Hybrid Materials with Antimicrobial Properties Based on Hyperbranched Polyaminopropylalkoxysiloxanes Embedded with Ag Nanoparticles.

New hybrid materials based on Ag nanoparticles stabilized by a polyaminopropylalkoxysiloxane hyperbranched polymer matrix were prepared. The Ag nanoparticles were synthesized in 2-propanol by metal vapor synthesis (MVS) and incorporated into the polymer matrix using metal-containing organosol. MVS is based on the interaction of extremely reactive atomic metals formed by evaporation in high vacuum (10-10 Torr) with organic substances during their co-condensation on the cooled walls of a reaction vessel.

Pyrrolidine-Derived Phenanthroline Diamides: An Influence of Fluorine Atoms on the Coordination of Lu(III) and Some Other f-Elements and Their Solvent Extraction.

Three pyrrolidine-derived phenanthroline diamides were studied as ligands for lutetium trinitrate. The structural features of the complexes have been studied using various spectral methods and X-ray. The presence of halogen atoms in the structure of phenanthroline ligands has a significant impact on both the coordination number of lutetium and the number of solvate water molecules in the internal coordination sphere.

Ligand-Receptor Interactions of : A View from Charge Density Study and QM/MM Calculations.

The nature and strength of interactions for an anti-HIV drug, , were studied in a pure crystal form of the drug and the ligand-receptor complexes. High-resolution single-crystal X-ray diffraction studies of the tetragonal polymorph allowed the drug's experimental charge density distribution in the solid state to be obtained. The QM/MM calculations were performed for a simplified model of the complex with deoxycytidine kinase (two complexes with different binding modes) to reconstruct the theoretical charge density distribution.

Correction: An asymmetric metal-templated route to amino acids with an isoquinolone core a Rh(III)-catalyzed coupling of aryl hydroxamates with chiral propargylglycine Ni(II) complexes.

Correction for 'An asymmetric metal-templated route to amino acids with an isoquinolone core a Rh(III)-catalyzed coupling of aryl hydroxamates with chiral propargylglycine Ni(II) complexes' by Mikhail A. Arsenov , , 2022, , 9385-9391, https://doi.org/10.

C(21)-fluorinated thevinol scaffold for opioid ligands. 21,21,21-Trifluoro-6-O-nororvinols: Design, synthesis and analgesic activity.

Thevinols and their 3-O-demethylated relatives, orvinols, are derivatives of the Diels-Alder adduct of natural alkaloid thebaine with methyl vinyl ketone. Taken together, thevinols and orvinols constitute an important family of opioid receptor (OR) ligands playing an important role in both the OR mediated antinociception and OR antagonism. Herein, we disclose for the first time the OR activity of orvinols fluorinated within the pharmocophore associated with C(20) and its surrounding along with a dependence of the activity profile on the substituent at N(17).

Structure of swollen hollow polyelectrolyte nanogels with inhomogeneous cross-link distribution.

Hypothesis: Recently, it has become possible to synthesize hollow polyelectrolyte nano- and microgels. The shell permeability can be controlled by external stimuli, while the cavity can serve as a storage place for guest molecules. However, there is a lack of a detailed understanding at the molecular level regarding the role of the network topology, inhomogeneities of the distribution of cross-links, and the impact of the electrostatics on the structural response of hollow microgel to external stimuli.

Polytypism of Ln(SeO)(HSeO)·2HO compounds: synthesis and crystal structure of the first monoclinic modification of Nd(SeO)(HSeO)·2HO, DFT calculations and order/disorder description.

Compounds with the general formula Ln(SeO)(HSeO)·2HO, where Ln = Sm, Tb, Nd and Lu, are characterized by orthorhombic symmetry with space group P222 and unit-cell parameters in the ranges a ∼ 6.473-6.999, b ∼ 6.

A regioselective step-by-step CCl functionalization approach affords a novel family of CArTh'Th''H fullerene derivatives with promising antiviral properties.

We report a novel reaction of the recently discovered family of fullerene derivatives -CArTh' with thiophene derivatives Th''H yielding a previously unknown family of -CArTh'Th''H compounds with three different types of functional aromatic addends attached to the carbon cage. The discovered reaction paves a way to the synthesis of novel C fullerene derivatives with promising antioxidant and antiviral properties.

Branched Amphiphilic Polylactides as a Polymer Matrix Component for Biodegradable Implants.

The combination of biocompatibility, biodegradability, and high mechanical strength has provided a steady growth in interest in the synthesis and application of lactic acid-based polyesters for the creation of implants. On the other hand, the hydrophobicity of polylactide limits the possibilities of its use in biomedical fields. The ring-opening polymerization of L-lactide, catalyzed by tin (II) 2-ethylhexanoate in the presence of 2,2-bis(hydroxymethyl)propionic acid, and an ester of polyethylene glycol monomethyl ester and 2,2-bis(hydroxymethyl)propionic acid accompanied by the introduction of a pool of hydrophilic groups, that reduce the contact angle, were considered.

