl-β-cyclodextrin, with the final cellets demonstrating excellent flowability, compressibility, and adequate hardness. Quantitative analysis <i>via</i> the HPLC-DAD method confirmed a drug loading of 10 mg rivaroxaban/750 mg coated cellets. <i>In vitro</i> dissolution studies were performed in two distinct media: 0.022 M sodium acetate buffer pH 4.5 with 0.2 % sodium dodecyl sulfate (mirroring compendial conditions for 10 mg rivaroxaban tablets), and 0.05 M phosphate buffer pH 6.8 without surfactants, compared to reference capsules and conventional tablet formulations. The experimental capsules exhibited similar release profiles to the commercial product, Xarelto® 10 mg, with enhanced dissolution rates observed within the initial 10 min. This research presents a significant advancement in the development of solid dosage forms incorporating liquid-state drug-cyclodextrin inclusion complexes, offering a promising avenue for improving drug delivery and bioavailability. Rivaroxaban ; Dissolution ; Engineering management ; Engineering ethics ; Engineering ; Medicine ; Chemical engineering ; Internal medicine Crystallization and Solubility Studies ; Drug Solubulity and Delivery Systems ; Surfactants and Colloidal Systems
Authors: Akbar Priyo Santosa | Muhamad Akrom
Source: Journal of Multiscale Materials Informatics (article, 2024-08-29)
Field: Materials Science — Materials Chemistry

Quantum support vector regression for predicting corrosion inhibition of drugs This study evaluates the performance of Quantum Support Vector Regression (QSVR) in predicting material properties using limited data. Experimental results show that the QSVR model consistently produces superior prediction accuracy compared to previous conventional regression models. This improvement is especially evident in the prediction accuracy for small and complex datasets, where QSVR can better capture non-linear patterns. The superiority of QSVR in processing data with a quantum approach provides great potential in developing predictive models in materials science and computational chemistry. Regression ; Corrosion ; Support vector machine ; Regression analysis ; Medicine ; Pharmacology ; Econometrics ; Computer science ; Statistics ; Materials science ; Mathematics ; Artificial intelligence ; Metallurgy Corrosion Behavior and Inhibition ; Computational Drug Discovery Methods
Authors: Michael L. Oldham | M. Zuhaib Qayyum | Ravi Kalathur | Charles O. Rock | Christopher D. Radka
Source: Journal of Structural Biology (article, 2024-08-14)
Field: Materials Science — Materials Chemistry

Cryo-EM reconstruction of oleate hydratase bound to a phospholipid membrane bilayer Oleate hydratase (OhyA) is a bacterial peripheral membrane protein that catalyzes FAD-dependent water addition to membrane bilayer-embedded unsaturated fatty acids. The opportunistic pathogen Staphylococcus aureus uses OhyA to counteract the innate immune system and support colonization. Many Gram-positive and Gram-negative bacteria in the microbiome also encode OhyA. OhyA is a dimeric flavoenzyme whose carboxy terminus is identified as the membrane binding domain; however, understanding how OhyA binds to cellular membranes is not complete until the membrane-bound structure has been elucidated. All available OhyA structures depict the solution state of the protein outside its functional environment. Here, we employ liposomes to solve the cryo-electron microscopy structure of the functional unit: the OhyA•membrane complex. The protein maintains its structure upon membrane binding and slightly alters the curvature of the liposome surface. OhyA preferentially associates with 20-30 nm liposomes with multiple copies of OhyA dimers assembling on the liposome surface resulting in the formation of higher-order oligomers. Dimer assembly is cooperative and extends along a formed ridge of the liposome. We also solved an OhyA dimer of dimers structure that recapitulates the intermolecular interactions that stabilize the dimer assembly on the membrane bilayer as well as the crystal contacts in the lattice of the OhyA crystal structure. Our work enables visualization of the molecular trajectory of membrane binding for this important interfacial enzyme. Lipid bilayer ; Chemistry ; Membrane ; Bilayer ; Dimer ; Liposome ; Biophysics ; Biochemistry ; Biology Enzyme Structure and Function ; Lipid Membrane Structure and Behavior ; RNA and protein synthesis mechanisms
Authors: Rabah Boudissa | Abdelmadjid Benmohammed | Nadjib Chafai | Amel Boudechicha | Nawel Rekiba | Hafida Lagraa | Mahdi Achour | Omar Khoumeri | Ayada Djafri | Thierry Terme | Patrice Vanelle
Source: Journal of Molecular Structure (article, 2024-03-09)
Field: Chemistry — Organic Chemistry

