Graphitic molecules with partial "zig/zag" periphery

A new synthetic protocol that affords novel hexa-peri-hexabenzocoronene (HBC) derivatives with partial "zig/zag" periphery and dramatically different electronic properties has been developed, which represents an important step toward understanding structure-property relationships of graphitic materials. The scope of this methodology was broadened by application to a much larger polycyclic aromatic hydrocarbon (PAH) with a more extended "zig/zag" character.     

Detection and quantitative analysis of carbendazim herbicide on Ag nanoparticles via surface‐enhanced Raman scattering

Carbendazim (MBC) is a fungicide widely used in agriculture, and there are serious concerns regarding the health risks that could be caused by this fungicide. Here, we explore its ultrasensitive detection by surface‐enhanced Raman scattering (SERS). First, to obtain maximum SERS signal, the adsorption of the target molecule onto metallic surface is essential. Therefore, we study the adsorption of the MBC onto the nanoparticle surface by SERS under different experimental conditions, such as different synthesis methods of nanoparticle, variable excitation wavelength, and fungicide concentration with the aim to detect MBC at low concentrations. Experiments are carried out with three kinds of colloidal nanoparticles: Ag and Au reduced by citrate and Ag reduced by hydroxylamine. However, mainly Ag colloids are highly efficient in the SERS detection of MBC. In addition, theoretical calculations of MBC Raman spectrum and that of the surface complex are used to help with the understanding the mechanisms responsible for the interaction between MBC and Ag. Ultraviolet–visible absorption spectroscopy showed displacement to the red of the plasmon resonance of Ag colloid in the presence of MBC. Copyright © 2015 John Wiley & Sons, Ltd.     

On goodness-of-fit testing for ergodic diffusion process with shift parameter

A problem of goodness-of-fit test for ergodic diffusion processes is presented. In the null hypothesis the drift of the diffusion is supposed to be in a parametric form with unknown shift parameter. Two Cramer–von Mises type test statistics are studied. The first test uses the local time estimator of the invariant density, the second one uses the empirical distribution function. The unknown parameter is estimated via the maximum likelihood estimator. It is shown that the limit distribution of the two test statistics does not depend on the unknown parameter, thus both the tests are asymptotically parameter free. Some considerations on the consistency of the proposed tests and some simulation studies are also given.     

Synthesis, modeling and evaluation of 3'-(1-aryl-1H-tetrazol-5-ylamino)-substituted 3'-deoxythymidine derivatives as potent and selective human mitochondrial thymidine kinase inhibitors

Based on the presumed binding mode of an earlier identified inhibitor, we herein report new 3'-modified nucleosides as potent and selective inhibitors of mitochondrial thymidine kinase (TK2). A series of thirteen 3'-amino-, 3'-guanidino- and 3'-tetrazole-containing nucleosides were synthesized and evaluated for their TK2 inhibitory activity. Within the tetrazole series, compounds with nanomolar inhibitory activity were identified. A homology model of TK2 allowed to elucidate the observed activities. Introduction of a 2-bromovinyl group on C-5 of the pyrimidine base of the most promising 3'-derivative further improved the inhibitory activity, and caused a significant increase in the selectivity for TK2 versus TK1. Interestingly, for the current series of analogues, a strong correlation was observed between TK2 and Drosophila melanogaster dNK inhibition, further substantiating the phylogenetic relationship between these two nucleoside kinases.     

N-Polybenzylated alicyclic 1,2-diamines: cytotoxicity and G1 phase arrest in cancer cell line

Cytotoxicity in the \(\upmu \hbox {M}\) range was observed in cancer cell lines treated with N,N, \(N^{\prime }\!,\!N^{\prime }\) -tetrabenzyl-4,5-diamino-2-cyclopentenone. Cell cycle analysis on HeLa cells showed a clear G1 phase arrest. A preliminary SAR on structural analogs was performed in order to identify the pharmacophores.     

Fast-neutron dose evaluation in BNCT with Fricke gel layer detectors

Boron neutron capture therapy (BNCT) is a cancer radiotherapy that uses epithermal and thermal neutron beams. The determination of the absorbed dose in healthy tissue, separating the various dose contributions having different radiobiological effectiveness (RBE) is of great importance for therapy planning. However, a standard code of practice has not yet been established because suitable methods for dosimetry in BNCT are still in progress.A study about the characterization of the epithermal column of the LVR-15 research reactor in ?e? (CZ) has been performed, in particular concerning the fast-neutron dose. This dose is not negligible and its determination is important owing to its high RBE. Fast-neutron and photon dose distributions in a water phantom have been measured by means of Fricke gel layer dosimeters. Even if gel layer dosimetry is not yet standardized, it is presently the only method for obtaining images of each dose contribution in BNCT neutron fields.The results were compared with values measured with thermoluminescence detectors, twin ionization chambers data taken from literature and Monte Carlo simulations.     

Bioconcentration of zinc and its effect on the biochemical constituents of the gill tissues of Labeo rohita: An FT-IR study

In the present work, an attempt has been made to assess the bioconcentration and distribution of zinc on the selected organs of Labeo rohita and to study the effect of zinc exposure on the biochemical constitutions of gill tissues of L. rohita by using FT-IR Spectroscopy. The concentration pattern in the organs reveals that the liver is the prime site of metal binding and muscle accumulates least metal concentration. The accumulation profile is in the order: liver > gill > kidney > brain > bone > muscle. It has also been observed that the administration of chelating agent d-Penicillamine (DPA) reduces the zinc concentration in all tissues more effectively than the administration of the chelating agent Ethylene Diamine Tetra Acetic acid. The FT-IR spectra reveal that zinc exposure causes significant changes in the biochemical constitutions of the gill tissues. It causes an alteration in the protein secondary structures by decreasing the α-helix and increasing the β-sheet contents. Further, it has been observed that the administration of chelating agent DPA improves the protein and lipid contents in the gill tissues compared to zinc exposed tissues. This result shows that DPA is the effective chelator of zinc in reducing the body burden of L. rohita fingerlings. In conclusion, the findings of the current study suggest that zinc exposure causes significant changes in both lipids and proteins of the gill tissues, and changes the protein profile in favour of β-sheet structure.