Substituents' Effect on the Photophysics of Trinuclear Copper(I) and Silver(I) Pyrazolate-Phosphine Cages.

A series of structurally similar trinuclear macrocyclic copper(I) and silver(I) pyrazolate complexes bearing various short-bite diphosphine RPCH(R')PR ligands are reported. Upon diphosphine coordination, the planar geometry of the initial complexes undergoes bending along the line between two metal atoms coordinated to the phosphorus moieties. The complexes based on dcpm ligands (R = cyclohexyl, R' = H, Ph) do not exhibit dynamic behavior in solution at room temperature on the P NMR time scale as it was previously observed for similar trinuclear copper complexes bearing the dppm (R = Ph, R' = H) scaffold.

Determination of Hydrogen Bonds in GROMACS: A New Implementation to Overcome Memory Limitation.

This work introduces a new faster implementation of the hydrogen bond network (complex arrangement of hydrogen bonds between or within molecules) search algorithm in biomacromolecules and their environment. Existing implementation of such an algorithm in GROMACS [Abraham et al. .

On the issue of comparing the immobilization characteristics of matrix materials based on Nb-Ta-Ti-oxides of the types ABO and ABO.

In the study presented here, the initial (that is, before the start of the process of natural hydrochemical influence) mineral formula of metamict polycrase in the composition of granite pegmatites of the Baltic Shield, applying an uranium natural half-leaching period, was calculated. To investigate the characteristics of immobilization of actinides in the studied polycrase, the absolute and relative uranium contents are compared with the corresponding uranium contents in the original betafite of the same deposit and age. It has been shown that over its geological history, betafite has lost up to 80% of its original uranium content.

Effect of replacing titanium with zirconium on the solubility of lithium in the LixZryTi1-yS2 system.

Solid solutions of ZryTi1-yS2 (y = 0.1, 0.2) compositions have been synthesized.

A Portable Readout System for Biomarker Detection with Aptamer-Modified CMOS ISFET Array.

Biosensors based on ion-sensitive field effect transistors (ISFETs) combined with aptamers offer a promising and convenient solution for point-of-care testing applications due to the ability for fast and label-free detection of a wide range of biomarkers. Mobile and easy-to-use readout devices for the ISFET aptasensors would contribute to further development of the field. In this paper, the development of a portable PC-controlled device for detecting aptamer-target interactions using ISFETs is described.

Transformation of the crystal structure of NiTiSe under heating.

The crystal structure of the NiTiSe compound has been studied in the temperature range of 25-1000 °C using synchrotron radiation X-ray diffraction. The previously known order-disorder transition in the Ni sublattice at ∼100 °C was found to be a second-order phase transition and belongs to the 3D Ising universality class. Reversible extraction of nickel selenides was observed in the temperature range of 275-975 °C.

DSSP in GROMACS: Tool for Defining Secondary Structures of Proteins in Trajectories.

This work describes a fast implementation of a software algorithm associated with determination of protein secondary structure based on the Define Secondary Structure of Proteins (DSSP) algorithm. This implementation is fully compatible with the DSSP v.4 and DSSP v.

Clonal structure and the specificity of vaccine-induced T cell response to SARS-CoV-2 Spike protein.

Adenovirus vaccines, particularly the COVID-19 Ad5-nCoV adenovirus vaccine, have emerged as promising tools in the fight against infectious diseases. In this study, we investigated the structure of the T cell response to the Spike protein of the SARS-CoV-2 virus used in the COVID-19 Ad5-nCoV adenoviral vaccine in a phase 3 clinical trial (NCT04540419). In 69 participants, we collected peripheral blood samples at four time points after vaccination or placebo injection.

Seed Treatment with Salicylic Acid Increases Gene Expression and Activity of Antioxidant Enzymes in Wheat Plants in Zinc or Copper Deficiency.

The effect of wheat seed treatment with salicylic acid (SA) on expression of the TaCu/ZnSOD, TaFeSOD, and TaCAT2 genes and activities of the antioxidant enzymes superoxide dismutase (SOD) and catalase (CAT) in leaves was studied at optimal contents of zinc (2 µM) and copper (0.3 µM) in the root environment and in zinc and copper deficiencies. Seed treatment with SA was for the first time shown to increase of the amount of transcripts of the above genes as compared with untreated plants, both in optimal conditions and in zinc or copper deficiency.

