jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Gregory R. Lumpkin | Yingjie Zhang | Tao Wei | Zhiyang Wang | Daniel T. Oldfield | Rongkun Zheng
Source: Inorganic Chemistry (article, 2021-08-27)
Field: Chemistry — Inorganic Chemistry

Hydrothermal Syntheses of Uranium Oxide Hydrate Materials with Sm(III) Ions: pH-Driven Diversities in Structures and Morphologies and Sm-Doped Porous Uranium Oxides Derived from Their Thermal Decompositions We report the hydrothermal syntheses of three uranyl oxide hydroxy-hydrate (UOH) materials containing Sm(III) ions (<b>UOH-Sm</b>) by controlling the solution pH and a new way to make Sm-doped porous uranium oxides with different U-to-Sm atomic ratios via their thermal decompositions. While layer-structured <b>UOH-Sm</b> phases with U-to-Sm atomic ratios of 1 (<b>UOH-Sm1</b>) and 4 (<b>UOH-Sm2</b>) were obtained from the reaction of schoepite and samarium nitrate with final solution pH values of over 4, similar reactions without pH adjustment with final solution pH values of less than 4 led to the formation of a uranyl oxide framework (<b>UOF-Sm</b>) with a U-to-Sm atomic ratio of 5.5. The crystal structure of compound <b>UOF-Sm</b> was revealed with synchrotron single-crystal X-ray diffraction and confirmed with transmission electron microscopy. The two-dimensional uranyl oxide hydroxide layers, similar to that for β-U<sub>3</sub>O<sub>8</sub>, are linked by double pentagonal uranyl polyhedra to form a three-dimensional framework with Sm(III) ions in the channels. Scanning electron microscopy characterization revealed nanoplate crystal morphologies for the two <b>UOH-Sm</b> phases, in contrast to the needle morphology for <b>UOF-Sm</b>. Subsequent thermal treatments led to the formation of Sm-doped uranium oxides, maintaining the original crystal shapes and U-to-Sm ratios but with nanopores. This work demonstrated that the hydrothermal synthesis conditions, especially fine-tuning of the solution pH, have a significant impact on the uranium hydrolysis, thus leading to well-defined products. This will facilitate the targeted syntheses of UOH phases with lanthanide (Ln) ions and explore the subsequent applications of these materials and Ln-doped porous uranium oxides as potential nuclear or functional materials. Uranyl ; Chemistry ; Uranium ; Hydrothermal synthesis ; Hydroxide ; Oxide ; Hydrate ; Inorganic chemistry ; Hydrothermal circulation ; Crystallography ; Nuclear chemistry ; Chemical engineering ; Ion ; Materials science ; Organic chemistry ; Metallurgy Radioactive element chemistry and processing ; Nuclear Materials and Properties ; Nuclear materials and radiation effects
Authors: Qurat ul Ain Asif | Akhtar Hussain | Azeem Ghulam Nabi | Muhammad Tayyab | Hafiz Muhammad Rafique
Source: Journal of Molecular Modeling (article, 2021-01-08)
Field: Materials Science — Materials Chemistry

Computational study of X-doped hexagonal boron nitride (h-BN): structural and electronic properties (X = P, S, O, F, Cl) Dopant ; Doping ; Materials science ; Ab initio ; Monolayer ; Band gap ; Boron nitride ; Boron ; Nitride ; Electronic structure ; Hexagonal boron nitride ; Wide-bandgap semiconductor ; Ab initio quantum chemistry methods ; Direct and indirect band gaps ; Electronic band structure ; Computational chemistry ; Crystallography ; Nanotechnology ; Condensed matter physics ; Optoelectronics ; Chemistry ; Molecule ; Physics ; Layer (electronics) Graphene research and applications ; 2D Materials and Applications ; Boron and Carbon Nanomaterials Research
Authors: Giordano Perini | Francesca Giulimondi | Valentina Palmieri | Alberto Augello | Luca Digiacomo | Erica Quagliarini | Daniela Pozzi | Massimiliano Papi | Giulio Caracciolo
Source: Pharmaceutics (article, 2021-03-12)
Field: Materials Science — Biomaterials

