Determination of "structure-activity" relationship based on analysis of possible biological transformations of the "Triazavirin" drug

Разработаны удобные методы получения некоторых продуктов возможных биотрансформаций препарата «Триазавирин», а также исследована биологическая активность этих соединений. Исследована реакция нуклеофильного замещения нитрогруппы S- и N-нуклеофилами. Показана возможность замещения нитрогруппы биогенными нуклеофилами. Исследованы окислительные превращения «Триазавирина» и химические свойства продуктов окисления.Convenient methods for the preparation of possible biotransformation products of "Triazavirin" were developed, and biological activity of these compounds was investigated. The reaction of nitro-group nucleophilic substitution by S-and N-nucleophiles was studied. The possibility of nitro group substitution by biogenic nucleophilic agents was shown. The oxidative conversion of "Triazavirin" and the chemical properties of the products of oxidation were studied.Программа развития УрФУ на 2013 год (п.2.1.2.1

Tuning the properties of complex transparent conducting oxides: role of crystal symmetry, chemical composition and carrier generation

The electronic properties of single- and multi-cation transparent conducting oxides (TCOs) are investigated using first-principles density functional approach. A detailed comparison of the electronic band structure of stoichiometric and oxygen deficient In$_2$O$_3$, $\alpha$- and $\beta$-Ga$_2$O$_3$, rock salt and wurtzite ZnO, and layered InGaZnO$_4$ reveals the role of the following factors which govern the transport and optical properties of these TCO materials: (i) the crystal symmetry of the oxides, including both the oxygen coordination and the long-range structural anisotropy; (ii) the electronic configuration of the cation(s), specifically, the type of orbital(s) -- $s$, $p$ or $d$ -- which form the conduction band; and (iii) the strength of the hybridization between the cation's states and the p-states of the neighboring oxygen atoms. The results not only explain the experimentally observed trends in the electrical conductivity in the single-cation TCO, but also demonstrate that multicomponent oxides may offer a way to overcome the electron localization bottleneck which limits the charge transport in wide-bandgap main-group metal oxides. Further, the advantages of aliovalent substitutional doping -- an alternative route to generate carriers in a TCO host -- are outlined based on the electronic band structure calculations of Sn, Ga, Ti and Zr-doped InGaZnO$_4$. We show that the transition metal dopants offer a possibility to improve conductivity without compromising the optical transmittance

Global gyrokinetic simulations of intrinsic rotation in ASDEX Upgrade Ohmic L-mode plasmas

Non-linear, radially global, turbulence simulations of ASDEX Upgrade (AUG) plasmas are performed and the nonlinear generated intrinsic flow shows agreement with the intrinsic flow gradients measured in the core of Ohmic L-mode plasmas at nominal parameters. Simulations utilising the kinetic electron model show hollow intrinsic flow profiles as seen in a predominant number of experiments performed at similar plasma parameters. In addition, significantly larger flow gradients are seen than in a previous flux-tube analysis (Hornsby et al {\it Nucl. Fusion} (2017)). Adiabatic electron model simulations can show a flow profile with opposing sign in the gradient with respect to a kinetic electron simulation, implying a reversal in the sign of the residual stress due to kinetic electrons. The shaping of the intrinsic flow is strongly determined by the density gradient profile. The sensitivity of the residual stress to variations in density profile curvature is calculated and seen to be significantly stronger than to neoclassical flows (Hornsby et al {\it Nucl. Fusion} (2017)). This variation is strong enough on its own to explain the large variations in the intrinsic flow gradients seen in some AUG experiments. Analysis of the symmetry breaking properties of the turbulence shows that profile shearing is the dominant mechanism in producing a finite parallel wave-number, with turbulence gradient effects contributing a smaller portion of the parallel wave-vector

Model of Economic Phenomenon

As is known, economic phenomena represent the most important part of the subject of economic science. However, modern economic theory avoids a clear definition of this category. Thus, it remains unclear what is economic phenomena, and thus the economy is in its essence as suc

Tunable Conductivity and Conduction Mechanism in a UV light activated electronic conductor

A tunable conductivity has been achieved by controllable substitution of a novel UV light activated electronic conductor. The transparent conducting oxide system H-doped Ca12-xMgxAl14O33 (x = 0; 0.1; 0.3; 0.5; 0.8; 1.0) presents a conductivity that is strongly dependent on the substitution level and temperature. Four-point dc-conductivity decreases with x from 0.26 S/cm (x = 0) to 0.106 S/cm (x = 1) at room temperature. At each composition the conductivity increases (reversibly with temperature) until a decomposition temperature is reached; above this value, the conductivity drops dramatically due to hydrogen recombination and loss. The observed conductivity behavior is consistent with the predictions of our first principles density functional calculations for the Mg-substituted system with x=0, 1 and 2. The Seebeck coefficient is essentially composition- and temperature-independent, the later suggesting the existence of an activated mobility associated with small polaron conduction. The optical gap measured remains constant near 2.6 eV while transparency increases with the substitution level, concomitant with a decrease in carrier content.Comment: Submitted for publicatio