Structural Significance of Hydrophobic and Hydrogen Bonding Interaction for Nanoscale Hybridization of Antiseptic Miramistin Molecules with Molybdenum Disulfide Monolayers.

This paper reports an easy route to immobilize the antiseptic drug miramistin (MR) molecules between the sheets of molybdenum disulfide, known for excellent photothermal properties. Two hybrid layered compounds (LCs) with regularly alternating monolayers of MR and MoS, differing in thickness of organic layer are prepared and studied by powder X-ray diffraction (PXRD), X-ray photoelectron spectroscopy (XPS), density functional theory (DFT) calculations and quantum theory of atoms in molecules (QTAIM) topological analysis. The obtained structural models elucidate the noncovalent interaction network of MR molecules confined in the two-dimensional spacing surrounded by sulfide sheets.

Proteolysis of Micellar β-Casein by Trypsin: Secondary Structure Characterization and Kinetic Modeling at Different Enzyme Concentrations.

Tryptic proteolysis of protein micelles was studied using β-casein (β-CN) as an example. Hydrolysis of specific peptide bonds in β-CN leads to the degradation and rearrangement of the original micelles and the formation of new nanoparticles from their fragments. Samples of these nanoparticles dried on a mica surface were characterized by atomic force microscopy (AFM) when the proteolytic reaction had been stopped by tryptic inhibitor or by heating.

Cryostructuring of Polymeric Systems: 64. Preparation and Properties of Poly(vinyl alcohol)-Based Cryogels Loaded with Antimicrobial Drugs and Assessment of the Potential of Such Gel Materials to Perform as Gel Implants for the Treatment of Infected Wounds.

Physical macroporous poly(vinyl alcohol)-based cryogels formed by the freeze-thaw technique without the use of any foreign cross-linkers are of significant interests for biomedical applications. In the present study, such gel materials loaded with the antimicrobial substances were prepared and their physicochemical properties were evaluated followed by an assessment of their potential to serve as drug carriers that can be used as implants for the treatment of infected wounds. The antibiotic Ceftriaxone and the antimycotic Fluconazole were used as antimicrobial agents.

Bilateral metalloheterocyclic systems based on palladacycle and piperidine-2,4-dione pharmacophores.

The design of molecules with effective anticancer properties constructed from both dually active metal complex and organic fragments is a novel trend in medicinal chemistry. This concept suggests the impact of a drug on several biological targets or the synergistic action of both fragments as a single unit. We propose that the combination of a Pd-metallocomplex fragment and an organic unit can be an interesting model for anticancer drug discovery.

Cagelike Octacopper Methylsilsesquioxanes: Self-Assembly in the Focus of Alkaline Metal Ion Influence-Synthesis, Structure, and Catalytic Activity.

A family of unusual octacopper cage methylsilsesquioxanes - were prepared and characterized. Features of their cagelike (prismatic) structure were established using X-ray diffraction studies. Effects of distortion of prismatic cages - due to variation of (i) additional alkaline metal ions (K, Rb, or Cs), (ii) combination of solvating ligands, and (iii) nature of encapsulating species were found.

Tetranuclear Copper(I) and Silver(I) Pyrazolate Adducts with 1,1'-Dimethyl-2,2'-bibenzimidazole: Influence of Structure on Photophysics.

A reaction of a cyclic trinuclear copper(I) or silver(I) pyrazolate complex ([MPz], M = Cu, Ag) with 1,1'-dimethyl-2,2'-bibenzimidazole () leads to the formation of tetranuclear adducts decorated by one or two molecules of a diimine ligand, depending on the amount of the ligand added (0.75 or 1.5 equivalents).

Synthesis, Characterization, and Study of Catalytic Activity of Chiral Cu(II) and Ni(II) Salen Complexes in the α-Amino Acid C-α Alkylation Reaction.

A new family of Cu(II) and Ni(II) salen complexes was synthesized and fully characterized through various physicochemical methods. Their catalytic activity was evaluated in the phase transfer C-alkylation reaction of the Schiff bases of D,L-alanine ester and benzaldehyde derivatives. It was found that the introduction of a chlorine atom into the - and -positions of the phenyl ring of the substrate resulted in an increase in both the chemical yield and the asymmetric induction ( 66-98%).

Solution-Processed OLED Based on a Mixed-Ligand Europium Complex.

An approach to increase the efficiency of europium-based OLEDs was proposed through the formation of a mixed-ligand complex. The design of a series of europium complexes, together with an optimization of the solution deposition, including the host selection, as well as the variation of the solvent and deposition parameters, resulted in a noticeable increase in OLED luminance. As a result, the maximum luminance of the Eu-based OLED reached up to 700 cd/m, which is one of the highest values for an Eu-based solution-processed OLED.

