jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Singaravel Anandhar Salai Sivasundari | Rathinam Senthamarai | M. Chitra Devi | L. Rajendran | Michael E. G. Lyons
Source: Electrochem (article, 2022-08-26)
Field: Chemistry — Electrochemistry

Modelling of Irreversible Homogeneous Reaction on Finite Diffusion Layers The mathematical model proposed by Chapman and Antano (Electrochimica Acta, 56 (2010), 128–132) for the catalytic electrochemical–chemical (EC’) processes in an irreversible second-order homogeneous reaction in a microelectrode is discussed. The mass-transfer boundary layer neighbouring an electrode can contribute to the electrode’s measured AC impedance. This model can be used to analyse membrane-transport studies and other instances of ionic transport in semiconductors and other materials. Two efficient and easily accessible analytical techniques, AGM and DTM, were used to solve the steady-state non-linear diffusion equation’s infinite layers. Herein, we present the generalized approximate analytical solution for the solute, product, and reactant concentrations and current for the small experimental values of kinetic and diffusion parameters. Using the Matlab/Scilab program, we also derive the numerical solution to this problem. The comparison of the analytical and numerical/computational results reveals a satisfactory level of agreement. Diffusion ; Microelectrode ; Homogeneous ; Mass transfer ; Electrochemistry ; Electrode ; Thermodynamics ; Diffusion layer ; Ionic bonding ; MATLAB ; Boundary value problem ; Materials science ; Mechanics ; Steady state (chemistry) ; Chemistry ; Physics ; Computer science ; Mathematics ; Mathematical analysis ; Physical chemistry ; Ion Electrochemical Analysis and Applications ; Spectroscopy and Quantum Chemical Studies ; Conducting polymers and applications
Authors: Yong Lin | Baijun Yan | Yongpeng Wen | Ziqing Liang | Timo Fabritius | Qifeng Shu
Source: Journal of the American Ceramic Society (article, 2022-01-15)
Field: Materials Science — Materials Chemistry

Dissolution behavior of silica in molten CaO–SiO <sub>2</sub> –Fe <sub>2</sub> O <sub>3</sub> –MgO–MnO slag Abstract The modification of basic oxygen furnace (BOF) slag by adding silica can improve the properties of BOF slag for applications in the cement industry. The rapid dissolution of silica is essential to hot slag modification. In this work, the dissolution behavior of silica in the molten CaO–SiO 2 –Fe 2 O 3 –MgO–MnO system as synthetic BOF slag was investigated by using the traditional rotating cylinder technique. Effects of rotation speed, temperature, immersion time, and slag basicity on the silica dissolution were studied. Scanning electron microscopy equipped with energy dispersive spectrometer (SEM‐EDS) and FactSage simulations were employed to reveal the dissolution mechanism. It was found that the dissolution of the silica rod was affected by both the thermodynamic driving force and the slag viscosity. The silica dissolution rate in molten CaO–SiO 2 –Fe 2 O 3 –MgO–MnO slag increased with increasing the rotation speed and temperature, but first increased and then decreased when decreasing the slag basicity from 2.5 to 1.5. A linear correlation between the logarithm of the dissolution rate and the logarithm of cylinder periphery velocity with a slope of 0.44 was observed, indicating the mass transfer within the boundary layer as the dissolution rate determining step. A direct dissolution way was found during the dissolution of silica in molten CaO–SiO 2 –Fe 2 O 3 –MgO–MnO slag. Dissolution ; Slag (welding) ; Materials science ; Metallurgy ; Ground granulated blast-furnace slag ; Chemical engineering ; Mineralogy ; Chemistry ; Cement Magnesium Oxide Properties and Applications ; Metallurgical Processes and Thermodynamics ; Concrete and Cement Materials Research
Authors: Frédéric Soisson | Maylise Nastar
Source: MRS Communications (article, 2022-10-06)
Field: Materials Science — Materials Chemistry

Atomistic simulations of diffusive phase transformations with non-conservative point defects Microstructure ; Materials science ; Kinetic Monte Carlo ; Diffusion ; Thermodynamics ; Thermal equilibrium ; Chemical physics ; Lattice diffusion coefficient ; Crystallographic defect ; Lattice (music) ; Phase (matter) ; Kinetics ; Monte Carlo method ; Statistical physics ; Condensed matter physics ; Metallurgy ; Effective diffusion coefficient ; Physics ; Classical mechanics Nuclear Materials and Properties ; Fusion materials and technologies ; Intermetallics and Advanced Alloy Properties
Authors: AbdelHameed Selim | Fatma El-Hag | Reem T. Attia | Said Shedid | Mohamed El‐Gazzar
Source: Egyptian Journal of Chemistry (article, 2022-07-01)
Field: Chemistry — Organic Chemistry