Synthesis, characterization, DFT, antibacterial, ADME-T properties, and molecular docking of new N-functionalized thiazolidinones Chemistry ; ADME ; Combinatorial chemistry ; Stereochemistry ; Computational chemistry ; Biochemistry ; In vitro Synthesis and biological activity ; Click Chemistry and Applications ; Synthesis of heterocyclic compounds
Authors: Mao-Ling Luo | Guoying Chen | Wenjia Li | Jiaxin Li | Tong-Qing Chai | Zhengming Qian | Feng Yang
Source: Biosensors (article, 2024-12-19)
Field: Chemistry — Spectroscopy

A Ratiometric Fluorescence Method Based on PCN-224-DABA for the Detection of Se(IV) and Fe(III) In this study, 3,4-diaminobenzoic acid (DABA) was introduced into the porphyrin metal-organic framework (PCN-224) for the first time to prepare a ratiometric fluorescent probe (PCN-224-DABA) to quantitatively detect ferric iron (Fe(III)) and selenium (IV) (Se(IV)). The fluorescence attributed to the DABA of PCN-224-DABA at 345 nm can be selectively quenched by Fe(III) and Se(IV), but the fluorescence emission peak attributed to tetrakis (4-carboxyphenyl) porphyrin (TCPP) at 475 nm will not be disturbed. Therefore, the ratio of I<sub>345nm</sub>/I<sub>475nm</sub> with an excitation wavelength of 270 nm can be designed to determine Fe(III) and Se(IV). After the experimental parameters were systematically optimized, the developed method shows good selectivity and interference resistance for Fe(III) and Se(IV) detection, and has good linearity in the ranges of 0.01-4 μM and 0.01-15 μM for Fe(III) and Se(IV) with a limit of detection of 0.045 μM and 0.804 μM, respectively. Furthermore, the quenching pattern was investigated through the Stern-Volmer equation, and the results suggest that both Se(IV) and Fe(III) quenched on PCN-224-DABA can be attributed to the dynamic quenching. Finally, the constructed ratiometric fluorescent probe was applied in the spiked detection of lake water samples, which shows good applicability in real sample analysis. Moreover, the Fe(III) and Se(IV) contents in spinach and selenium-enriched rice were determined, respectively. Detection limit ; Fluorescence ; Chemistry ; Selenium ; Porphyrin ; Quenching (fluorescence) ; Ferric ; Analytical Chemistry (journal) ; Selectivity ; Excitation wavelength ; Photochemistry ; Inorganic chemistry ; Chromatography ; Organic chemistry Molecular Sensors and Ion Detection ; Carbon and Quantum Dots Applications ; Advanced Nanomaterials in Catalysis
Authors: Yusuke Hibi | Yasuhiro Tsuyuki | Satoshi Ishii | Eiichi Ide | Masanobu Naito
Source: Science and Technology of Advanced Materials (article, 2024-06-13)
Field: Materials Science — Materials Chemistry