Inhibiting the Growth of 3D Brain Cancer Models with Bio-Coronated Liposomal Temozolomide Nanoparticles (NPs) have emerged as an effective means to deliver anticancer drugs into the brain. Among various forms of NPs, liposomal temozolomide (TMZ) is the drug-of-choice for the treatment and management of brain tumours, but its therapeutic benefit is suboptimal. Although many possible reasons may account for the compromised therapeutic efficacy, the inefficient tumour penetration of liposomal TMZ can be a vital obstacle. Recently, the protein corona, i.e., the layer of plasma proteins that surround NPs after exposure to human plasma, has emerged as an endogenous trigger that mostly controls their anticancer efficacy. Exposition of particular biomolecules from the corona referred to as protein corona fingerprints (PCFs) may facilitate interactions with specific receptors of target cells, thus, promoting efficient internalization. In this work, we have synthesized a set of four TMZ-encapsulating nanomedicines made of four cationic liposome (CL) formulations with systematic changes in lipid composition and physical-chemical properties. We have demonstrated that precoating liposomal TMZ with a protein corona made of human plasma proteins can increase drug penetration in a 3D brain cancer model derived from U87 human glioblastoma multiforme cell line leading to marked inhibition of tumour growth. On the other side, by fine-tuning corona composition we have also provided experimental evidence of a non-unique effect of the corona on the tumour growth for all the complexes investigated, thus, clarifying that certain PCFs (i.e., APO-B and APO-E) enable favoured interactions with specific receptors of brain cancer cells. Reported results open new perspectives into the development of corona-coated liposomal drugs with enhanced tumour penetration and antitumour efficacy. Temozolomide ; Liposome ; U87 ; Nanomedicine ; Chemistry ; Internalization ; Pharmacology ; Drug ; Cancer research ; Brain tumor ; Brain cancer ; Receptor ; Glioblastoma ; Medicine ; Cancer ; Nanotechnology ; Materials science ; Nanoparticle ; Biochemistry ; Pathology ; Internal medicine Nanoparticle-Based Drug Delivery ; Gold and Silver Nanoparticles Synthesis and Applications ; Nanoplatforms for cancer theranostics
Authors: Jack Devonport | Lauren Sully | A.K. Boudalis | Storm Hassell‐Hart | Matthew C. Leech | Kevin Lam | Alaa Abdul‐Sada | Graham J. Tizzard | Simon J. Coles | John Spencer | Alfredo Vargas | George E. Κostakis
Source: JACS Au (article, 2021-10-06)
Field: Chemistry — Organic Chemistry

