Crystal structure and Hirshfeld surface analysis of ()-4-oxo-4-{phen-yl[(thio-phen-2-yl)meth-yl]amino}-but-2-enoic acid.

In the title compound, CHNOS, the mol-ecular conformation is stable with the intra-molecular O-H⋯O hydrogen bond forming a (7) ring motif. In the crystal, mol-ecules are connected by C-H⋯O hydrogen bonds, forming (8) chains running along the -axis direction. Cohesion of the packing is provided by weak van der Waals inter-actions between the chains.

Condensation or Desublimation: Nanolevel Structural Look on Two Frost Formation Pathways on Surfaces with Different Wettabilities.

Processes of water condensation and desublimation on solid surfaces are ubiquitous in nature and essential for various industrial applications, which are crucial for their performance. Despite their significance, these processes are not well understood due to the lack of methods that can provide insight at the nanolevel into the very first stages of phase transitions. Taking advantage of synchrotron grazing-incidence wide-angle X-ray scattering (GIWAXS) and environmental scanning electron microscopy (ESEM), two pathways of the frosting process from supersaturated vapors were studied in real time for substrates with different wettabilities ranging from highly hydrophilic to superhydrophobic.

Pharmaceutical Nanoparticles Formation and Their Physico-Chemical and Biomedical Properties.

The use of medicinal substances in nanosized forms (nanoforms, nanoparticles) allows the therapeutic effectiveness of pharmaceutical preparations to be increased due to several factors: (1) the high specific surface area of nanomaterials, and (2) the high concentration of surface-active centers interacting with biological objects. In the case of drug nanoforms, even low concentrations of a bioactive substance can have a significant therapeutic effect on living organisms. These effects allow pharmacists to use lower doses of active components, consequently lowering the toxic side effects of pharmaceutical nanoform preparations.

Target-Oriented Synthesis of Triphenylphosphine Functionalized Carbon Dots with Negative Charge for ROS Scavenging and Mitochondrial Targeting.

Triphenylphosphine functionalized carbon dots (TPP-CDs) showcase robust mitochondria targeting capacity owing to their positive electrical properties. However, TPP-CDs typically involve complicated synthesis steps and time-consuming postmodification procedures. Especially, the one-step target-oriented synthesis of TPP-CDs and the regulation of TPP linkage modes remain challenges.

A Comparative Study of Cerium(III) and Cerium(IV) Phosphates for Sunscreens.

Crystalline cerium(III) phosphate (CePO), cerium(IV) phosphates, and nanocrystalline ceria are considered to be promising components of sunscreen cosmetics. This paper reports on a study in which, for the first time, a quantitative comparative analysis was performed of the UV-shielding properties of CePO, Ce(PO)(HPO)(HO), and CePO/CeO composites. Both the sun protection factor and protection factor against UV-A radiation of the materials were determined.

Synthesis of 5-(Aryl)amino-1,2,3-triazole-containing 2,1,3-Benzothiadiazoles via Azide-Nitrile Cycloaddition Followed by Buchwald-Hartwig Reaction.

An efficient access to the novel 5-(aryl)amino-1,2,3-triazole-containing 2,1,3-benzothiadiazole derivatives has been developed. The method is based on 1,3-dipolar azide-nitrile cycloaddition followed by Buchwald-Hartwig cross-coupling to afford the corresponding -aryl and ,-diaryl substituted 5-amino-1,2,3-triazolyl 2,1,3-benzothiadiazoles under NHC-Pd catalysis. The one-pot diarylative Pd-catalyzed heterocyclization opens the straightforward route to triazole-linked carbazole-benzothiadiazole D-A systems.

Gadolinium Doping Modulates the Enzyme-like Activity and Radical-Scavenging Properties of CeO Nanoparticles.

Their unique physicochemical properties and multi-enzymatic activity make CeO nanoparticles (CeO NPs) the most promising active component of the next generation of theranostic drugs. When doped with gadolinium ions, CeO NPs constitute a new type of contrast agent for magnetic resonance imaging, possessing improved biocatalytic properties and a high level of biocompatibility. The present study is focused on an in-depth analysis of the enzyme-like properties of gadolinium-doped CeO NPs (CeO:Gd NPs) and their antioxidant activity against superoxide anion radicals, hydrogen peroxide, and alkylperoxyl radicals.

Crystal structure and Hirshfeld surface analysis of ()-4-({[2-(benzo[]thio-phen-3-yl)cyclo-pent-1-en-1-yl]meth-yl}(phen-yl)amino)-4-oxobut-2-enoic acid.