Decoding thermal properties in polymer-inorganic heat dissipators: a data-driven approach using pyrolysis mass spectrometry Polymeric materials can boost their performances by strategically incorporating inorganic substances. Heat dissipators are a representative class of such composite materials, where inorganic fillers and matrix polymers contribute to high thermal conductivity and strong adhesion, respectively, resulting in excellent heat dissipation performance. However, due to the complex interaction between fillers and polymers, even slight differences in structural parameters, e.g. dispersion/aggregation degree of fillers and crosslink density of polymers, may significantly impact material performance, complicating the quality management and guidelines for material developments. Therefore, we introduce pyrolysis mass spectra (MS) as material descriptors. On the basis of these spectra, we construct prediction models using a data-driven approach, specifically focusing on thermal conductivity and adhesion, which are key indicators for heat dissipating performance. Pyrolysis-MS observes thermally decomposable polymers, which occupy only 0.1 volume fraction of the heat dissipators; nevertheless, the physical states of non-decomposable inorganic fillers are implicitly reflected in the pyrolyzed fragment patterns of the matrix polymers. Consequently, pyrolysis-MS provides sufficient information to construct accurate models for predicting heat dissipation performance, simplifying quality management by substituting time-consuming performance evaluations with rapid pyrolysis-MS measurements. Furthermore, we elucidate that higher crosslinking density of the matrix polymers enhances thermal conductivity. This data-driven method promises to streamline the identification of key functional factors in complex composite materials. Thermal conductivity ; Materials science ; Pyrolysis ; Polymer ; Composite material ; Composite number ; Volume fraction ; Chemical engineering Thermal properties of materials ; Polymer crystallization and properties ; Fire dynamics and safety research
Authors: Alan McLean | Renata L. Sala | Brooke W. Longbottom | Alexander R. Carr | Jade A. McCune | Steven F. Lee | Oren A. Scherman
Source: Journal of the American Chemical Society (article, 2024-05-06)
Field: Chemistry — Organic Chemistry

Single-Molecule Stoichiometry of Supramolecular Complexes The use of single-molecule microscopy is introduced as a method to quantify the photophysical properties of supramolecular complexes rapidly at ultra low concentrations (<1 nM), previously inaccessible. Using a model supramolecular system based on the host-guest complexation of cucurbit[<i>n</i>]uril (CB[<i>n</i>]) macrocycles together with a fluorescent guest (<b>Ant910Me</b>), we probe fluorescent CB[<i>n</i>] host-guest complexes in the single molecule regime. We show quantification and differentiation of host-guest photophysics and stoichiometries, both in aqueous media and noninvasively in hydrogel, by thresholding detected photons. This methodology has wide reaching implications in aiding the design of next-generation materials with programmed and controlled properties. Supramolecular chemistry ; Chemistry ; Stoichiometry ; Molecule ; Fluorescence ; Aqueous solution ; Aqueous medium ; Host–guest chemistry ; Fluorescence microscope ; Nanotechnology ; Physical chemistry ; Organic chemistry Supramolecular Chemistry and Complexes ; Porphyrin and Phthalocyanine Chemistry ; Luminescence and Fluorescent Materials
Authors: Peter M. Pittaway | Kudakwashe E. Chingono | Stephen T. Knox | Elaine Martin | Richard A. Bourne | Olivier J. Cayre | Nikil Kapur | Jonathan Booth | Robin Capomaccio | Nicholas I. Pedge | Nicholas J. Warren
Source: ACS Polymers Au (article, 2024-11-26)
Field: Chemistry — Organic Chemistry