Room-Temperature Cu(II) Radical-Triggered Alkyne C–H Activation A dimeric Cu(II) complex [Cu(II)<sub>2</sub>L<sub>2</sub>(μ<sub>2</sub>-Cl)Cl] (<b>1</b>) built from an asymmetric tridentate ligand (2-(((2-aminocyclohexyl)imino)methyl)-4,6-di-<i>tert</i>-butylphenol) and weakly coordinating anions has been synthesized and structurally characterized. In dichloromethane solution, <b>1</b> exists in a monomeric [Cu(II)LCl] (<b>1'</b>) (85%)-dimeric (<b>1</b>) (15%) equilibrium, and cyclic voltammetry (CV) and electron paramagnetic resonance (EPR) studies indicate structural stability and redox retention. Addition of phenylacetylene to the CH<sub>2</sub>Cl<sub>2</sub> solution populates <b>1'</b> and leads to the formation of a transient radical species. Theoretical studies support this notion and show that the radical initiates an alkyne C-H bond activation process via a four-membered ring (Cu(II)-O···H-C<sub>alkyne</sub>) intermediate. This unusual C-H activation method is applicable for the efficient synthesis of propargylamines, without additives, within 16 h, at low loadings and in noncoordinating solvents including late-stage functionalization of important bioactive molecules. Single-crystal X-ray diffraction studies, postcatalysis, confirmed the framework's stability and showed that the metal center preserves its oxidation state. The scope and limitations of this unconventional protocol are discussed. Chemistry ; Electron paramagnetic resonance ; Alkyne ; Dichloromethane ; Cyclic voltammetry ; Crystallography ; Ligand (biochemistry) ; Redox ; Monomer ; Photochemistry ; Medicinal chemistry ; Polymer chemistry ; Stereochemistry ; Inorganic chemistry ; Solvent ; Electrochemistry ; Physical chemistry ; Organic chemistry ; Catalysis Catalytic C–H Functionalization Methods ; Oxidative Organic Chemistry Reactions ; Radical Photochemical Reactions
Authors: Sabrina Spiller | Franziska Clauder | Kathrin Bellmann‐Sickert | Annette G. Beck‐Sickinger
Source: Biological Chemistry (review, 2021-08-15)
Field: Materials Science — Surfaces, Coatings and Films

Improvement of wound healing by the development of ECM-inspired biomaterial coatings and controlled protein release Implant design has evolved from biochemically inert substrates, minimizing cell and protein interaction, towards sophisticated bioactive substrates, modulating the host response and supporting the regeneration of the injured tissue. Important aspects to consider are the control of cell adhesion, the discrimination of bacteria and non-local cells from the desired tissue cell type, and the stimulation of implant integration and wound healing. Here, the extracellular matrix acts as a role model providing us with inspiration for sophisticated designs. Within this scope, small bioactive peptides have proven to be miscellaneously deployable for the mediation of surface, cell and matrix interactions. Combinations of adhesion ligands, proteoglycans, and modulatory proteins should guide multiple aspects of the regeneration process and cooperativity between the different extracellular matrix components, which bears the chance to maximize the therapeutic efficiency and simultaneously lower the doses. Hence, efforts to include multiple of these factors in biomaterial design are well worth. In the following, multifunctional implant coatings based on bioactive peptides are reviewed and concepts to implement strong surface anchoring for stable cell adhesion and a dynamic delivery of modulator proteins are discussed. Extracellular matrix ; Biomaterial ; Wound healing ; Cell adhesion ; Adhesion ; Regeneration (biology) ; Cell biology ; Chemistry ; Tissue engineering ; Nanotechnology ; Surface modification ; Cell ; Biomedical engineering ; Materials science ; Biochemistry ; Biology ; Immunology ; Medicine Polymer Surface Interaction Studies ; Peptidase Inhibition and Analysis ; Silk-based biomaterials and applications
Authors: Oscar A. Lenis-Rojas | Sandra Cordeiro | Marta Horta-Meireles | Jhonathan A. A. Fernández | Sabela F. Vila | Juan A. Rubiolo | Pablo Cabezas‐Sainz | Laura Sánchez | Alexandra R. Fernandes | Beatriz Royo
Source: Molecules (article, 2021-09-12)
Field: Chemistry — Organic Chemistry

N-Heterocyclic Carbene Iron Complexes as Anticancer Agents: In Vitro and In Vivo Biological Studies Cisplatin and its derivatives are commonly used in chemotherapeutic treatments of cancer, even though they suffer from many toxic side effects. The problems that emerge from the use of these metal compounds led to the search for new complexes capable to overcome the toxic side effects. Here, we report the evaluation of the antiproliferative activity of Fe(II) cyclopentadienyl complexes bearing <i>n</i>-heterocyclic carbene ligands in tumour cells and their in vivo toxicological profile. The in vitro antiproliferative assays demonstrated that complex <b>Fe1</b> displays the highest cytotoxic activity both in human colorectal carcinoma cells (HCT116) and ovarian carcinoma cells (A2780) with IC<sub>50</sub> values in the low micromolar range. The antiproliferative effect of <b>Fe1</b> was even higher than cisplatin. Interestingly, <b>Fe1</b> showed low in vivo toxicity, and in vivo analyses of <b>Fe1</b> and <b>Fe2</b> compounds using colorectal HCT116 zebrafish xenograft showed that both reduce the proliferation of human HCT116 colorectal cancer cells in vivo. In vivo ; Cisplatin ; Chemistry ; In vitro ; Cancer research ; Cytotoxic T cell ; Colorectal cancer ; Cancer cell ; Pharmacology ; Cancer ; Biochemistry ; Biology ; Medicine ; Internal medicine ; Chemotherapy N-Heterocyclic Carbenes in Organic and Inorganic Chemistry ; Ferrocene Chemistry and Applications ; Metal complexes synthesis and properties
Authors: Shahbaz Ahmad | Michæl Bühl
Source: Physical Chemistry Chemical Physics (article, 2021-01-01)
Field: Chemistry — Organic Chemistry

Computational modelling of Pd-catalysed alkoxycarbonylation of alkenes and alkynes This perspective highlights the computational modelling of alkene and alkyne alkoxycarbonylation at palladium catalysts. We cover studies on Pd-catalysed alkoxycarbonylation of alkenes with bidentate diphosphine ligands, which reveal a hydride pathway is operating with an intermolecular alcoholysis step, where explicit solvation is mandatory to estimate the overall barriers correctly and model alcoholysis/copolymerisation selectivities. Subsequently, we discuss Pd-catalysed alkyne alkoxycarbonylation with P,N-chelating ligands, where an in situ base mechanism is operating involving ketene-type intermediates. We also discuss catalyst poisoning due to allene and designing a potential new catalyst tolerant towards allene poisoning. Homogeneous ; Catalysis ; Computation ; Homogeneous catalysis ; Chemistry ; Computational chemistry ; Palladium ; Biochemical engineering ; Computer science ; Combinatorial chemistry ; Organic chemistry ; Physics ; Thermodynamics ; Engineering ; Algorithm Organometallic Complex Synthesis and Catalysis ; Carbon dioxide utilization in catalysis ; Asymmetric Hydrogenation and Catalysis
Authors: Rok Simič | Nicholas D. Spencer
Source: Tribology Letters (article, 2021-06-02)
Field: Materials Science — Surfaces, Coatings and Films

Controlling the Friction of Gels by Regulating Interfacial Oxygen During Polymerization Hydrogel surfaces are of great interest in applications ranging from cell scaffolds and transdermal drug-delivery patches to catheter coatings and contact lenses. In this work, we propose a method to control the surface structure of hydrogels, thereby tailoring their frictional properties. The method is based on oxygen inhibition of the free-radical polymerization reaction during synthesis and enables (i) control of friction over more than an order in magnitude and (ii) spatial control of friction as either a continuous gradient or a distinct pattern. The presented method has successfully been applied to acrylamide-, diacrylate- and methacrylate-based gels, illustrating the universality of the presented method, and its potential use in the above-mentioned applications. Materials science ; Self-healing hydrogels ; Transdermal ; Methacrylate ; Polymerization ; Radical polymerization ; Oxygen ; Nanotechnology ; Composite material ; Chemical engineering ; Polymer chemistry ; Polymer ; Organic chemistry ; Chemistry Polymer Surface Interaction Studies ; Adhesion, Friction, and Surface Interactions ; Hydrogels: synthesis, properties, applications
Authors: Isabel Oliveira | Diogo Fernandes | F. Raquel Maia | Raphaël F. Canadas | Rui L. Reis | Joaquím M. Oliveira
Source: Pharmaceutics (article, 2021-07-21)
Field: Materials Science — Polymers and Plastics

