Nanoconfined Chlorine-Substituted Monomethine Cyanine Dye with a Propionamide Function Based on the Thiazole Orange Scaffold-Use of a Fluorogenic Probe for Cell Staining and Nucleic Acid Visualization.

The development of fluorescence-based methods for bioassays and medical diagnostics requires the design and synthesis of specific markers to target biological microobjects. However, biomolecular recognition in real cellular systems is not always as selective as desired. A new concept for creating fluorescent biomolecular probes, utilizing a fluorogenic dye and biodegradable, biocompatible nanomaterials, is demonstrated.

Reactivity in Friedel-Crafts aromatic benzylation: the role of the electrophilic reactant.

Density functional theory is employed in understanding the reactivity in the TiCl catalyzed Friedel-Crafts benzylation of benzene with substituted benzyl chlorides in nitromethane solvent. A series of ten substituted (in the aromatic ring) benzyl chlorides are characterized by theoretical reactivity indices. The theoretical parameters are juxtaposed to experimental relative rates of benzylation.

Excited-State Half-Lives in ^{130}Cd and the Isospin Dependence of Effective Charges.

The known I^{π}=8_{1}^{+}, E_{x}=2129-keV isomer in the semimagic nucleus ^{130}Cd_{82} was populated in the projectile fission of a ^{238}U beam at the Radioactive Isotope Beam Factory at RIKEN. The high counting statistics of the accumulated data allowed us to determine the excitation energy, E_{x}=2001.2(7)  keV, and half-life, T_{1/2}=57(3)  ns, of the I^{π}=6_{1}^{+} state based on γγ coincidence information.

Asymmetric Monomethine Cyanine Dyes with Hydrophobic Functionalities for Fluorescent Intercalator Displacement Assay.

A new green procedure has been applied for the synthesis and purification of asymmetric monomethine cyanine dyes. The photophysical properties of the newly synthesized compounds have been examined by combined application of spectroscopic and theoretical methods. The structural characteristics of the molecules and dimer formation were characterized by quantum chemical computation and juxtaposed to the aggregachromism in UV/Vis spectra.

Aggregation induced nucleic acids recognition by homodimeric asymmetric monomethyne cyanine fluorochromes in mesenchymal stem cells.

In the light of recent retrovirus pandemics, the issue of discovering new and diverse RNA-specific fluorochromes for research and diagnostics became of acute importance. The great majority of nucleic acid-specific probes either do not stain RNA or cannot distinguish between DNA and RNA. The versatility of polymethine dyes makes them suitable as stains for visualization, analysis, and detection of nucleic acids, proteins, and other biomolecules.

Observation of Collider Muon Neutrinos with the SND@LHC Experiment.

We report the direct observation of muon neutrino interactions with the SND@LHC detector at the Large Hadron Collider. A dataset of proton-proton collisions at sqrt[s]=13.6  TeV collected by SND@LHC in 2022 is used, corresponding to an integrated luminosity of 36.

Study and Characterization of Polyvinyl Alcohol-Based Formulations for 3D Printlets Obtained via Fused Deposition Modeling.

Three-dimensional (3D) printing has emerged as a new promising technique for the production of personalized dosage forms and medical devices. Polyvinyl alcohol is prominently used as a source material to produce 3D-printed medicines via fused deposition modeling (FDM)-a technology that combines hot melt extrusion and 3D printing. A preliminary screening of three grades of PVA indicated that partially hydrolyzed PVA with a molecular weight (MW) of 31,000-50,000 and plasticized with sorbitol was most suitable for 3D printing.

Synthesis of Novel 1-Oxo-2,3,4-trisubstituted Tetrahydroisoquinoline Derivatives, Bearing Other Heterocyclic Moieties and Comparative Preliminary Study of Anti-Coronavirus Activity of Selected Compounds.

A series of novel 1-oxo-2,3,4-trisubstituted tetrahydroisoquinoline (THIQ) derivatives bearing other heterocyclic moieties in their structure were synthesized based on the reaction between homophthalic anhydride and imines. Initial studies were carried out to establish the anti-coronavirus activity of some of the newly obtained THIQ-derivatives against two strains of human coronavirus-229E and OC-43. Their antiviral activity was compared with that of their close analogues, piperidinones and thiomorpholinones, previously synthesized in our group, with aim to expand the range of the tested representative sample and to obtain valuable preliminary information about biological properties of a wider variety of compounds.