Exploiting Online Spatially Resolved Dynamic Light Scattering and Flow-NMR for Automated Size Targeting of PISA-Synthesized Block Copolymer Nanoparticles Programmable synthesis of polymer nanoparticles prepared by polymerization-induced self-assembly (PISA) mediated by reversible addition-fragmentation chain-transfer (RAFT) dispersion polymerization with specified diameter is achieved in an automated flow-reactor platform. Real-time particle size and monomer conversion is obtained via inline spatially resolved dynamic light scattering (SRDLS) and benchtop nuclear magnetic resonance (NMR) instrumentation. An initial training experiment generated a relationship between copolymer block length and particle size for the synthesis of poly(<i>N</i>,<i>N</i>-dimethylacrylamide)-<i>b</i>-poly(diacetone acrylamide) (PDMAm-<i>b</i>-PDAAm) nanoparticles. The training data was used to target the product compositions required for synthesis of nanoparticles with defined diameters of 50, 60, 70, and 80 nm, while inline NMR spectroscopy enabled rapid acquisition of kinetic data to support their scale-up. NMR and SRDLS were used during the continuous manufacture of the targeted products to monitor product consistency while an automated sampling system collected practically useful quantities of the targeted products, thus outlining the potential of the platform as a tool for discovery, development, and manufacture of polymeric nanoparticles. Dynamic light scattering ; Copolymer ; Nanoparticle ; Polymerization ; Materials science ; Chain transfer ; Polymer ; Particle size ; Monomer ; Dispersion polymerization ; Radical polymerization ; Nanotechnology ; Chemical engineering Advanced Polymer Synthesis and Characterization ; Innovative Microfluidic and Catalytic Techniques Innovation ; Block Copolymer Self-Assembly
Authors: M. Gjoka | C. Sarafidis
Source: Preprints.org (preprint, 2024-01-03)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Toward Production of Cost Effective Modification of SmCo5 -Type Alloys Suitable for Permanent Magnets (Review Paper) SmCo5 constitutes one of the strongest class of permanent magnets, which exhibit enormous uniaxial magnetocrystalline anisotropy energy and have a high Curie temperature. However, the performance of SmCo5 permanent magnets is hindered by a limited energy product and relatively high supply risk. Sm is a moderately expensive element among its group, and Co is a material more expensive than Fe, making SmCo5 magnets the most expensive class of permanent magnets. Subsequently, the need for new materials, with less content in critical and thus expensive resources, is obvious. A promising path of producing new compounds that meet these requirements is the chemically modification of established materials used in PM towards the reduction of expensive resources, for example reducing Co content with transition metals (like Fe, Ni) or using as substitutes raw rare earth materials with abundance greater than their demand, like Ce and La. Important instrument to achieve these goals are theoretical calculations, like Ab-initio methods, and especially DFT based calculations in predicting the possible stable RE-TM intermetallic compounds and their magnetic properties. This review aims to present the progress of recent years in the production of improved SmCo5 type magnets. Magnet ; Magnetocrystalline anisotropy ; Materials science ; Intermetallic ; Raw material ; Curie temperature ; Condensed matter physics ; Magnetic anisotropy ; Metallurgy ; Mechanical engineering ; Ferromagnetism ; Alloy ; Magnetic field ; Chemistry ; Physics ; Magnetization ; Engineering Magnetic Properties of Alloys ; Superconducting Materials and Applications ; Electric Motor Design and Analysis
Authors: Jordane Silva Rodrigues | Pedro Brandão | Sofia O. D. Duarte | Izabela Boueri da Silveira | M. Fátima Leite | Max Pereira Gonçalves | Fernanda Guerra Lima Medeiros Borsagli | Pedro Fonte
Source: Pharmaceutics (article, 2024-11-22)
Field: Materials Science — Materials Chemistry

