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51.
Oxidative stress plays a key role in the pathophysiology of many diseases. Hydroxyl radical is the oxidative species most commonly causing damage to cells. The aim of this work was to optimize the method for antioxidant activity determination on a model lipophilic geranylated flavanone, diplacone. This method uses protection of plasmid DNA from oxidation by a hydroxyl radical generated by the Fenton reaction involving oxidation of metal ions using H2O2 and ascorbate. The method was optimized for lipophilic compounds using several solvents and co-solvents. It was found that (2-hydroxypropyl)-β-cyclodextrin (0.1 mass % aq. sol.) is the best co-solvent for our model lipophilic compound to measure the antioxidant activity by the method presented. Other solvents, namely dimethyl sulfoxide, Cremophor EL® (0.1 mass % aq. sol.), ethanol, and methanol, were not suitable for the determination of the antioxidant activity by the method described. Tween 80 (0.1 mass % aq. sol.) and a mixture of 10 vol. % ethanol and 9 mass % bovine serum albumin (aq. sol.) significantly decreased the antioxidant activity of the model lipophilic compound and thus were not suitable for this method. 相似文献
52.
The system CuO/In2O3/P2O5 has been investigated using solid state reaction between CuO, In2O3 and (NH4)2HPO4 in silica glass crucibles at 900 °C. The powder samples were characterized by X‐ray diffraction, thermal analysis and FT‐IR spectroscopy. Orange single crystals of the new quaternary phase were achieved by the process of crystallization with mineralizers in sealed silica glass ampoules. They were then analyzed with EDX and single‐crystal X‐ray analysis in which the composition Cu8In8P4O30 with the triclinic space group P$\bar{1}$ (No 2) with a = 7,2429(14) Å, b = 8,8002(18) Å, c = 10,069(2) Å, α = 103,62(3)°, β = 106,31(3)°, γ = 101,55(3)° and Z = 1 was found. The three‐dimensional framework consists of [InO6] octahedra and distorted [CuO6] octahedra, overcaped [InO7] prisms and [PO4] tetrahedra, also trigonal [(CuIn)O5] bipyramids and distorted [(CuIn)O6] octahedra, where copper and indium are partly exchanged against each other. Cu8In8P4O30 exhibits an incongruent melting point at 1023 °C. 相似文献
53.
Senka Djaković Ivan Kodrin Vilko Smrečki Predrag Novak Zlatko Mihalić Dinko Žiher Jasmina Lapić Vladimir Rapić 《Tetrahedron》2014
In this study we present a synthesis and conformational analysis of 1′-acetylferrocene amino acid derivatives of type Ac–Fn–CO–AA–Y (Fn=ferrocene-1,1-diyl; AA=Gly, Ala or Val; Y=OMe or NHMe) as a simple model for parallel β-helical peptides. Derivatives with only one amino acid adopt a reduced number of total conformations and allow a more exact analysis of intramolecular hydrogen bonds (IHB) close to the ferrocene unit. Conformational analysis of these bioconjugates was performed by a combination of spectroscopic techniques (IR, NMR and CD) and corroborated by solution-phase DFT calculations. The investigation of ester conjugates 1–3 indicates the coexistence of non-bonded (an open forms) and hydrogen bonded NHa group forming a 7-membered ring (γ-turn). The amide derivatives 4–6 with an additional NHb hydrogen bond donor are mostly constituted of conformers with a 10-membered ring (β-turn) as a single IHB pattern or the β-turn accompanied by a 7-membered ring (γ-turn) containing NHa group. The exchange of the amino acid side-chain does not significantly affect the conformational properties and IHB pattern of the studied conjugates 1–6. 相似文献
54.
A detailed study of the geometry, aromatic character, electronic and magnetic properties for a series of positively charged N-doped polycyclic aromatic hydrocarbons (PAHs) was performed. Magnetic properties of the examined molecules were analyzed by means of the magnetically induced current density calculated using the diamagnetic-zero version of the continuous transformation of origin of current density (CTOCD-DZ) method. The comparative study of the local aromaticity of the studied molecules was performed using several different indices: energy effect (ef), harmonic oscillator model of aromaticity (HOMA) index, six centre delocalization index (SCI) and nucleus independent chemical shifts (NICS). The presence of N-atoms in the inner rings was found to cause a planarity distortion in the studied N-doped systems. The geometric changes and charged nature of the studied N-doped systems do not significantly influence the current density and the local aromaticity distribution in comparison with the corresponding parent benzenoid hydrocarbons. The present study demonstrates how quantum chemical calculations can be used for rational design of novel PAHs and for fine tuning of their properties. 相似文献
55.
Membrane transport proteins are essential for cellular uptake of numerous salts, nutrients and drugs. Bilitranslocase is a transporter, specific for water-soluble organic anions, and is the only known carrier of nucleotides and nucleotide-like compounds. Experimental data of bilitranslocase ligand specificity for 120 compounds were used to construct classification models using counter-propagation artificial neural networks (CP-ANNs) and support vector machines (SVMs). A subset of active compounds with experimentally determined transport rates was used to build predictive QSAR models for estimation of transport rates of unknown compounds. Several modelling methods and techniques were applied, i.e. CP-ANN, genetic algorithm, self-organizing mapping and multiple linear regression method. The best predictions were achieved using CP-ANN coupled with a genetic algorithm, with the external validation parameter QV2 of 0.96. The applicability domains of the models were defined to determine the chemical space in which reliable predictions can be obtained. The models were applied for the estimation of bilitranslocase transport activity for two sets of pharmaceutically interesting compounds, antioxidants and antiprions. We found that the relative planarity and a high potential for hydrogen bond formation are the common structural features of anticipated substrates of bilitranslocase. These features may serve as guidelines in the design of new pharmaceuticals transported by bilitranslocase. 相似文献
56.
57.
58.
59.
Emil Žagar 《BIT Numerical Mathematics》2002,42(3):670-688
In this paper the problem of G
2 continuous interpolation of curves in
d
by polynomial splines of degree n is studied. The interpolation of the data points and two tangent directions at the boundary is considered. The case n = r + 2 = d, where r is the number of interior points interpolated by each segment of the spline curve, is studied in detail. It is shown that the problem is uniquely solvable asymptotically, e., when the data points are sampled regularly and sufficiently dense, and lie on a regular, convex parametric curve in
d
. In this case the optimal approximation order is also determined. 相似文献
60.
Alexander Ženíšek 《Applications of Mathematics》1999,44(3):169-241
Making use of a surface integral defined without use of the partition of unity, trace theorems and the Gauss-Ostrogradskij theorem are proved in the case of three-dimensional domains with a Lipschitz-continuous boundary for functions belonging to the Sobolev spaces H
1,p
() (1 p < ). The paper is a generalization of the previous author's paper which is devoted to the line integral. 相似文献