Mini-Review on Structure-Reactivity Relationship for Aromatic Molecules: Recent Advances.

Recent advances in quantifying nucleophilic reactivities in chemical reactions and intermolecular interactions of aromatic molecules are reviewed. This survey covers experimental (IR frequency shifts induced by hydrogen bonding) and theoretical (modeling of potential energy surfaces, atomic charges, molecular electrostatic potential) approaches in characterizing chemical reactivity. Recent advances in software developments assisting the evaluation of the reactive sites for electrophilic aromatic substitution are briefly discussed.

Ca/Sr Selectivity in Calcium-Sensing Receptor (CaSR): Implications for Strontium's Anti-Osteoporosis Effect.

The extracellular calcium-sensing receptor (CaSR) controls vital bone cell functions such as cell growth, differentiation and apoptosis. The binding of the native agonist (Ca) to CaSR activates the receptor, which undergoes structural changes that trigger a cascade of events along the cellular signaling pathways. Strontium (in the form of soluble salts) has been found to also be a CaSR agonist.

Electric field influence on the helical structure of peptides: insights from DFT/PCM computations.

The secondary structure of proteins is of prime importance to their proper functioning and protein misfolding may cause serious disorders in the human body. Here, the electric field influence on the conformational stability of model alpha helical peptides is studied by employing density functional theory calculations combined with continuum dielectric method computations. Our results show that the basic parameters of the electric field - its strength and directionality - are determinative for the alpha helix stability.

Improved Value for the Gamow-Teller Strength of the ^{100}Sn Beta Decay.

A record number of ^{100}Sn nuclei was detected and new isotopic species toward the proton dripline were discovered at the RIKEN Nishina Center. Decay spectroscopy was performed with the high-efficiency detector arrays WAS3ABi and EURICA. Both the half-life and the β-decay end point energy of ^{100}Sn were measured more precisely than the literature values.

Atomic Charges in Describing Properties of Aromatic Molecules.

The performance of four frequently employed population analysis methods is assessed by comparisons with experimentally derived properties of monosubstituted benzene derivatives. The analysis is based on the expected dependence between site reactivities and electron densities at the respective ring carbon atoms. The correspondence between charges obtained from Mulliken, NPA, Hirshfeld, and QTAIM approaches and the σ and σ aromatic substituent constants is examined.

How an electric field can modulate the metal ion selectivity of protein binding sites: insights from DFT/PCM calculations.

Selecting the "right" metal cation from the surrounding intracellular/extracellular fluids is of crucial importance for proper functioning of metalloproteins. Over the course of a few billion years of cell evolution various strategies have been developed by the host protein or cell machinery to secure the most favorable conditions for cognate cation binding. The effect of internal/external electric fields, potentially capable of influencing the process of metal selectivity in proteins, however, remains an enigmatic and unexplored area of research.

New Isotopes and Proton Emitters-Crossing the Drip Line in the Vicinity of ^{100}Sn.

Several new isotopes, ^{96}In, ^{94}Cd, ^{92}Ag, and ^{90}Pd, have been identified at the RIKEN Nishina Center. The study of proton drip-line nuclei in the vicinity of ^{100}Sn led to the discovery of new proton emitters ^{93}Ag and ^{89}Rh with half-lives in the submicrosecond range. The systematics of the half-lives of odd-Z nuclei with T_{z}=-1/2 toward ^{99}Sn shows a stabilizing effect of the Z=50 shell closure.

Selected adjunct cultures remarkably increase the content of bioactive peptides in Bulgarian white brined cheese.

Some lactic acid bacteria strains in milk media are capable of releasing bioactive peptides. In this study, we evaluated the angiotensin-converting enzyme (ACE)inhibitory activity of 180 lactic acid bacteria and selected several , subsp and strains that demonstrated strong ACE-inhibitory activity. The aim was to carry out a molecular study on the bioactive peptides released by the strains with the best ACE-inhibitory properties and by the strains demonstrating a calcium-binding effect.