Synthesis, characterization, docking studies and anti-inflammatory activity of new safe NSAIDs agent based on Ibuprofen phenylalanine derivatives Ibuprofen phenylalanine derivatives 1-17 as new safe nonsteroidal anti-inflammatory drugs (NSAIDs) agents were synthesized and characterized depending on spectroscopic and analytical analyses. Starting from reaction between ibuprofen with PABA to have fussed derivative 1 that reacted with phenylalanine followed by hydrazine, ammonium thiocyanate, urea derivatives to afford the new compounds. For investigated drugs 1-17, molecular docking was done at the cyclooxygenase-2 (COX-2) active site. For the purpose of discussing binding affinity, the position with the lowest root-mean square deviation (RMSD) has been chosen. The binding interaction was enhanced by adding a hydrazide fragment to the parent molecule, as shown in the docking technique. Compounds 5, 6, 12, 16 and 17 were investigated as anti-inflammatory and analgesic drugs. Using a carrageenan-induced mice of hind paw edoema, we investigated the synthesized compounds' potential anti-inflammatory activity in contrast to their parent molecule, ibuprofen. The antinociceptive and the ulcerogenic effect of the synthesized compounds have been measure. Compounds 5 and 6 are the best drug analogues and these compounds could be promising for anti-inflammatory agents. Ibuprofen ; Docking (animal) ; Anti-inflammatory ; Phenylalanine ; Chemistry ; Combinatorial chemistry ; Pharmacology ; Stereochemistry ; Medicine ; Amino acid ; Biochemistry Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds ; Synthesis and Reactions of Organic Compounds
Authors: Daniel C. Salgueiro | K. Benjamin | Ilia A. Guzei | Pablo García‐Reynaga | Daniel J. Weix
Source: Angewandte Chemie (article, 2022-06-11)
Field: Chemistry — Organic Chemistry

Control of Redox‐Active Ester Reactivity Enables a General Cross‐Electrophile Approach to Access Arylated Strained Rings** Abstract Strained rings are increasingly important for the design of pharmaceutical candidates, but cross‐coupling of strained rings remains challenging. An attractive, but underdeveloped, approach to diverse functionalized carbocyclic and heterocyclic frameworks containing all‐carbon quaternary centers is the coupling of abundant strained‐ring carboxylic acids with abundant aryl halides. Herein we disclose the development of a nickel‐catalyzed cross‐electrophile approach that couples a variety of strained ring N ‐hydroxyphthalimide (NHP) esters, derived from the carboxylic acid in one step, with various aryl and heteroaryl halides under reductive conditions. The chemistry is enabled by the discovery of methods to control NHP ester reactivity, by tuning the solvent or using modified NHP esters, and the discovery that t‐ Bu BpyCam CN , an L2X ligand, avoids problematic side reactions. This method can be run in flow and in 96‐well plates. Electrophile ; Chemistry ; Aryl ; Reactivity (psychology) ; Halide ; Ring (chemistry) ; Combinatorial chemistry ; Ligand (biochemistry) ; Carboxylic acid ; Solvent ; Nickel ; Catalysis ; Coupling reaction ; Redox ; Organic chemistry ; Alkyl Catalytic C–H Functionalization Methods ; Catalytic Cross-Coupling Reactions ; Cyclopropane Reaction Mechanisms
Authors: Yuefei Wang | Jiwei Min | Wei Hao | Jiayu Liu | Yaoyu Liang | Rongxin Su | Gong Zhang | Wei Zhang | Wei Qi
Source: Science China Materials (article, 2022-12-28)
Field: Materials Science — Biomaterials

Peptide-based porous materials and their applications Materials science ; Porosity ; Peptide ; Porous medium ; Rational design ; Nanotechnology ; Drug delivery ; Combinatorial chemistry ; Chemical engineering ; Composite material ; Chemistry Supramolecular Self-Assembly in Materials ; Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications
Authors: Stone Woo | Eleanor M. Landwehr | Ryan A. Shenvi
Source: Tetrahedron (article, 2022-10-05)
Field: Chemistry — Organic Chemistry

Synthesis of psychotropic alkaloids from Galbulimima Chemistry ; Natural product ; Chemical space ; Perspective (graphical) ; Natural (archaeology) ; Drug discovery ; Psychology ; Cognitive science ; Stereochemistry ; Computer science ; Artificial intelligence ; Biochemistry Chemical synthesis and alkaloids ; Alkaloids: synthesis and pharmacology ; Asymmetric Synthesis and Catalysis
Authors: Hilda Aprilia Wisnuwardhani | Slamet Ibrahim | Rino R. Mukti | Sophi Damayanti
Source: Scientia Pharmaceutica (article, 2022-09-07)
Field: Chemistry — Analytical Chemistry