In the title compound, CHNOS, the cyclopentene ring adopts an envelope conformation. In the crystal, mol-ecules are linked by C-H⋯π inter-actions, forming ribbons along the axis. Inter-molecular C-H⋯O hydrogen bonds connect these ribbons to each other, forming layers parallel to the (01) plane.

Three-component cascade reaction of 3-ketonitriles, 2-unsubstituted imidazole -oxides, and aldehydes.

A three-component condensation of 2-unsubstituted imidazole -oxides, 3-ketonitriles, and aldehydes is described. The reaction proceeds sequential Knoevenagel condensation/Michael addition under mild, catalyst-free conditions with various substrates. Furthermore, the corresponding 2-functionalized imidazole -oxides can be further dehydrated to ()-2-aroyl-3-(1-imidazol-2-yl)-acrylonitriles, which may also be directly prepared by changing the reaction conditions as a cascade of Knoevenagel condensation/Michael addition/dehydration.

Light-Responsive Pt(IV) Prodrugs with Controlled Photoactivation and Low Dark Toxicity.

Light-induced release of cisplatin from Pt(IV) prodrugs represents a promising approach for precise control over the antiproliferative activity of Pt-based chemotherapeutic drugs. This method has the potential to overcome crucial drawbacks of conventional cisplatin therapy, such as high general toxicity toward healthy organs and tissues. Herein, we report two Pt(IV) prodrugs with BODIPY-based photoactive ligands and , which were designed using carbamate and triazole linkers, respectively.

Von-Hippel Lindau protein amyloid formation. The role of GST-tag.

In the last decade, much attention was given to the study of physiological amyloid fibrils. These structures include A-bodies, which are the nucleolar fibrillar formations that appear in the response to acidosis and heat shock, and disassemble after the end of stress. One of the proteins involved in the biogenesis of A-bodies, regardless of the type of stress, is Von-Hippel Lindau protein (VHL).

An Antimicrobial Copper-Plastic Composite Coating: Characterization and In Situ Study in a Hospital Environment.

A method has been proposed for creating an operationally durable copper coating with antimicrobial properties for the buttons of electrical switches based on the gas dynamic spray deposition of copper on acrylonitrile butadiene styrene (ABS) plastic. It is shown that during the coating process, a polymer film is formed on top of the copper layer. Comparative in situ studies of microbial contamination have shown that the copper-coated buttons have a significant antimicrobial effect compared to standard buttons.

Unexpected Supramolecular-Induced Redox Switching in Sandwich Gd Bisphthalocyaninate.

The redox state of the phthalocyanine in sandwich lanthanide complexes is crucial for their applications. In this work, we demonstrate that the cation-induced supramolecular assembly of crown-substituted phthalocyanine lanthanide complexes Ln[(15C5)Pc] can be used to control the redox state of the ligand simultaneously with the coordination sphere of the central metal. We achieve unprecedented redox switching of phthalocyanine ligands in a double-decker Gd(III) complex, resulting from the intramolecular inclusion of potassium cations between the decks with simultaneous twisting of the ligands (the skew angle between them decreases from 44.

Surface tension of aqueous electrolyte solutions. A thermomechanical approach.

We determine the surface tension of aqueous electrolyte solutions in contact with non-polar dielectric media using a thermomechanical approach, which involves deriving the stress tensor from the thermodynamic potential of an inhomogeneous fluid. To obtain the surface tension, we calculate both the normal and tangential pressures using the components of the stress tensor, recently derived by us [Y. A.

Electrochemical Formation of Ionic Porous Organic Polymers Based on Viologen for Electrochromic Applications.

The systematic study of two ionic porous organic polymers (iPOPs) based on viologens and their first applications in the electrochromic field are reported. The viologen-based iPOPs are synthesized by electrochemical polymerization with cyano groups, providing a simple and controllable method for iPOPs that solves the film preparation problems common to viologens. After the characterization of these iPOPs, a detailed study of their electrochromic properties is conducted.

Structural Insights into Plant Viruses Revealed by Small-Angle X-ray Scattering and Atomic Force Microscopy.

The structural study of plant viruses is of great importance to reduce the damage caused by these agricultural pathogens and to support their biotechnological applications. Nowadays, X-ray crystallography, NMR spectroscopy and cryo-electron microscopy are well accepted methods to obtain the 3D protein structure with the best resolution. However, for large and complex supramolecular structures such as plant viruses, especially flexible filamentous ones, there are a number of technical limitations to resolving their native structure in solution.

