Unravelling the anticancer potency of 1,2,4-triazole-N-arylamide hybrids through inhibition of STAT3: synthesis and in silico mechanistic studies

Molecular Diversity - The discovery of potent STAT3 inhibitors has gained noteworthy impetus in the last decade. In line with this trend, considering the proven biological importance of...     

DYNGA: a general purpose QM-MM-MD program. I. Application to water

We present a general purpose QM-MM-MD engine (DYNGA) designed to test alternative hybrid Hamiltonians geared towards the treatment of problems of interest in structural biology including the use of experimental data constraints. In this first presentation we use DYNGA to explore the behaviour of a traditional QM-MM approach in the treatment of the water—water interaction. We find the potential energy hypersurface for the water dimer computed with the HF 4–31G*/TIP3P hybrid Hamiltonian tends to be too flat. We also explore the effect of using traditional QM-MM techniques on proton wires and conclude there is a need for improvement, possibly addressed by using polarizable force fields.     

A family study in Oman: large, consanguineous, polygamous Omani Arab pedigrees

OBJECTIVE: To establish a suitable human model for the study of the genetics of complex diseases. METHODS: We have selected an Omani Arab population to provide the statistical power required to study the genetics of complex diseases with confidence. This model consists of five multigenerational highly inbred pedigrees, descending from a small number of founders just a few generations ago with environmental homogeneity, restricted geographical distribution, detailed records and well-ascertained and -validated pedigrees. Stringent criteria were adopted for defining the phenotypes of hypertension, diabetes mellitus, dyslipidemias and obesity. The SOLAR genetic software package was used to draw the pedigree structure. RESULTS: Outstanding statistical power to detect susceptibility loci was obtained. CONCLUSIONS: This model represents a large homogeneous human family-based population for the study of genetic and environmental factors contributing to complex diseases.     

PAST AND FUTURE MANAGEMENT OF A COLLAPSED FISHERY: THE BAY OF BISCAY ANCHOVY

Abstract We analyze the efficiency of the international management of the Bay of Biscay anchovy. While a sharing agreement between France and Spain has been in place since 1992, the fish stock collapsed in 2005 and the fishery closed from 2005 to spring 2010. We consider differences in production technologies between both countries and calibrate our model using data from 1987 to 2009. Our results suggest two sources of rent dissipation under the existing sharing agreement: inefficient quota allocation and production inefficiencies due to inflexible national regulations. We discuss several alternatives to improve management.     

Design,synthesis, and molecular docking studies of new [1,2,4]triazolo[4,3-a]quinoxaline derivatives as potential A2B receptor antagonists

Molecular Diversity - Many shreds of evidence have recently correlated A2B receptor antagonism with anticancer activity. Hence, the search for an efficient A2B antagonist may help in the...     

ConFlo III - an interface for high precision delta(13)C and delta(15)N analysis with an extended dynamic range

A newly developed interface coupling a CHN combustion device (elemental analyser 'EA') to an isotope ratio mass spectrometer is described and evaluated. The purpose of the device is to extend the dynamic range of delta(13)C and delta(15)N analysis from less than 2 orders of magnitude to more than 3 orders of magnitude. Carbon isotope ratio measurements of atropine as a model compound have been performed analysing between 1 μg to 5 mg C with acceptable to excellent precision (0.6 to 0.06 per thousand, delta-notation). The correction due to the blank signal is critical for sample amounts smaller than 4 μg C. The maximum sample weight is determined by the combustion capacity of the EA. Larger sample amounts are measured using dilution of a small part of the EA effluent with helium. The dilution mechanism works virtually free of isotope fractionation. Copyright 1999 John Wiley & Sons, Ltd.     

Synthesis, structure characterization and magnetic properties of nanosize LiCo1 − y Ni y O2 prepared by sol–gel citric acid route

Single phase LiCo_1 − y Ni _y O₂ (y = 0.4 and 0.5) with fine particles and high homogeneity was synthesized by “chimie douce” assisted by citric acid as the polymeric agent and investigated as positive electrodes in rechargeable lithium batteries. The long-range and short-range structural properties are investigated with experiments including X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), and superconducting quantum interference device magnetometry. The physicochemical properties of the powders (crystallinity, lattice constants, grain size) have been investigated in this composition. The powders adopted the α-NaFeO₂ structure as it appeared from XRD and FTIR results. Magnetic measurements shows signal at low temperature attributed to the magnetic domains in the nanostructure sample from which we estimated that the cation mixing are 3.35 and 4.74% for y = 0.4 and 0.5 in LiCo_1 − y Ni _y O₂, respectively. LiCo_0.5Ni_0.5O₂ cathode yields capacity (135 mAh g⁻¹) compared to LiCo_0.6Ni_0.4O₂ cathode (147 mAh g⁻¹) when discharged to a cutoff voltage of 2.9 V vs. Li/Li⁺. Lower capacity loss and higher discharge efficiency percentage are observed for the cell of LiCo_0.6Ni_0.4O₂ cathode.     

The relation between GTi-spaces and fuzzy proximity spaces, G-compact spaces, fuzzy uniform spaces

In this paper, we study the relation between the fuzzy separation axioms, which had been introduced by the authors in 2001, and the fuzzy proximity defined by Katsaras in 1980. We study also the relation between our fuzzy separation axioms and the G-compactness defined by Gähler in 1995. Moreover, we show here the relation between these fuzzy separation axioms and the fuzzy uniform structures introduced and studied by Gähler and the first author in 1998.     

Asymptotic enumeration ofN-free partial orders

LetN(n) andN ^* (n) denote, respectively, the number of unlabeled and labeledN-free posets withn elements. It is proved thatN(n)=2 ^{n logn+o(n logn)} andN ^*(n)=2^{2n logn+o(n logn)}. This is obtained by considering the class ofN-free interval posets which can be easily counted.