Bioengineered Nanoparticles Loaded-Hydrogels to Target TNF Alpha in Inflammatory Diseases Rheumatoid Arthritis (RA) is an incurable autoimmune disease that promotes the chronic impairment of patients' mobility. For this reason, it is vital to develop therapies that target early inflammatory symptoms and act before permanent articular damage. The present study offers two novel therapies based in advanced drug delivery systems for RA treatment: encapsulated chondroitin sulfate modified poly(amidoamine) dendrimer nanoparticles (NPs) covalently bonded to monoclonal anti-TNF α antibody in both Tyramine-Gellan Gum and Tyramine-Gellan Gum/Silk Fibroin hydrogels. Using pro-inflammatory THP-1 (i.e., human monocytic cell line), the therapy was tested in an inflammation in vitro model under both static and dynamic conditions. Firstly, we demonstrated effective NP-antibody functionalization and TNF-α capture. Upon encapsulation, the NPs were released steadily over 21 days. Moreover, in static conditions, the approaches presented good anti-inflammatory activity over time, enabling the retainment of a high percentage of TNF α. To mimic the physiological conditions of the human body, the hydrogels were evaluated in a dual-chamber bioreactor. Dynamic in vitro studies showed absent cytotoxicity in THP-1 cells and a significant reduction of TNF-α in suspension over 14 days for both hydrogels. Thus, the developed approach showed potential for use as personalized medicine to obtain better therapeutic outcomes and decreased adverse effects. Self-healing hydrogels ; Gellan gum ; Pharmacology ; Drug delivery ; Chemistry ; In vitro ; Tumor necrosis factor alpha ; Curcumin ; Inflammation ; Fibroin ; Medicine ; Immunology ; Materials science ; Biochemistry ; SILK Dendrimers and Hyperbranched Polymers ; Proteoglycans and glycosaminoglycans research ; Advanced Drug Delivery Systems
Authors: Jielin Wang | Aranit Harizaj | Yongbo Wu | Xiaofang Jiang | Toon Brans | Juan C. Fraire | Julián Mejía Morales | Stefaan C. De Smedt | Zhilie Tang | Ranhua Xiong | Kevin Braeckmans
Source: Nanoscale (article, 2021-01-01)
Field: Materials Science — Biomaterials

Black phosphorus mediated photoporation: a broad absorption nanoplatform for intracellular delivery of macromolecules Nanoparticle-sensitized photoporation for intracellular delivery of external compounds usually relies on the use of spherical gold nanoparticles as sensitizing nanoparticles. As they need stimulation with visible laser light, they are less suited for transfection of cells in thick biological tissues. In this work, we have explored black phosphorus quantum dots (BPQDs) as alternative sensitizing nanoparticles for photoporation with a broad and uniform absorption spectrum from the visible to the near infra-red (NIR) range. We demonstrate that BPQD sensitized photoporation allows efficient intracellular delivery of both siRNA (>80%) and mRNA (>40%) in adherent cells as well as in suspension cells. Cell viability remained high (>80%) irrespective of whether irradiation was performed with visible (532 nm) or near infrared (800 nm) pulsed laser light. Finally, as a proof of concept, we used BPQD sensitized photoporation to deliver macromolecules in cells with thick phantom tissue in the optical path. NIR laser irradiation resulted in only 1.3× reduction in delivery efficiency as compared to photoporation without the phantom gel, while with visible laser light the delivery efficiency was reduced 2×. Intracellular ; Materials science ; Irradiation ; Nanoparticle ; Visible spectrum ; Absorption (acoustics) ; Laser ; Colloidal gold ; Biophysics ; Macromolecule ; Transfection ; Nanotechnology ; Optoelectronics ; Chemistry ; Optics ; Biochemistry Electrospun Nanofibers in Biomedical Applications ; RNA Interference and Gene Delivery ; Tissue Engineering and Regenerative Medicine
Authors: Juraj Piešťanský | Michaela Matušková | Ivana Čižmárová | Dominika Olešová | Peter Mikuš
Source: International Journal of Molecular Sciences (article, 2021-07-31)
Field: Chemistry — Spectroscopy