Specifics and Methods of Inhibiting the Underfilm Corrosion of Carbon Steel.

The process of metal dissolution under a delaminated insulating polymer coating (underfilm dissolution) has been studied. For this purpose, we used an experimental setup that simulates the process of corrosion of underground metal structures in the presence of through defects in the polymer coating and/or extended areas of peeling of the polymer coating from the metal (loss of adhesion)-subfilm cavities partially or completely filled with electrolyte. In particular, the distribution of the protective current under a peeled polymer coating was studied, and a sharp decrease in the value of the protective current was shown at a distance of 1-3 cm from the edge of the defect with a gap between the metal and the coating of 1-6 mm.

Charge Carrier Mobility in Poly(N,N'-bis-4-butylphenyl-N,N'-bisphenyl)benzidine Composites with Electron Acceptor Molecules.

Polymer composites based on poly(N,N'-bis-4-butylphenyl-N,N'-bisphenyl)benzidine (poly-TPD) with PCBM and copper(II) pyropheophorbide derivative (Cu-PP) were developed. In thin films of the poly-TPD and Cu-PP composites, the charge carrier mobility was investigated for the first time. In the ternary poly-TPD:PCBM:Cu-PP composite, the electron and hole mobilities are the most balanced compared to binary composites and the photoconductivity is enhanced due to the sensitization by Cu-PP in blue and red spectral ranges.

Application of the intramolecular Diels-Alder vinylarene (IMDAV) reaction for the synthesis of benzo-, carbocyclo-, thienothiopheneisoindolecarboxylic acids and its limitations.

Thienylallylamines, readily accessible from the corresponding thienyl aldehydes, react with maleic and trifluoromethylmaleic anhydrides leading to the formation of acids with a thieno[2,3-]isoindole core. The reaction sequence involves two successive steps: acylation of the nitrogen atom of the initial allylamine and the intramolecular Diels-Alder vinylarene (IMDAV) reaction. The scope and limitations of the proposed method were thoroughly investigated.

A general procedure for finding potentially erroneous entries in the database of retention indices.

Background: The NIST retention index database is one the most widely used sources of retention indices. In both untargeted analysis and machine learning studies filtering for potential errors is rather lacking or nonexistent. According to our estimates about 80% of the compounds from both NIST 17 and NIST 20 retention index databases have only one RI value per stationary phase, which makes searching for erroneous values with statistical methods impossible.

Microbial and Monosaccharide Composition of Biofilms Developing on Sandy Loams from an Aquifer Contaminated with Liquid Radioactive Waste.

The development of microbial biofilms increases the survival of microorganisms in the extreme conditions of ecosystems contaminated with components of liquid radioactive waste (LRW) and may contribute to the successful bioremediation of groundwater. The purpose of this work was to compare the composition of the microorganisms and the exopolysaccharide matrix of the biofilms formed on sandy loams collected at the aquifer from a clean zone and from a zone with nitrate and radionuclide contamination. The aquifer is polluted from the nearby surface repository for liquid radioactive waste (Russia).

Antimicrobial Activity of Citrate-Coated Cerium Oxide Nanoparticles.

The purpose of this study was to investigate the antimicrobial activity of citrate-stabilized sols of cerium oxide nanoparticles at different concentrations via different microbiological methods and to compare the effect with the peroxidase activity of nanoceria for the subsequent development of a regeneration-stimulating medical and/or veterinary wound-healing product providing new types of antimicrobial action. The object of this study was cerium oxide nanoparticles synthesized from aqueous solutions of cerium (III) nitrate hexahydrate and citric acid (the size of the nanoparticles was 3-5 nm, and their aggregates were 60-130 nm). Nanoceria oxide sols with a wide range of concentrations (10-10 M) as well as powder (the dry substance) were used.

A comparative study of the predictive performance of different descriptor calculation tools: Molecular-based elution order modeling and interpretation of retention mechanism for isomeric compounds from METLIN database.

In the pharmaceutical industry, the need for analytical standards is a bottleneck for comprehensive evaluation and quality control of intermediate and end products. These are complex mixtures containing structurally related molecules. In this regard, chromatographic peak annotation, especially for critical pairs of isomers and closest structural analogs, can be supported by using a Quantitative Structure Retention Relationship (QSRR) approach.

Reassembly of the vesicular structure of niosomes after their destruction in a mechanical field.

This paper presents, for the first time, evidence for vesicle destruction and payload loss at the stage of purification of niosome dispersions by centrifugation, an important operation in the assembly of vesicular materials. The ability of niosomes of different compositions to reassemble, i.e.