Sustainable Carbon Dots Loaded into Carboxymethylcellulose Based Hydrogels for Uterine Cancer Bioimaging <b>Background/Objectives</b>: The development of innovative materials for disease diagnostics and therapeutics is a fast-growing area of scientific research. In this work, we report the development of innovative hydrogels incorporating carbon dots (Cdots) for bioimaging purposes. <b>Methods</b>: The Cdots were prepared using a sustainable and low-cost process, starting with an underused fiber from the Brazilian semiarid region. Spectroscopy analysis (Fourier transform infrared spectroscopy, X-ray photoelectron spectroscopy, UV-visible spectroscopy), X-ray diffraction, photoluminescence, zeta potential, scanning electron microscopy, and transmission electron microscopy were used to characterize these hydrogels. In addition, biocompatibility using the resazurin assay and cellular uptake by confocal microscopy were evaluated. <b>Results</b>: Our results showed that the Cdots changed the structure and crystallinity of hydrogels, mainly due to heat treatment. In addition, hydrogels' chemical groups suffer red and blue shifts following the Cdots incorporation. Moreover, the Cdots were homogeneously incorporated into the hydrogel matrix. Importantly, the cytotoxicity levels were maintained above 90% (<i>p</i> < 0.01), and cellular uptake studies using HeLa cells demonstrated intracellular fluorescence of both the Cdots and hydrogels after incubation. Additionally, the concentration of Cdots within hydrogels significantly affected fluorescence intensity, even compared with pure Cdots. <b>Conclusions</b>: These results showcase the potential for these hydrogels to be further developed as biomarkers and therapeutic biomaterials for women's health. Self-healing hydrogels ; Biocompatibility ; Materials science ; Nanotechnology ; Fourier transform infrared spectroscopy ; Crystallinity ; Resazurin ; Zeta potential ; Chemical engineering ; Biomedical engineering ; Chemistry ; Nuclear chemistry ; Nanoparticle ; Polymer chemistry ; Medicine ; Composite material ; Biochemistry Carbon and Quantum Dots Applications ; Graphene and Nanomaterials Applications ; Quantum Dots Synthesis And Properties
Authors: Jia-Jun Tang | Mengyang Zhao | Ying-Jun Lin | Li‐Hua Yang | Long‐Yong Xie
Source: Molecules (article, 2024-02-25)
Field: Chemistry — Organic Chemistry

Persulfate-Promoted Carbamoylation/Cyclization of Alkenes: Synthesis of Amide-Containing Quinazolinones The incorporation of amide groups into biologically active molecules has been proven to be an efficient strategy for drug design and discovery. In this study, we present a simple and practical method for the synthesis of amide-containing quinazolin-4(3<i>H</i>)-ones under transition-metal-free conditions. This is achieved through a carbamoyl-radical-triggered cascade cyclization of N3-alkenyl-tethered quinazolinones. Notably, the carbamoyl radical is generated in situ from the oxidative decarboxylative process of oxamic acids in the presence of (NH<sub>4</sub>)<sub>2</sub>S<sub>2</sub>O<sub>8</sub>. Amide ; Chemistry ; Persulfate ; Combinatorial chemistry ; Ammonium persulfate ; Radical cyclization ; Organic chemistry ; Catalysis Quinazolinone synthesis and applications ; Advanced Synthetic Organic Chemistry ; Catalytic C–H Functionalization Methods
Authors: Yujuan Yang | Shuya Guo | Shuhua Li | Yufang Wu | Zhiwei Qiao
Source: Nanomaterials (article, 2024-01-31)
Field: Chemistry — Inorganic Chemistry

Topological Data Analysis Combined with High-Throughput Computational Screening of Hydrophobic Metal–Organic Frameworks: Application to the Adsorptive Separation of C3 Components The shape and topology of pores have significant impacts on the gas storage properties of nanoporous materials. Metal-organic frameworks (MOFs) are ideal materials with which to tailor to the needs of specific applications, due to properties such as their tunable structure and high specific surface area. It is, therefore, particularly important to develop descriptors that accurately identify the topological features of MOF pores. In this work, a topological data analysis method was used to develop a topological descriptor, based on the pore topology, which was combined with the Extreme Gradient Boosting (XGBoost) algorithm to predict the adsorption performance of MOFs for methane/ethane/propane. The final results show that this descriptor can accurately predict the performance of MOFs, and the introduction of the topological descriptor also significantly improves the accuracy of the model, resulting in an increase of up to 17.55% in the <i>R</i><sup>2</sup> value of the model and a decrease of up to 46.1% in the RMSE, compared to commonly used models that are based on the structural descriptor. The results of this study contribute to a deeper understanding of the relationship between the performance and structure of MOFs and provide useful guidelines and strategies for the design of high-performance separation materials. Metal-organic framework ; Nanoporous ; Topology (electrical circuits) ; Materials science ; Adsorption ; Propane ; Computer science ; Biological system ; Nanotechnology ; Chemistry ; Mathematics ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Medical Imaging Techniques and Applications ; Topological and Geometric Data Analysis