Exposure to Anacardiaceae Volatile Oils and Their Constituents Induces Lipid Peroxidation within Food-Borne Bacteria Cells

The chemical composition of the volatile oils from five Anacardiaceae species and their activities against Gram positive and negative bacteria were assessed. The peroxidative damage within bacterial cell membranes was determined through the breakdown product malondialdehyde (MDA). The major constituents in Anacardium humile leaves oil were (E)-caryophyllene (31.0%) and α-pinene (22.0%), and in Anacardium occidentale oil they were (E)-caryophyllene (15.4%) and germacrene-D (11.5%). Volatile oil from Astronium fraxinifolium leaves were dominated by (E)-β-ocimene (44.1%) and α-terpinolene (15.2%), whilst the oil from Myracrodruon urundeuva contained an abundance of δ-3-carene (78.8%). However, Schinus terebinthifolius leaves oil collected in March and July presented different chemical compositions. The oils from all species, except the one from A. occidentale, exhibited varying levels of antibacterial activity against Staphylococcus aureus, Bacillus cereus and Escherichia coli. Oil extracted in July from S. terebinthifolius was more active against all bacterial strains than the corresponding oil extracted in March. The high antibacterial activity of the M. urundeuva oil could be ascribed to its high δ-3-carene content. The amounts of MDA generated within bacterial cells indicate that the volatile oils induce lipid peroxidation. The results suggest that one putative mechanism of antibacterial action of these volatile oils is pro-oxidant damage within bacterial cell membrane explaining in part their preservative properties.     

Model-based two-way clustering of second-level units in ordinal multilevel latent Markov models

In this paper, an ordinal multilevel latent Markov model based on separate random effects is proposed. In detail, two distinct second-level discrete effects are considered in the model, one affecting the initial probability vector and the other affecting the transition probability matrix of the first-level ordinal latent Markov process. To model these separate effects, we consider a bi-dimensional mixture specification that allows to avoid unverifiable assumptions on the random effect distribution and to derive a two-way clustering of second-level units. Starting from a general model where the two random effects are dependent, we also obtain the independence model as a special case. The proposal is applied to data on the physical health status of a sample of elderly residents grouped into nursing homes. A simulation study assessing the performance of the proposal is also included.

     

ClogPalk: a method for predicting alkane/water partition coefficient

Alkane/water partition coefficients (P_alk) are less familiar to the molecular design community than their 1-octanol/water equivalents and access to both data and prediction tools is much more limited. A method for predicting alkane/water partition coefficient from molecular structure is introduced. The basis for the ClogP_alk model is the strong (R² = 0.987) relationship between alkane/water partition coefficient and molecular surface area (MSA) that was observed for saturated hydrocarbons. The model treats a molecule as a perturbation of a saturated hydrocarbon molecule with the same MSA and uses increments defined for functional groups to quantify the extent to which logP_alk is perturbed by the introduction each functional group. Interactions between functional groups, such as intramolecular hydrogen bonds are also parameterized within a perturbation framework. The functional groups and interactions between them are specified substructurally in a transparent and reproducible manner using SMARTS notation. The ClogP_alk model was parameterized using data measured for structurally prototypical compounds that dominate the literature on alkane/water partition coefficients and then validated using an external test set of 100 alkane/water logP measurements, the majority of which were for drugs.     

Inclusion complexes of Schiff bases as phytogrowth inhibitors

This article details the preparation, characterization and phytotoxic evaluation of several Schiff base inclusion complexes obtained from β-cyclodextrin and p-sulfonic acid calix[6]arene. The inclusion complexes (1:1 molar ratio) were prepared by mixing a 5 mmol L^?1 aqueous solution (containing 1 % DMSO) of Schiff bases (guests) with aqueous solution (containing 1 % DMSO) of 5 mmol L^?1 of β-cyclodextrin or p-sulfonic acid calix[6]arene (hosts). The host–guest systems were characterized via a series of NMR experiments. The ability of the complexes to interfere with the radicle elongation of Sorghum bicolor (dicotyledonous species) and Cucumis sativus (monocotyledonous species) was evaluated. After 48 h, the inclusion complexes inhibited the radicle elongation of both species from 11 to 56 %. The formation of inclusion complexes was also investigated theoretically by molecular dynamics simulations in aqueous solution through implicit approach. Based on the experimental observation, the phytotoxic activity evaluated can be attributed to the formation of host–guest systems. This was supported by the theoretical findings based on stable interaction energy analyses for all the studied supramolecular systems.     

Potassium exchanged layered zirconium phosphate as catalyst in the preparation of 4H-chromenes

Substituted 4H-chromenes were easily prepared by reaction of salicylaldehydes and ethylcyanoacetate in solvent free conditions using potassium exchanged layered zirconium phosphate as catalyst.     

Removal and recovery of nitriles from gaseous streams: An IR study of acetonitrile adsorption on and desorption from inorganic solids

The adsorption and the desorption of acetonitrile over several different inorganic solids (such as silicas, aluminas, modified aluminas, silica-aluminas, metal oxides, protonic zeolites, alkali-metal zeolites, and clays) have been investigated by IR spectroscopy. