jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Adrián García-Salvador | Alberto Katsumiti | Elena Rojas | Carol Aristimuño | M. Betanzos | Marta Martínez Moro | Sergio Moya | Felipe Goñi‐de‐Cerio
Source: Nanomaterials (article, 2021-06-16)
Field: Materials Science — Materials Chemistry

A Complete In Vitro Toxicological Assessment of the Biological Effects of Cerium Oxide Nanoparticles: From Acute Toxicity to Multi-Dose Subchronic Cytotoxicity Study Engineered nanomaterials (ENMs) are of significant relevance due to their unique properties, which have been exploited for widespread applications. Cerium oxide nanoparticles (CeO<sub>2</sub>-NPs) are one of most exploited ENM in the industry due to their excellent catalytic and multi-enzyme mimetic properties. Thus, the toxicological effects of these ENMs should be further studied. In this study, the acute and subchronic toxicity of CeO<sub>2</sub>-NPs were assessed. First, an in vitro multi-dose short-term (24 h) toxicological assessment was performed in three different cell lines: A549 and Calu3 were used to represented lung tissue and 3T3 was used as an interstitial tissue model. After that, a sub-chronic toxicity assessment (90 days) of these NPs was carried out on a realistic and well-established reconstituted primary human airway epithelial model (MucilAir™), cultured at the Air-Liquid Interface (ALI), to study the long-term effects of these particles. Results showed minor toxicity of CeO<sub>2</sub>-NPs in acute exposures. However, in subchronic exposures, cytotoxic and inflammatory responses were observed in the human airway epithelial model after 60 days of exposure to CeO<sub>2</sub>-NPs. These results suggest that acute toxicity approaches may underestimate the toxicological effect of some ENMs, highlighting the need for subchronic toxicological studies in order to accurately assess the toxicity of ENM and their cumulative effects in organisms. Toxicity ; Acute toxicity ; Nanotoxicology ; Cytotoxicity ; Cerium oxide ; Pharmacology ; Chemistry ; In vitro toxicology ; In vitro ; Medicine ; Biochemistry Advanced Nanomaterials in Catalysis ; Nanoparticles: synthesis and applications ; Graphene and Nanomaterials Applications
Authors: Christopher D. Reinkemeier | Christine Koehler | Paul F. Sauter | Nataliia V. Shymanska | Cécile Echalier | Anna Rutkowska | David W. Will | Carsten Schultz | Edward A. Lemke
Source: Chemistry - A European Journal (article, 2021-02-12)
Field: Chemistry — Organic Chemistry

Synthesis and Evaluation of Novel Ring‐Strained Noncanonical Amino Acids for Residue‐Specific Bioorthogonal Reactions in Living Cells Bioorthogonal reactions are ideally suited to selectively modify proteins in complex environments, even in vivo. Kinetics and product stability of these reactions are crucial parameters to evaluate their usefulness for specific applications. Strain promoted inverse electron demand Diels-Alder cycloadditions (SPIEDAC) between tetrazines and strained alkenes or alkynes are particularly popular, as they allow ultrafast labeling inside cells. In combination with genetic code expansion (GCE)-a method that allows to incorporate noncanonical amino acids (ncAAs) site-specifically into proteins in vivo. These reactions enable residue-specific fluorophore attachment to proteins in living mammalian cells. Several SPIEDAC capable ncAAs have been presented and studied under diverse conditions, revealing different instabilities ranging from educt decomposition to product loss due to β-elimination. To identify which compounds yield the best labeling inside living mammalian cells has frequently been difficult. In this study we present a) the synthesis of four new SPIEDAC reactive ncAAs that cannot undergo β-elimination and b) a fluorescence flow cytometry based FRET-assay to measure reaction kinetics inside living cells. Our results, which at first sight can be seen conflicting with some other studies, capture GCE-specific experimental conditions, such as long-term exposure of the ring-strained ncAA to living cells, that are not taken into account in other assays. Bioorthogonal chemistry ; Chemistry ; Fluorophore ; Förster resonance energy transfer ; Kinetics ; Combinatorial chemistry ; Fluorescence ; Biophysics ; Biochemistry ; Click chemistry ; Biology Click Chemistry and Applications ; Monoclonal and Polyclonal Antibodies Research ; Advanced Biosensing Techniques and Applications
Authors: Vinu V. Panikkattu | Anh Tran | Abhijeet S. Sinha | Eric W. Reinheimer | Emilie B. Guidez | Christer B. Aakeröy
Source: Crystal Growth & Design (article, 2021-11-09)
Field: Chemistry — Physical and Theoretical Chemistry

Traversing the Tightrope between Halogen and Chalcogen Bonds Using Structural Chemistry and Theory Adjusting the physical and chemical properties of crystalline materials by controlling their structures is highly desirable in solid-state and materials chemistry. Such control can be achieved by carefully exploiting and fine-tuning the interactions between molecules. In this work, functionalized benzochalcogenadiazole molecules capable of forming two different σ-hole interactions (halogen and chalcogen bonds) are used as building blocks to assemble crystals with distinctly different structural features. Ab initio calculations are performed in order to rationalize the crystal structures obtained and to quantify the intermolecular interactions. It is found that the structural features and the balance between different interactions, as well as the relative strength of the σ-hole interactions, are highly sensitive to the identity of the halogen and chalcogen atoms in the molecules. Both electrostatic/polarization and dispersion forces play an important role in defining the energetics of the chalcogen-bonded and halogen-bonded isomers, and by a control of the balance between these components, it is possible to precisely control the point at which one type of supramolecular architecture is favored over another. Chalcogen ; Intermolecular force ; Chemistry ; Halogen ; Chemical physics ; Supramolecular chemistry ; Molecule ; Crystallography ; Halogen bond ; Computational chemistry ; Hypervalent molecule ; Non-covalent interactions ; Atoms in molecules ; Ab initio ; London dispersion force ; Nanotechnology ; Crystal structure ; Materials science ; van der Waals force ; Hydrogen bond ; Organic chemistry Crystallography and molecular interactions ; Inorganic Fluorides and Related Compounds ; Organic and Molecular Conductors Research
Authors: Claudia Stohrer | Sam Horrell | S. Meier | Marta Sans | David von Stetten | Michael A. Hough | Adrian Goldman | Diana C. F. Monteiro | Arwen R. Pearson
Source: Acta Crystallographica Section D Structural Biology (article, 2021-01-26)
Field: Materials Science — Materials Chemistry

Homogeneous batch micro-crystallization of proteins from ammonium sulfate The emergence of X-ray free-electron lasers has led to the development of serial macromolecular crystallography techniques, making it possible to study smaller and more challenging crystal systems and to perform time-resolved studies on fast time scales. For most of these studies the desired crystal size is limited to a few micrometres, and the generation of large amounts of nanocrystals or microcrystals of defined size has become a bottleneck for the wider implementation of these techniques. Despite this, methods to reliably generate microcrystals and fine-tune their size have been poorly explored. Working with three different enzymes, L-aspartate α-decarboxylase, copper nitrite reductase and copper amine oxidase, the precipitating properties of ammonium sulfate were exploited to quickly transition from known vapour-diffusion conditions to reproducible, large-scale batch crystallization, circumventing the tedious determination of phase diagrams. Furthermore, the specific ammonium sulfate concentration was used to fine-tune the crystal size and size distribution. Ammonium sulfate is a common precipitant in protein crystallography, making these findings applicable to many crystallization systems to facilitate the production of large amounts of microcrystals for serial macromolecular crystallography experiments. Crystallization ; Ammonium sulfate ; Protein crystallization ; Macromolecule ; Chemistry ; Crystal (programming language) ; Supersaturation ; Chemical engineering ; Materials science ; Crystallography ; Chromatography ; Organic chemistry ; Biochemistry Enzyme Structure and Function ; Protein Structure and Dynamics ; Biochemical and Molecular Research
Authors: Mumtaj Shah | Taraknath Das | Prasenjit Mondal
Source: Fuel (article, 2021-12-01)
Field: Materials Science — Materials Chemistry

Development of nanocrystalline mesoporous Pt promoted Co-based catalysts for carbon dioxide reforming of methane Syngas ; Carbon dioxide reforming ; Catalysis ; Bimetallic strip ; Methane ; Mesoporous material ; Methane reformer ; Sintering ; Chemical engineering ; Materials science ; Chemistry ; Inorganic chemistry ; Steam reforming ; Hydrogen production ; Metallurgy ; Organic chemistry Catalytic Processes in Materials Science ; Catalysts for Methane Reforming ; Catalysis and Oxidation Reactions
Authors: Wan Hazman Danial | Nur Fathanah Md Bahri | Zaiton Abdul Majid
Source: Molecules (review, 2021-10-12)
Field: Materials Science — Materials Chemistry

Preparation, Marriage Chemistry and Applications of Graphene Quantum Dots–Nanocellulose Composite: A Brief Review Graphene quantum dots (GQDs) are zero-dimensional carbon-based materials, while nanocellulose is a nanomaterial that can be derived from naturally occurring cellulose polymers or renewable biomass resources. The unique geometrical, biocompatible and biodegradable properties of both these remarkable nanomaterials have caught the attention of the scientific community in terms of fundamental research aimed at advancing technology. This study reviews the preparation, marriage chemistry and applications of GQDs-nanocellulose composites. The preparation of these composites can be achieved via rapid and simple solution mixing containing known concentration of nanomaterial with a pre-defined composition ratio in a neutral pH medium. They can also be incorporated into other matrices or drop-casted onto substrates, depending on the intended application. Additionally, combining GQDs and nanocellulose has proven to impart new hybrid nanomaterials with excellent performance as well as surface functionality and, therefore, a plethora of applications. Potential applications for GQDs-nanocellulose composites include sensing or, for analytical purposes, injectable 3D printing materials, supercapacitors and light-emitting diodes. This review unlocks windows of research opportunities for GQDs-nanocellulose composites and pave the way for the synthesis and application of more innovative hybrid nanomaterials. Nanocellulose ; Nanomaterials ; Nanotechnology ; Graphene ; Carbon nanotube ; Materials science ; Supercapacitor ; Quantum dot ; Cellulose ; Chemistry ; Organic chemistry Carbon and Quantum Dots Applications ; Advanced Cellulose Research Studies ; Graphene and Nanomaterials Applications
Authors: Oliver J. Driscoll | Jack A. Stewart | Paul McKeown | Matthew D. Jones
Source: Macromolecules (article, 2021-09-13)
Field: Materials Science — Biomaterials

Ring-Opening Copolymerization Using Simple Fe(III) Complexes and Metal- and Halide-Free Organic Catalysts A comprehensive range of 14 synthetically simple, air-stable, and structurally diverse Fe(III) complexes, comprising salalen, salen, salan, and thiolen frameworks, were applied as catalysts to the ring-opening copolymerization (ROCOP) of phthalic anhydride (PA) and cyclohexene oxide (CHO) without the need for extra additives, such as co-catalysts, as part of a newly discovered unary system. Alternating poly(1,2-cyclohexylene-1,2-phthalate) {poly(CHO-co-PA)} was obtained with reasonable molecular weight, narrow dispersity, and high % ester linkage. Structure–activity relationships have been investigated and discussed. The most interesting discovery was that while performing “ligand control” ROCOP experiments (highlighting the importance of such checks in catalysis), all these organocatalysts outperformed their Lewis acidic Fe(III) analogues; these results are significant as a simplistic, metal- and halide-free, organocatalytic single-component approach to ROCOP was developed. There are few examples of organocatalysts in the literature, tending to rely on two component systems with harsher, air-sensitive chemicals, and these results provide hope that more reactive, effective systems are possible in an area very much in its infancy but will no doubt emerge and potentially prove vital to future sustainable polymerization research. Thermal properties were accessed via differential scanning calorimetry analysis, and for the amorphous copolymers, the Tg values ranged by 35 °C from 100 °C to a respectable 135 °C. Halide ; Copolymer ; Catalysis ; Polymer chemistry ; Ring (chemistry) ; Metal halides ; Metal ; Chemistry ; Simple (philosophy) ; Materials science ; Organic chemistry ; Polymer biodegradable polymer synthesis and properties ; Carbon dioxide utilization in catalysis ; Organometallic Complex Synthesis and Catalysis
Authors: Elliot J. Carrington | Stephen F. Dodsworth | Sandra van Meurs | Mark R. Warren | Lee Brammer
Source: Angewandte Chemie International Edition (article, 2021-06-01)
Field: Chemistry — Inorganic Chemistry

Post‐Synthetic Modification Unlocks a 2D‐to‐3D Switch in MOF Breathing Response: A Single‐Crystal‐Diffraction Mapping Study Post-synthetic modification (PSM) of the interpenetrated diamondoid metal-organic framework (Me<sub>2</sub> NH<sub>2</sub> )[In(BDC-NH<sub>2</sub> )<sub>2</sub> ] (BDC-NH<sub>2</sub> =aminobenzenedicarboxylate) SHF-61 proceeds quantitatively in a single-crystal-to-single-crystal manner to yield the acetamide derivative (Me<sub>2</sub> NH<sub>2</sub> )[In(BDC-NHC(O)Me)<sub>2</sub> ] SHF-62. Continuous breathing behaviour during activation/desolvation is retained upon PSM, but pore closing now leads to ring-flipping to avert steric clash of amide methyl groups of the modified ligands. This triggers a reduction in the amplitude of the breathing deformation in the two dimensions associated with pore diameter, but a large increase in the third dimension associated with pore length. The MOF is thereby converted from predominantly 2D breathing (in SHF-61) to a distinctly 3D breathing motion (in SHF-62) indicating a decoupling of the pore-width and pore-length breathing motions. These breathing motions have been mapped by a series of single-crystal diffraction studies. Diamondoid ; Breathing ; Single crystal ; Materials science ; Crystallography ; Steric effects ; Chemistry ; Stereochemistry ; Molecule ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Magnetism in coordination complexes
Authors: Woo‐Jin Jeong | Jiyoon Bu | Roya Jafari | Pavel Řehák | Luke J. Kubiatowicz | Adam J. Drelich | Randall H. Owen | Ashita Nair | Piper A. Rawding | Michael J. Poellmann | Caroline M. Hopkins | Petr Král | Seungpyo Hong
Source: Advanced Science (article, 2021-12-11)
Field: Materials Science — Polymers and Plastics

Hierarchically Multivalent Peptide–Nanoparticle Architectures: A Systematic Approach to Engineer Surface Adhesion The multivalent binding effect has been the subject of extensive studies to modulate adhesion behaviors of various biological and engineered systems. However, precise control over the strong avidity-based binding remains a significant challenge. Here, a set of engineering strategies are developed and tested to systematically enhance the multivalent binding of peptides in a stepwise manner. Poly(amidoamine) (PAMAM) dendrimers are employed to increase local peptide densities on a substrate, resulting in hierarchically multivalent architectures (HMAs) that display multivalent dendrimer-peptide conjugates (DPCs) with various configurations. To control binding behaviors, effects of the three major components of the HMAs are investigated: i) poly(ethylene glycol) (PEG) linkers as spacers between conjugated peptides; ii) multiple peptides on the DPCs; and iii) various surface arrangements of HMAs (i.e., a mixture of DPCs each containing different peptides vs DPCs cofunctionalized with multiple peptides). The optimized HMA configuration enables significantly enhanced target cell binding with high selectivity compared to the control surfaces directly conjugated with peptides. The engineering approaches presented herein can be applied individually or in combination, providing guidelines for the effective utilization of biomolecular multivalent interactions using DPC-based HMAs. Dendrimer ; Peptide ; Ethylene glycol ; Conjugated system ; Avidity ; Poly(amidoamine) ; Chemistry ; Combinatorial chemistry ; Biophysics ; Nanotechnology ; PEG ratio ; Adhesion ; Nanoparticle ; Cell adhesion ; Materials science ; Cell ; Amidoamine ; Biochemistry ; Biology ; Antigen ; Polymer ; Organic chemistry Dendrimers and Hyperbranched Polymers ; Polymer Surface Interaction Studies ; Chemical Synthesis and Analysis
Authors: Laura Lemetti | Jennifer Tersteegen | Juuso Sammaljärvi | A. Sesilja Aranko | Markus B. Linder
Source: ACS Sustainable Chemistry & Engineering (article, 2021-12-22)
Field: Materials Science — Biomaterials

Recombinant Spider Silk Protein and Delignified Wood Form a Strong Adhesive System For developing novel fully biological materials, a central question is how we can utilize natural components in combination with biomimetic strategies in ways that both allow feasible processing and high performance. Within this development, adhesives play a central role. Here, we have combined two of nature's excellent materials, silk and cellulose, to function as an adhesive system. As an initial step in processing, wood was delignified. Without lignin, the essential microstructure and alignment of the wood remain, giving a strong scaffold that is versatile to process further. A recombinant spider silk protein was used as a fully biological and water-based adhesive. The adhesive strength was excellent with an average value of 6.7 MPa, with a maximum value of up to 10 MPa. Samples of different strengths showed characteristic features, with high tear-outs for weaker samples and only little tear-out for strong samples. As references, bovine serum albumin and starch were used. Based on the combined data, we propose an overall model for the system and highlight how multiple variables affect performance. Adhesives, in particular, biobased ones, must be developed to be compatible with the overall adherend system for suitable infiltration and so that their mechanical properties match the adherend. The engineering of proteins gives an unmatched potential for designing adhesive systems that additionally have desired properties such as being fully water-based, biologically produced, and renewable. Adhesive ; Spider silk ; SILK ; Cellulose ; Materials science ; Bovine serum albumin ; Lignin ; Microstructure ; Composite material ; Chemical engineering ; Chemistry ; Chromatography Silk-based biomaterials and applications ; Surface Modification and Superhydrophobicity ; Adhesion, Friction, and Surface Interactions
Authors: Nebojša Đ. Pantelić | Bojan Božić | Bojana B. Zmejkovski | Nebojša Banjac | Biljana Dojčinović | Ludger A. Wessjohann | Goran N. Kaluđerović
Source: Molecules (article, 2021-05-27)
Field: Chemistry — Organic Chemistry

In Vitro Evaluation of Antiproliferative Properties of Novel Organotin(IV) Carboxylate Compounds with Propanoic Acid Derivatives on a Panel of Human Cancer Cell Lines The synthesis of novel triphenyltin(IV) compounds, Ph<sub>3</sub>SnL<i>n</i> (<i>n</i> = 1-3), with oxaprozin (3-(4,5-diphenyloxazol-2-yl)propanoic acid), <b>HL1</b>, and the new propanoic acid derivatives 3-(4,5-bis(4-methoxylphenyl)oxazol-2-yl)propanoic acid, <b>HL2</b>, and 3-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)propanoic acid, <b>HL3</b>, has been performed. The ligands represent commercial drugs or their derivatives and the tin complexes have been characterized by standard analytical methods. The in vitro antiproliferative activity of both ligands and organotin(IV) compounds has been evaluated on the following tumour cell lines: human prostate cancer (PC-3), human colorectal adenocarcinoma (HT-29), breast cancer (MCF-7), and hepatocellular cancer (HepG2), as well as on normal mouse embryonic fibroblast cells (NIH3T3) with the aid of MTT (3-(4,5-dimethylthiazol-2-yl)-2,5-12 diphenyltetrazolium bromide) and CV (crystal violet) assays. Contrary to the inactive ligand precursors, all organotin(IV) carboxylates showed very good activity with IC<sub>50</sub> values ranging from 0.100 to 0.758 µM. According to the CV assay (IC<sub>50</sub> = 0.218 ± 0.025 µM), complex <b>Ph<sub>3</sub>SnL1</b> demonstrated the highest cytotoxicity against the caspase 3 deficient MCF-7 cell line. Inductively coupled plasma mass spectrometry (ICP-MS) analysis indicated a two-fold lower concentration of tin in MCF-7 cells in comparison to platinum. To investigate the mechanism of action of the compound <b>Ph<sub>3</sub>SnL1</b> on MCF-7 cells, morphological, autophagy and cell cycle analysis, as well as the activation of caspase and ROS/RNS and NO production, has been performed. Results suggest that <b>Ph<sub>3</sub>SnL1</b> induces caspase-independent apoptosis in MCF-7 cells. Propanoic acid ; Chemistry ; Cytotoxicity ; Cell culture ; Stereochemistry ; Cancer cell ; Apoptosis ; Bromide ; In vitro ; Biochemistry ; Cancer ; Biology ; Organic chemistry Organometallic Compounds Synthesis and Characterization ; Metal complexes synthesis and properties ; Organometallic Complex Synthesis and Catalysis
Authors: Alexandra M. Webster | Anna F. A. Peacock
Source: Chemical Communications (review, 2021-01-01)
Field: Materials Science — Materials Chemistry

<i>De novo</i>designed coiled coils as scaffolds for lanthanides, including novel imaging agents with a twist For much of their history, lanthanides were thought to be biologically inert. However, the last decade has seen the discovery and development of the field of native lanthanide biochemistry. Lanthanides exhibit a variety of interesting photophysical properties from which many useful applications derive. The development of effective functional lanthanide complexes requires control of their coordination sphere; something proteins manage very effectively through their 3D metal-binding sites. α-Helical coiled coil peptides are miniature scaffolds which can be designed de novo and can retain the favourable properties of larger proteins within a much simplified system. Metal binding sites, including those which bind lanthanides can be engineered into the coiled coil sequence. This review will highlight the opportunities presented by the use of coiled coil peptides as scaffolds for lanthanide binding and the potential to control the coordination environment by simple modifications to peptide sequence. Designed lanthanide coiled coils offer opportunities to gain greater insight into native lanthanide biochemistry as well as to develop new functional complexes, including imaging agents. Lanthanide ; Twist ; Chemistry ; Coiled coil ; Metalloprotein ; Combinatorial chemistry ; Nanotechnology ; Materials science ; Biochemistry ; Enzyme ; Organic chemistry Lanthanide and Transition Metal Complexes ; Magnetism in coordination complexes ; Metalloenzymes and iron-sulfur proteins