Molecularly-Imprinted SERS: A Potential Method for Bioanalysis The most challenging step in developing bioanalytical methods is finding the best sample preparation method. The matrix interference effect of biological sample become a reason of that. Molecularly imprinted SERS become a potential analytical method to be developed to answer this challenge. In this article, we review recent progress in MIP SERS application particularly in bioanalysis. Begin with the explanation about molecular imprinting technique and component, SERS principle, the combination of MIP SERS, and follow by various application of MIP SERS for analysis. Finally, the conclusion and future perspective were also discussed. Bioanalysis ; Nanotechnology ; Molecularly imprinted polymer ; Molecular imprinting ; Complex matrix ; Computer science ; Biochemical engineering ; Chemistry ; Materials science ; Chromatography ; Engineering Analytical chemistry methods development ; Identification and Quantification in Food ; Biosensors and Analytical Detection
Authors: Mohammed Asadullah Jahangir
Source:  (article, 2022-02-07)
Field: Materials Science — Materials Chemistry

Nanophytomedicine in Clinical Management: An Introductory Evidence-based Review Introduction: Herbal medicines are an important ingredient of traditional and alternative medicinal system and thus being used since ancient times. Owing to their characteristic of having lesser side effects and potential therapeutic effect they have drawn attention of pharmaceutical scientists from across the globe. Herbal medicines have now strongly captured a whooping US $62 billion market globally. Herbal medicines have been widely accepted of their potential to treat chronic diseases, low toxicity profile, cheap and wide availability etc. Methods: The Safety and efficacy of herbal drugs have played an important part in their successful commercialization. With the emergence and application of nanotechnology the bioavailability and bioactivity of herbal medicines have improved drastically. Results: Development of nano-phytomedicines by reducing their size to nano scale range, attaching it with polymers and by modifying their surface properties, solubility, permeability, eventually enhances the bioavailability of herbal formulations. Conclusion: Novel formulations like niosomes, liposomes, nanospheres, phytosomes etc. can be exploited in this area. However, novel nano-phytomedicines comes with its own pros and cons. This article extensively reviews herbal nano-medicines with its reported success and failures. Traditional medicine ; Medicine ; Niosome ; Bioavailability ; Commercialization ; Pharmacology ; Business ; Chemistry ; Marketing Nanoparticles: synthesis and applications ; Nigella sativa pharmacological applications ; Nanoparticle-Based Drug Delivery
Authors: Ying Zhang | Yingying Yu | Jie Gao
Source: Frontiers in Chemistry (review, 2022-02-04)
Field: Materials Science — Biomaterials

Supramolecular Nanomedicines of In-Situ Self-Assembling Peptides Nanomedicines provide distinct clinical advantages over traditional monomolecular therapeutic and diagnostic agents. Supramolecular nanomedicines made from <i>in-situ</i> self-assembling peptides have emerged as a promising strategy in designing and fabricating nanomedicines. <i>In-situ</i> self-assambly (SA) allows the combination of nanomedicines approach with prodrug approach, which exhibited both advantages of these strategies while addressed the problems of both and thus receiving more and more research attention. In this review, we summarized recently designed supramolecular nanomedicines of <i>in-situ</i> SA peptides in the manner of applications and design principles, and the interaction between the materials and biological environments was also discussed. Supramolecular chemistry ; Nanotechnology ; Nanomedicine ; In situ ; Prodrug ; Materials science ; Combinatorial chemistry ; Chemistry ; Medicine ; Pharmacology ; Nanoparticle ; Organic chemistry ; Molecule Supramolecular Self-Assembly in Materials ; RNA Interference and Gene Delivery ; Nanoplatforms for cancer theranostics
Authors: Fabrice Saintmont | Sébastien Hoyas | Frédéric Rosu | Valérie Gabelica | Patrick Brocorens | Pascal Gerbaux
Source: Journal of the American Society for Mass Spectrometry (article, 2022-07-24)
Field: Chemistry — Spectroscopy

