Higher Order Turán Inequalities

The celebrated Turán inequalities , where denotes the Legendre polynomial of degree , are extended to inequalities for sums of products of four classical orthogonal polynomials. The proof is based on an extension of the inequalities , which hold for the Maclaurin coefficients of the real entire function in the Laguerre-Pólya class, .

     

In vitro evaluation of cytotoxic and mutagenic activity of avarol

The cytotoxicity of avarol, a main secondary metabolite of the Mediterranean sponge Dysidea avara, was in vitro screened by MTT assay against four human tumour cell lines. The colon HT-29 tumour cells practically showed to be the only sensitive ones towards this organic compound. No toxicity was found against the fetal lung fibroblast MRC-5 cells at the concentrations tested. In comparison with doxorubicin, used as a positive control, avarol actually exhibited at least 588-fold less toxicity towards normal MRC-5 cells. Finally, comet assay indicated that DNA fragmentation was almost fivefold higher upon the treatment with doxorubicin, compared to avarol. The obtained results have actually confirmed that avarol scaffold may contribute to development of new cytostatics inspired by nature.     

Sesquiterpene lactones-based classification of the family asteraceae using neural networks and k-nearest neighbors

In a recent publication we described the application of an unsupervised learning method using self-organizing maps to the separation of three tribes and seven subtribes of the plant family Asteraceae based on a set of sesquiterpene lactones (STLs) isolated from individual species. In the present work, two different structure representations--atom counts (2D) and radial distribution function (RDF) (3D)--and two supervised classification methods--counterpropagation neural networks and k-nearest neighbors (k-NN)--were used to predict the tribe in which a given STL occurs. The data set was extended from 144 to 921 STLs, and the Asteraceae tribes were augmented from three to seven. The k-NN classifier with k = 1 showed the best performance, while the RDF code outperformed the atom counts. The quality of the obtained model was assessed with two test sets, which exemplified two possible applications: (1) finding a plant source for a desired compound and (2) based on a plant species chemical profile (STLs): (a) study the relationship between the current taxonomic classification and plant's chemistry and (b) assign a species to a tribe by majority vote. In addition, the problem of defining the applicability domain of the models was assessed by means of two different approaches-principal component analysis combined with Hotelling T2 statistic and an a posteriori probability-based rule.     

Structure-fluorescence contrast relationship in cyanine DNA intercalators: toward rational dye design

The fluorescence enhancement mechanisms of a series of DNA stains of the oxazole yellow (YO) family have been investigated in detail using steady-state and ultrafast time-resolved fluorescence spectroscopy. The strong increase in the fluorescence quantum yield of these dyes upon DNA binding is shown to originate from the inhibition of two distinct processes: 1) isomerisation through large-amplitude motion that non-radiatively deactivates the excited state within a few picoseconds and 2) formation of weakly emitting H-dimers. As the H-dimers are not totally non-fluorescent, their formation is less efficient than isomerisation as a fluorescent contrast mechanism. The propensity of the dyes to form H-dimers and thus to reduce their fluorescence contrast upon DNA binding is shown to depend on several of their structural parameters, such as their monomeric (YO) or homodimeric (YOYO) nature, their substitution and their electric charge. Moreover, these parameters also have a substantial influence on the affinity of the dyes for DNA and on the ensuing sensitivity for DNA detection. The results give new insight into the development and optimisation of fluorescent DNA probes with the highest contrast.     

The first synthesis of furazano[3,4‐b][1,6]naphthyridines

Reaction of 6‐acetyl‐7‐aminofurazano[3,4‐b]pyridines with DMFDMA afforded N,N‐dimethylformamidines that were cyclized to the novel furazan‐fused [1,6]naphthyridine system by treatment with sodium methylate in good yield. The tricyclic system is characterized by X‐ray crystallography.     

Monotonicity of zeros of Laguerre polynomials

Denote by x_nk(α), k=1,…,n, the zeros of the Laguerre polynomial . We establish monotonicity with respect to the parameter α of certain functions involving x_nk(α). As a consequence we obtain sharp upper bounds for the largest zero of .     