Effects of Extended Light/Dark Cycles on Solanaceae Plants.

The absence of an externally-imposed 24 h light/dark cycle in closed plant production systems allows setting the light environmental parameters in unconventional ways. Innovative lighting modes for energy-saving, high-quality, and yield production are widely discussed. This study aimed to evaluate the effects of the light/dark cycles of 16/8 h (control) and 24/12 h, 48/24 h, 96/48 h, 120/60 h (unconventional cycles) based on the same total light amount, and continuous lighting (360/0 h) on plant performance of some Solanaceae species.

Concise and Free-Metal Access to Lactone-Annelated Pyrrolo[2,1-]isoquinoline Derivatives via a 1,2-Rearrangement Step.

Here, An efficient approach to obtaining previously unknown furo[2',3':2,3]pyrrolo[2,1-]isoquinoline derivatives from readily available 1-R-1-ethynyl-2-vinylisoquinolines is described. The reaction features a simple procedure, occurs in hexaflouroisopropanol and does not require elevated temperatures. It has been found that the addition of glacial acetic acid significantly increases the yields of the target spirolactone products.

Opportunities for fundamental physics research with radioactive molecules.

Molecules containing short-lived, radioactive nuclei are uniquely positioned to enable a wide range of scientific discoveries in the areas of fundamental symmetries, astrophysics, nuclear structure, and chemistry. Recent advances in the ability to create, cool, and control complex molecules down to the quantum level, along with recent and upcoming advances in radioactive species production at several facilities around the world, create a compelling opportunity to coordinate and combine these efforts to bring precision measurement and control to molecules containing extreme nuclei. In this manuscript, we review the scientific case for studying radioactive molecules, discuss recent atomic, molecular, nuclear, astrophysical, and chemical advances which provide the foundation for their study, describe the facilities where these species are and will be produced, and provide an outlook for the future of this nascent field.

[Telmisartan chronotherapy and its influence on the indicators of the daily profile blood pressure.].

Arterial hypertension is one of the most common life-threatening diseases, adequate control of which is largely achieved by antihypertensive drugs, including the use of telmisartan. The aim of the study was to evaluate the effect of telmisartan chronotherapy on the parameters of daily monitoring of blood pressure during the daytime and at night in elderly patients with hypertension. The study is based on a comprehensive examination of 150 patients aged 60-74 years suffering from hypertension, who are divided into 2 groups: the main (n=76) and control (n=74).

Pseudo Four-Component Synthesis of 5,6-Dihydroindolo[2,1-]isoquinolines.

An easy synthesis of novel highly functionalized 5,6-dihydroindolo[2,1-]isoquinolines was developed via a pseudo four-component domino reaction of 1-aroyl-3,4-dihydroisoquinolines, terminal α,β-ynones, and malononitrile. The selective formation of this biologically relevant heterocyclic core was achieved using a one-pot approach under microwave irradiation. The formation of the same skeleton through the reaction of 5,6-dihydropyrrolo[2,1-]isoquinolines with malonic acid dinitrile supports the proposed mechanism, involving the intermediate product of the three-component reaction.

Electronic and Crystal Structure of New CrZrSe Intercalation Compounds.

New intercalation compounds CrZrSe were synthesized and thoroughly studied. Cr atoms were found to occupy the positions both tetrahedrally and octahedrally coordinated by the Se atoms in the interlayer gap. The magnetic properties and electrical resistivity were studied in the temperature ranges of 2.

Pyrazolate phenylethynide: direct exchange of the anionic bridging ligand in a cyclic trinuclear silver complex.

Cyclic trinuclear Ag(I) pyrazolate interacts with phenylacetylene forming a mix-ligand complex in which one pyrazolate ligand is changed to phenylethynide. The CC fragment coordinates only to two silver(I) atoms one carbon atom demonstrating unique μ-η σ-coordination with close Ag-C bond lengths and Ag-C-C angles. The complex exhibits blue emission under UV irradiation.

Effect of Seed Treatment with Salicylic Acid on the Carbonic Anhydrase Activity, Photosynthesis Rate, Stomatal Conductance, and Pigments Content in Wheat Leaves at Zinc Excess.