Structural Characterization of Dendriplexes In Vacuo: A Joint Ion Mobility/Molecular Dynamics Investigation The combination between ion mobility mass spectrometry and molecular dynamics simulations is demonstrated for the first time to afford valuable information on structural changes undergone by dendriplexes containing ds-DNA and low-generation dendrimers when transferred from the solution to the gas phase. Dendriplex ions presenting 1:1 and 2:1 stoichiometries are identified using mass spectrometry experiments, and the collision cross sections (CCS) of the 1:1 ions are measured using drift time ion mobility experiments. Structural predictions using Molecular Dynamics (MD) simulations showed that gas-phase relevant structures, i.e., with a good match between the experimental and theoretical CCS, are generated when the global electrospray process is simulated, including the solvent molecule evaporation, rather than abruptly transferring the ions from the solution to the gas phase. The progressive migration of ammonium groups (either NH<sub>4</sub><sup>+</sup> from the buffer or protonated amines of the dendrimer) into the minor and major grooves of DNA all along the evaporation processes is shown to compact the DNA structure by electrostatic and hydrogen-bond interactions. The subsequent proton transfer from the ammonium (NH<sub>4</sub><sup>+</sup> or protonated amino groups) to the DNA phosphate groups allows creation of protonated phosphate/phosphate hydrogen bonds within the compact structures. MD simulations showed major structural differences between the dendriplexes in solution and in the gas phase, not only due to the loss of the solvent but also due to the proton transfers and the huge difference between the solution and gas-phase charge states. Chemistry ; Protonation ; Molecular dynamics ; Ion-mobility spectrometry ; Ion ; Mass spectrometry ; Molecule ; Hydrogen bond ; Chemical physics ; Electrospray ; Solvent ; Analytical Chemistry (journal) ; Computational chemistry ; Organic chemistry ; Chromatography Mass Spectrometry Techniques and Applications ; Advanced biosensing and bioanalysis techniques ; DNA and Nucleic Acid Chemistry
Authors: Nina Mertz | Frederik Bock | Jesper Østergaard | Anan Yaghmur | Susan Weng Larsen
Source: International Journal of Pharmaceutics (article, 2022-06-01)
Field: Chemistry — Organic Chemistry

Investigation of diclofenac release and dynamic structural behavior of non-lamellar liquid crystal formulations during in situ formation by UV–Vis imaging and SAXS In situ formation of high viscous inverse lyotropic non-lamellar liquid crystalline phases is a promising approach for sustained drug delivery in the joint. The in situ forming process on exposure of two diclofenac-loaded preformulations to aqueous media was characterized with respect to depot size and shape, initial release and structural transitions using UV-Vis imaging and spatially and time-resolved synchrotron small-angle X-ray scattering (SAXS). The preformulations consisted of 10 % (w/w) ethanol, 10 % (w/w) water and a binary lipid mixture of glycerol monooleate (GMO):1,2-dioleoyl-sn-glycero-3-phospho-rac-(1-glycerol) (DOPG) or GMO:medium chain triglycerides (MCT). Upon injection of preformulations into an employed injection-cell containing excess of bio-relevant medium, rapid generation of liquid crystalline depots was observed. UV-Vis images and constructed 2D SAXS maps of the injection-cell showed depots with different shapes and sizes, and features with high nanostructural heterogeneity. More extensive swelling of the GMO:DOPG-based preformulation was observed compared to the GMO:MCT-based preformulation. The UV image analysis found that a higher amount of diclofenac was released in the image area after 20 h from the GMO:MCT depot compared to the GMO:DOPG depot. The injection-cell setup employing UV-Vis imaging and synchrotron SAXS constitutes an attractive approach for evaluating the in situ forming processes of liquid crystalline depots. Small-angle X-ray scattering ; Lamellar structure ; In situ ; Glycerol ; Chemistry ; Synchrotron ; Lyotropic ; Materials science ; Chromatography ; Crystallography ; Scattering ; Liquid crystalline ; Polymer ; Organic chemistry ; Optics Surfactants and Colloidal Systems ; Advancements in Transdermal Drug Delivery ; Lipid Membrane Structure and Behavior
Authors: Kanika Bharti | J.K. Sahu | Kalyan K. Sadhu
Source: Materials Advances (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Origin of luminescence properties and synthetic methods for gold- and bimetallic gold-based nanomaterials This review covers the mechanistic origin of luminescent mono- and bimetallic gold-based nanomaterials and their syntheses by the chemical reduction of metal precursors in the presence of surface capping agents. Bimetallic strip ; Nanomaterials ; Luminescence ; Nanotechnology ; Materials science ; Metallurgy ; Optoelectronics ; Metal Nanocluster Synthesis and Applications ; Gold and Silver Nanoparticles Synthesis and Applications ; Advanced Nanomaterials in Catalysis
Authors: Anshul Sharma | Taizo Mori | Ahlam Nemati | Diana P. N. Gonçalves | Lara Querciagrossa | Claudio Zannoni | Torsten Hegmann
Source: Materials Advances (article, 2022-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