VideoAFM--a new tool for high speed surface analysis

The VideoAFM provides a 1000 fold increase in image rate compared to conventional atomic force microscopes, giving nanometre resolution images of surfaces at a rate of 15 frames s(-1), which is approximately 1 million pixels s(-1). Images of high stiffness surfaces such as calibration grids are provided for the first time, and allow for a more rigorous examination of the meaning of the data obtained with the VideoAFM. Instrumental changes that could provide true topographic images are discussed. The advantages of a high speed scanning technique that is integrated within a conventional AFM are outlined. Particular emphasis is given to the capability to 'tile' images, and hence rapidly map large areas with nanometre resolution. It is found that the inherent increase in stability that comes from a high frame rate leads to the possibility of manually manipulating the sample while maintaining a sharp image, allowing real-time user interaction with the AFM. The possible application of the VideoAFM approach for the very rapid analysis of surface properties and, ultimately, surface chemistry is discussed and some possible routes are given.     

The radioactivity and the chemical nature of additives as factors determining the photocatalytic activity of TiO2

Microcomposites consisting of TiO₂ and ThF₄ or UO₃ (0.5?C2% of the TiO₂ mass) are produced by sol-gel synthesis of TiO₂ in presence of the respective additives. X-ray diffraction study reveals small effect of the latter on TiO₂ phase composition and cell parameters and significant influence on the crystallite size and UV/Vis reflectance spectra. The photocatalytic tests in presence of TiO₂-ThF₄ microcomposites under UV and solar irradiation show a non-monotonic increase of the Malachite Green degradation rate constant with the increase of ThF₄-content. No changes in the photocatalytic activity are observed in the presence of UO₃ but the latter composites exhibit activity in darkness. The results are compared with previously reported data on the performance of TiO₂-ThO₂ photocatalyst with the same radioactivity and suggest that both radioactivity and the chemical nature of the dopants are responsible for the photocatalytic performance of TiO₂-based composites containing radioactive substances.      

On the Double Salt Formation in the Systems Rb2SeO4=ZnSeO4=H2O andCs2SeO4=ZnSeO4=H2O at 25°C

 The solubilities in the systems Rb₂SeO₄=ZnSeO₄=H₂O and Cs₂SeO₄=ZnSeO₄=H₂O at 25°C were studied by the method of isothermal decrease of supersaturation. Comparatively wide crystallization fields of the double salts Rb₂Zn(SeO₄)₂ċ6H₂O and Cs₂Zn(SeO₄)₂ċ6H₂O are observed in the solubility diagrams. The double salts form monoclinic crystals which are isostructural with those of the corresponding rubidium and cesium zinc sulfate hexahydrates. TG and TDA measurements indicate that the double salts lose their crystallization water in one step in the temperature intervals of 50–160°C (rubidium salt) and 70–150°C (cesium salt).     

Structure of Polymer Brushes in Cylindrical Tubes: A Molecular Dynamics Simulation

Summary: Molecular dynamics simulations of a coarse‐grained bead‐spring model of flexible macromolecules tethered with one end to the surface of a cylindrical pore are presented. Chain length N and grafting density σ are varied over a wide range and the crossover from “mushroom” to “brush” behavior is studied for three pore diameters. The monomer density profile and the distribution of the free chain ends are computed and compared to the corresponding model of polymer brushes at flat substrates. It is found that there exists a regime of N and σ for large enough pore diameter where the brush height in the pore exceeds the brush height on the flat substrate, while for large enough N and σ (and small enough pore diameters) the opposite behavior occurs, i.e. the brush is compressed by confinement. These findings are used to discuss the corresponding theories on polymer brushes at concave substrates.

Snapshot picture of a brush grafted inside of a cylinder, for , , displaying different chains in distinct colors in order to be able to distinguish them. Top shows a side view of the cylinder, and the lower part a view of the cross‐section. Note that the particles forming the cylindrical wall are not displayed.