Production of wheat bread without preservatives using sourdough starters.

In order for the beneficial effects of sourdough application in breadmaking to take place a proper selection of lactic acid bacteria species and strains, an appropriate technology and effective control of the purity and activity of the selected cultures. Four symbiotic starters for sourdough for the production of bread were developed and probated in a production laboratory using the selected strains LBRZ7, LBRZ6, X2, RN5, R and LBRH10 and the probiotic strain Propionibacterium freudenreichii ssp. shermanii NBIMCC 327.

Examination of the technological properties of newly isolated strains of the genus and possibilities for their application in the composition of starters.

The ability of four strains - LBRZ7 (isolated from fermented cabbage), LBRZ12 (isolated from fermented cabbage), LBRH9 (of human origin) and ssp. LBRC11 (isolated from home-made cheese) - to grow in flour/water environment and to accumulate high concentrations of viable cells was examined. Two starters for sourdough were created for lab-scale production of wheat bread: a two-strain starter and a four-strain starter.

Yrast 6⁺ seniority isomers of (136,138)Sn.

Delayed γ-ray cascades, originating from the decay of (6⁺) isomeric states, in the very neutron-rich, semimagic isotopes (136,138)Sn have been observed following the projectile fission of a ²³⁸U beam at RIBF, RIKEN. The wave functions of these isomeric states are proposed to be predominantly a fully aligned pair of f(7/2) neutrons. Shell-model calculations, performed using a realistic effective interaction, reproduce well the energies of the excited states of these nuclei and the measured transition rates, with the exception of the B(E2;6⁺→4⁺) rate of ¹³⁶Sn, which deviates from a simple seniority scheme.

1p3/2 proton-hole state in 132Sn and the shell structure along N = 82.

A low-lying state in 131In82, the one-proton hole nucleus with respect to double magic 132Sn, was observed by its γ decay to the Iπ=1/2- β-emitting isomer. We identify the new state at an excitation energy of Ex=1353  keV, which was populated both in the β decay of 131Cd83 and after β-delayed neutron emission from 132Cd84, as the previously unknown πp3/2 single-hole state with respect to the 132Sn core. Exploiting this crucial new experimental information, shell-model calculations were performed to study the structure of experimentally inaccessible N=82 isotones below 132Sn.

Aminolysis of phenyl N-phenylcarbamate via an isocyanate intermediate: theory and experiment.

A comprehensive examination of the mechanism of the uncatalyzed and base-catalyzed aminolysis of phenyl N-phenylcarbamate by theoretical quantum mechanical methods at M06-2X/6-311+G(2d,2p) and B3LYP-D3/6-31G(d,p) levels, combined with an IR spectroscopic study of the reaction, was carried out. Three alternative reaction channels were theoretically characterized: concerted, stepwise via a tetrahedral intermediate, and stepwise involving an isocyanate intermediate. In contrast to dominating views, the theoretical results revealed that the reaction pathway through the isocyanate intermediate (E1cB) is energetically favored.

Does the molecular electrostatic potential reflect the effects of substituents in aromatic systems?

A detailed analysis of the molecular electrostatic potential (MEP) at selected positions in molecular space was performed for a series of substituted benzene derivatives. We show that appropriately selected MEP values can quantitatively reflect the regiospecific effects of substituents on the aromatic ring. Theoretically evaluated electrostatic potentials in close proximity to the ring carbon atoms reflect well both through-space and resonance effects and excellent correlation is established between the MEP values and substituent constants.

Experimental and theoretical study on the absorption and fluorescence properties of substituted aryl hydrazones of 1,8-naphthalimide.

Absorption and fluorescence spectra in acetonitrile for a series of substituted aryl hydrazones of N-hexyl-1,8-naphthalimide are studied with the aim of potential application of the compounds for enzyme activity localization. The influence of the substituents on the spectral characteristics has been evaluated. The absorption and fluorescence energies of substituted aryl-1,8-naphthalimide hydrazones have been calculated with the PCM TDDFT formalism.