The significance of nanoparticle shape in chirality transfer to a surrounding nematic liquid crystal reporter medium This perspective reports on recent progress toward the development of an approach to a priori predict - both chirality “strength” and efficacy of chirality transfer from a chiral nanoshape solute to an achiral nematic environment. Chirality (physics) ; Liquid crystal ; Materials science ; Perspective (graphical) ; Nanoparticle ; Chemical physics ; Nanotechnology ; Optics ; Physics ; Geometry ; Optoelectronics ; Quantum mechanics ; Mathematics ; Chiral symmetry Liquid Crystal Research Advancements ; Molecular spectroscopy and chirality ; Photonic Crystals and Applications
Authors: Oliver M. Crook | Chun‐wa Chung | Charlotte M. Deane
Source: Communications Biology (article, 2022-06-15)
Field: Chemistry — Spectroscopy

Empirical Bayes functional models for hydrogen deuterium exchange mass spectrometry Hydrogen deuterium exchange mass spectrometry (HDX-MS) is a technique to explore differential protein structure by examining the rate of deuterium incorporation for specific peptides. This rate will be altered upon structural perturbation and detecting significant changes to this rate requires a statistical test. To determine rates of incorporation, HDX-MS measurements are frequently made over a time course. However, current statistical testing procedures ignore the correlations in the temporal dimension of the data. Using tools from functional data analysis, we develop a testing procedure that explicitly incorporates a model of hydrogen deuterium exchange. To further improve statistical power, we develop an empirical Bayes version of our method, allowing us to borrow information across peptides and stabilise variance estimates for low sample sizes. Our approach has increased power, reduces false positives and improves interpretation over linear model-based approaches. Due to the improved flexibility of our method, we can apply it to a multi-antibody epitope-mapping experiment where current approaches are inapplicable due insufficient flexibility. Hence, our approach allows HDX-MS to be applied in more experimental scenarios and reduces the burden on experimentalists to produce excessive replicates. Our approach is implemented in the R-package "hdxstats": https://github.com/ococrook/hdxstats . Mass spectrometry ; Bayes' theorem ; Hydrogen–deuterium exchange ; Deuterium ; Hydrogen ; Chemistry ; Computer science ; Bayesian probability ; Nuclear physics ; Physics ; Chromatography ; Artificial intelligence Mass Spectrometry Techniques and Applications ; Analytical Chemistry and Chromatography ; Advanced Chemical Sensor Technologies
Authors: Lang Liu | Yundi Zhang | Yuxin Du | Haoyue Li | Mingzhao Wang | Jianfeng Lv
Source: Frontiers in Nutrition (article, 2022-10-10)
Field: Materials Science — Biomaterials

The therapeutic effect and targets of cellulose polysaccharide on coronary heart disease (CHD) and the construction of a prognostic signature based on network pharmacology Cellulose is the first rich biological polysaccharide in nature and has many excellent properties, so it is being developed as a variety of drug carriers. Moreover, applications in drug delivery, biosensors/bioanalysis, immobilization of enzymes and cells, stem cell therapy, and skin tissue repair are also highlighted by many studies. Coronary heart disease, as one of the diseases with the highest incidence, is urgent to enhance the survival outcome and life quality of patients with coronary heart disease, whereas the mechanism of cellulose's interaction with the human body remains unclear. However, the mechanism of cellulose's interaction with the human body remains unclear. We obtained 92 genes associated with cellulose and coronary heart disease through the intersection of different databases. Ten key genes were identified: HRAS, STAT3, HSP90AA1, FGF2, VEGFA, CXCR4, TERT, IL2, BCL2L1, and CDK1. Molecular docking of the 10 genes revealed their association with their respective receptors. Analysis by KEGG and GO has discovered that these related targets were more enriched in metabolic- and activation-related functions, which further confirmed that cellulose polysaccharides can also interact with cardiovascular diseases as molecules. In the end, we screened out six key genes that were more associated with the prognosis (CDK1, HSP90AA1, CXCR4, IL2, VEGFA, and TERT) and constructed a signature, which has a good predictive effect and has significant statistical significance. Our study is the first study to explore the interaction targets of cellulose and CHD and to construct a prognostic model. Our findings provide insights for future molecular design, drug development, and clinical trials. KEGG ; Pharmacology ; Cellulose ; Medicine ; Computational biology ; Biology ; Gene ; Biochemistry ; Gene expression Advanced Cellulose Research Studies