The effect of seed treatment with salicylic acid (SA) on the carbonic anhydrase (CA) activity, photosynthesis rate, stomatal conductance, and pigment content in wheat leaves was studied at an optimal zinc content (2 μM) and zinc excess (1500 μM). It was shown for the first time that the CA activity and stomatal conductance increased upon seed treatment with SA at the optimal zinc content as compared with untreated plants, while the photosynthesis rate was not affected. When zinc was in excess in the root zone, seed treatment with SA decreased the CA activity to a greater extent, but the photosynthesis rate was higher than in untreated plants, apparently due to an increase in the contents of chlorophylls and carotenoids and stomatal conductivity.

Divergent and Nucleophile-Assisted Rearrangement in the Construction of Pyrrolo[2,1-b][3]benzazepine and Pyrido[2,1-a]isoquinoline Scaffolds.

Under microwave (MW) irradiation at 150 °C in toluene and in the presence of nucleophiles (DMAP, triphenylphosphine and tetrahydrothiophene) 1-substituted 1-ethynyl-2-vinyldi- and tetrahydroisoquinolines undergo [3,3]-sigmatropic rearrangement providing pyrrolo[2,1-b][3]benzazepines in good yields. The replacement of toluene with acetonitrile directs the rearrangement towards the formation of 7,11b-dihydro-6H-pyrido[2,1-a]isoquinolines.

In-vitro and in-silico studies of annelated 1,4,7,8-tetrahydroazocine ester derivatives as nanomolar selective inhibitors of human butyrylcholinesterase.

Based on previous finding showing 2,3,6,11-tetrahydro-1H-azocino[4,5-b]indole as suitable scaffold of novel inhibitors of acetylcholinesterase (AChE), a main target of drugs for the treatment of Alzheimer's disease and related dementias, herein we investigated diverse newly and previously synthesized β-enamino esters (and ketones) derivatives of 1,4,7,8-tetrahydroazocines (and some azonines) fused with benzene, 1H-indole, 4H-chromen-4-one and pyrimidin-4(3H)-one. Twenty derivatives of diversely annelated eight-to-nine-membered azaheterocyclic ring, prepared through domino reaction of the respective tetrahydropyridine and azepine with activated alkynes, were assayed for the inhibitory activity against AChE and butyrylcholinesterase (BChE). As a major outcome, compound 7c, an alkylamino derivative of tetrahydropyrimido[4,5-d]azocine, was found to be a highly potent BChE-selective inhibitor, which showed a noncompetitive/mixed-type inhibition mechanism against human BChE with single digit nanomolar inhibition constant (K = 7.

Highly Hydroxylated Buckminsterfullerene Complexes with an Endohedral Iodide Anion.

The properties of the complexes I@C(OH) and I@C(OH) have been determined using the quantum chemical DFT PBE0 method to assess the possibility of synthesis of highly hydroxylated fullerene -iodides for the use in radiotherapy of different organs. The arrangement of the hydroxyl groups corresponds to the location of halogen atoms in ()-CF and ()-CCl. Negative-charged iodine is localized in the center of the fullerene cavity and has no significant influence on the IR spectra of hydroxylated fullerenes.

Effect of Methyl Jasmonate on the Gene Expression, Encoding Non-Protein Thiol Enzymes in Wheat under Cadmium.

The effect of the phytohormone methyl jasmonate (MJ) on the expression of the TaGS1 and TaPCS1 genes encoding glutathione synthetase and phytochelatin synthase, respectively, which are key enzymes in the synthesis of glutathione and phytochelatins in wheat (cv. Moskovskaya 39), was studied. It was shown for the first time that pretreatment of plants by exogenous MJ (1 μM) leads to an increase in the accumulation of transcripts of the TaGS1 and TaPCS1 genes in leaves without cadmium effect.

Calcification of Various Bioprosthetic Materials in Rats: Is It Really Different?

The causes of heart valve bioprosthetic calcification are still not clear. In this paper, we compared the calcification in the porcine aorta (Ao) and the bovine jugular vein (Ve) walls, as well as the bovine pericardium (Pe). Biomaterials were crosslinked with glutaraldehyde (GA) and diepoxide (DE), after which they were implanted subcutaneously in young rats for 10, 20, and 30 days.