Complexes of Cationic Pyridylphenylene Dendrimers with Anionic Liposomes: The Role of Dendrimer Composition in Membrane Structural Changes.

In the last decades, dendrimers have received attention in biomedicine that requires detailed study on the mechanism of their interaction with cell membranes. In this article, we report on the role of dendrimer structure in their interaction with liposomes. Here, the interactions between cationic pyridylphenylene dendrimers of the first, second, and third generations with mixed or completely charged pyridyl periphery (D, D, D, and D) with cholesterol-containing (CL/Chol/DOPC) anionic liposomes were investigated by microelectrophoresis, dynamic light scattering, fluorescence spectroscopy, and conductometry.

Quantum Mechanical-Cluster Approach to Solve the Bioisosteric Replacement Problem in Drug Design.

Bioisosteres are molecules that differ in substituents but still have very similar shapes. Bioisosteric replacements are ubiquitous in modern drug design, where they are used to alter metabolism, change bioavailability, or modify activity of the lead compound. Prediction of relative affinities of bioisosteres with computational methods is a long-standing task; however, the very shape closeness makes bioisosteric substitutions almost intractable for computational methods, which use standard force fields.

Triphenylcyclopentadienyl Rhodium Complexes in Catalytic C-H Annulations. Application for Synthesis of Natural Isocoumarins.

Efficient protocols for the synthesis of triphenylcyclopentadienyl rhodium halides [(1,2,4-CPhH)RhX] (,: X = Cl, I) starting from 1,2,4-triphenylcyclopentadiene or the cyclooctadiene derivative (1,2,4-CPhH)Rh(cod) () were developed. Iodide abstraction from with thallium or silver salts allowed us to prepare rhodocenium [(1,2,4-CPhH)RhCp]PF (PF) and mesitylene complex [(1,2,4-CPhH)Rh(mesitylene)](SbF) ((SbF)). Halides , (at 0.

Effect of the counterion size on microphase separation in charged-neutral diblock copolymers.

In this work, the question of the influence of the counterion size on the self-assembly in melts of diblock copolymers with one charged block was studied using coarse-grained molecular dynamics simulations. It was assumed that the blocks were fully compatible, i.e.

Medium Bandgap Nonfullerene Acceptor for Efficient Ternary Polymer Solar Cells with High Open-Circuit Voltage.

We have designed a new medium bandgap non-fullerene small-molecule acceptor consisting of an IDT donor core flanked with 2-(6-oxo-5,6-dihydro-4-cyclopenta[]-thiophene-4-ylidene) malononitrile (TC) acceptor terminal groups () and compared its optical and electrochemical properties with the IDT-IC acceptor. showed an absorption profile from 300 to 760 nm, and it has an optical bandgap of 1.65 eV and HOMO and LUMO energy levels of -5.

Synthesis of Multifunctional Oligomethylsilsesquioxanes by Catalyst-Free Hydrolytic Polycondensation of Methyltrimethoxysilane under Microwave Radiation.

The catalyst-free hydrolytic polycondensation of methyltrimethoxysilane under microwave radiation has been studied. The effect of molar ratios of the reagents (MTMS/HO = 1/0.5-1/9), radiation power (20-300 W), temperature (30-50 °C) and duration of exposure (2.

How the Position of Substitution Affects Intermolecular Bonding in Halogen Derivatives of Carboranes: Crystal Structures of 1,2,3- and 8,9,12-Triiodo- and 8,9,12-Tribromo -Carboranes.

The crystal structures of two isomeric triiodo derivatives of -carborane containing substituents in the three most electron-withdrawing positions of the carborane cage, 1,2,3-I-1,2-CBH, and the three most electron-donating positions, 8,9,12-I-1,2-CBH, as well as the crystal structure of 8,9,12-Br-1,2-CBH, were determined by single-crystal X-ray diffraction. In the structure of 1,2,3-I-1,2-CBH, an iodine atom attached to the boron atom (position 3) donates its lone pairs simultaneously to the σ-holes of both iodine atoms attached to the carbon atoms (positions 1 and 2) with the I⋯I distance of 3.554(2) Å and the C-I⋯I and B-I⋯I angles of 169.

Biologically Oriented Hybrids of Indole and Hydantoin Derivatives.

Indoles and hydantoins are important heterocycles scaffolds which present in numerous bioactive compounds which possess various biological activities. Moreover, they are essential building blocks in organic synthesis, particularly for the preparation of important hybrid molecules. The series of hybrid compounds containing indoles and imidazolidin-2-one moiety with direct C-C bond were synthesized using an amidoalkylation one-pot reaction.