Crystals of Diphenyl-Benzothiadiazole and Its Derivative with Terminal Trimethylsilyl Substituents: Growth from Solutions, Structure, and Fluorescence Properties.

Linear conjugated molecules consisting of benzothiadiazole (BTD) and phenyl rings are highly efficient organic luminophores. Crystals based on these compounds have great potential for use as light-emitting elements, in particular, scintillation detectors. This paper compares the peculiarities of growth, structure, and fluorescent properties of crystals based on 4,7-diphenyl-2,1,3-benzothiadiazole () and its organosilicon derivative 4,7-bis(4-(trimethylsilyl)phenyl) BTD ().

Synthesis and Photophysical Properties of Novel Meta-Conjugated Organic Molecules with 1,3,5-Benzene Branching Units.

The synthesis and photophysical investigation of three novel meta-conjugated molecules based on 3,1,2-benzothiadiazole and thiophene-2,5-diyl derivatives linked through 1,3,5-benzene branching units are described. Each of them is a symmetrical molecule with two branching units, four identical lateral thiophene-containing fragments, and one central benzothiadiazole-containing fragment. To study the effect of the chemical structure on their photophysical properties, the molecules with different linearly conjugated lateral and central fragments due to incorporation of additional thiophene rings were synthesized and compared.

Global Trends in Marine Plankton Diversity across Kingdoms of Life.

The ocean is home to myriad small planktonic organisms that underpin the functioning of marine ecosystems. However, their spatial patterns of diversity and the underlying drivers remain poorly known, precluding projections of their responses to global changes. Here we investigate the latitudinal gradients and global predictors of plankton diversity across archaea, bacteria, eukaryotes, and major virus clades using both molecular and imaging data from Tara Oceans.

Computational characterization of the glutamate receptor antagonist perampanel and its close analogs: density functional exploration of conformational space and molecular docking study.

Perampanel approved by FDA in 2012 is a first-in-class antiepileptic drug which inhibits α-amino-3-hydroxy-5-methyl-4-isoxazolepropionic acid (AMPA) receptor currents. It is markedly more active than many of its close analogs, and the reasons for this activity difference are not quite clear. Recent crystallographic studies allowed the authors to identify the location of its binding site.

Marine DNA Viral Macro- and Microdiversity from Pole to Pole.

Microbes drive most ecosystems and are modulated by viruses that impact their lifespan, gene flow, and metabolic outputs. However, ecosystem-level impacts of viral community diversity remain difficult to assess due to classification issues and few reference genomes. Here, we establish an ∼12-fold expanded global ocean DNA virome dataset of 195,728 viral populations, now including the Arctic Ocean, and validate that these populations form discrete genotypic clusters.

Multipole models of sulphur for accurate anisotropic electrostatic interactions within force fields.

Nowadays, as computing has become much more available, a fresh momentum has been observed in the field of re-visioning and re-parameterizing the usual tools, as well as estimating for the incorporation of new qualitative capabilities, aimed at making more accurate and reliable predictions in drug discovery processes. Inspired by the success of modelling the electrostatic part of the halogen bonding (XB) by means of the distributed multipole expansion, a study is presented which attempts to extend this approach to a tougher case of σ-hole interaction: sulphur-based chalcogen bonding. To that end, 11 anisotropic models have been derived and tested for their performance in the reproduction of reference ab initio molecular electrostatic potential.

The "hockey sticks" effect revisited: the conformational and electronic properties of 3,7-dithia-1,5-diazabicyclo[3.3.1]nonane from the QTAIM perspective.

The conformational effects in bicyclo[3.3.1]nonanes, while thoroughly studied, have not yet received the full theoretical explanation.

General Purpose Electronegativity Relaxation Charge Models Applied to CoMFA and CoMSIA Study of GSK-3 Inhibitors.

Two fast empirical charge models, Kirchhoff Charge Model (KCM) and Dynamic Electronegativity Relaxation (DENR), had been developed in our laboratory previously for widespread use in drug design research. Both models are based on the electronegativity relaxation principle (Adv. Quantum Chem.

[Blood lymphocytes and mast cells of the detrusor as diagnostic markers of overactive urinary bladder and its immune inflammation].

To identify clinico-laboratory symptoms and pathogenetic factors of overactive bladder syndrome (OBS), we used cytochemical analysis of peripheral blood lymphocyte enzymes in 88 males and females aged 50-75 years with this syndrome (70 patients) and control (18 subjects). Biopsy of the anterior wall of the bladder with examination of detrusor myocytes was made in 28 of 70 patients. OBS patients were found to have reduced aerobic respiration in blood lymphocytes and detruzor cells, dystrophy and atrophy of myocytes, moderate interstitial cell infiltration of the detrusor in increasing number and activity of mast cells, T-lymphocytes (CD4, CD8) and macrophages (CD11).

Fast tools for calculation of atomic charges well suited for drug design.

Two novel approaches to construct empirical schemes for partial atomic charge calculation were proposed. The charge schemes possess important benefits. First, they produce both topologically symmetrical and environment dependent charges.

[Mast cells and innervation of the wall of the hyperactive urinary bladder].

Anterior urinary bladder wall biopsy specimens were examined in 24 males and 4 females, aged 52 to 76 years, who had been suffering from the hyperactive urinary bladder for 1-10 years. Increases in the number and activity of interstitial mast cells and their degranulation and the symptoms of chronic immune inflammation were revealed. Neuromuscular spastic dysfunction of the detrusor is considered to result from the activation of mast cells.

[Allergic inflammation as one of the factors of pathogenesis of overactive urinary bladder].

Overactive bladder (OAB) is still a serious problem because of its high prevalence in men and women. Endoscopic or open detrusor biopsies were obtained from 28 (24 male and 4 female) patients of 52 to 75 years of age with obstructive or idiopathic OAB of 1 to 10 year duration. The control group included 6 males and 2 females without OAB symptoms.

[A potentiometric rapid method of determining the level of phenylacetic acid during the production of beta-lactam antibiotics].

A potentiometric rapid method for control of phenylacetic acid (PAA) concentration in production of ++beta-lactam antibiotics is described. The method is based on ion selective electrodes with a film membrane. The results of the theoretical and experimental studies on estimation of the electrode selectivity specific of PAA in the presence of various interfering ions are presented.