Determination of Branched-Chain Amino Acids in Food Supplements and Human Plasma by a CE-MS/MS Method with Enhanced Resolution In the presented study, a capillary electrophoresis-mass spectrometry method combining high separation efficiency and sensitive detection has been developed and validated, for the first time, to quantify branched chain amino acids (valine, isoleucine, leucine) in commercial food and sport supplement samples and human plasma samples. The separations were performed in a bare fused silica capillary. The background electrolyte was composed of 500 mM formic acid with pH 2.0. The plasma sample pretreatment was realized by simple protein precipitation with acetonitrile. Injection of a short zone of highly basic electrolyte before the sample injection and application of the negative pressure on the separation were accompanied by enhanced resolution of the isobaric amino acids-isoleucine and leucine. The developed method was characterized by favorable validation parameters, such as linearity (r<sup>2</sup> > 0.99), accuracy and precision, the limit of detection, lower limit of quantification, or robustness. These parameters were more than sufficient for the quantification of branched chain amino acids in various samples. The determined concentrations of branched chain amino acids in food and sports supplements were in very good agreement with the content declared by the manufacturer. The investigated concentrations of branched chain amino acids were in the range 294.68-359.24 µM for valine, 91.76-95.67 µM for isoleucine, and 196.78-251.24 µM for leucine. These concentrations fall within the physiological limits. The developed CE-MS/MS method represents a suitable alternative to traditional approaches used in branched chain amino acid quality control and bioanalysis. Isoleucine ; Chemistry ; Valine ; Chromatography ; Leucine ; Amino acid ; Capillary electrophoresis ; Detection limit ; Protein precipitation ; Branched-chain amino acid ; Mass spectrometry ; Biochemistry Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies ; Microfluidic and Capillary Electrophoresis Applications
Authors: Dennis Zywitzki | Raoul Schaper | Engin Çiftyürek | Jan‐Lucas Wree | Dereje H. Taffa | Daniel M. Baier | Detlef Rogalla | Yujiao Li | Michael Meischein | Alfred Ludwig | Zheshen Li | Klaus Schierbaum | Michael Wark | Anjana Devi
Source: Advanced Materials Interfaces (article, 2021-09-24)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Chemical Vapor Deposition of Cobalt and Nickel Ferrite Thin Films: Investigation of Structure and Pseudocapacitive Properties Abstract Transition metal ferrites, such as CoFe 2 O 4 (CFO) and NiFe 2 O 4 (NFO), have gained increasing attention as potential materials for supercapacitors. Since chemical vapor deposition (CVD) offers advantages like interface quality to the underlying substrates and the possibility for coverage of 3D substrates, two CVD processes are reported for CFO and NFO. Growth rates amount to 150 to 200 nm h −1 and yield uniform, dense, and phase pure spinel ferrite films according to X‐ray diffraction (XRD), Raman spectroscopy, Rutherford backscattering spectrometry and nuclear reaction analysis (RBS/NRA) and scanning electron microscopy (SEM). Atom probe tomography (APT) and synchrotron X‐ray photoelectron spectroscopy (XPS) give insights into the vertical homogeneity and oxidation states in the CFO films. Cation disorder of CFO is analyzed for the first time from synchrotron‐based XPS. NFO is analyzed via lab‐based XPS. Depositions on conducting Ni and Ti substrates result in electrodes with pseudocapacitive behavior, as evidenced by cyclovoltammetry (CV) experiments. The interfacial capacitances of the electrodes are up to 185 µF cm −2 . Materials science ; Cobalt ; Nickel ; Chemical vapor deposition ; Cobalt ferrite ; Thin film ; Chemical engineering ; Ferrite (magnet) ; Metallurgy ; Deposition (geology) ; Nanotechnology ; Composite material Supercapacitor Materials and Fabrication ; Advancements in Battery Materials ; ZnO doping and properties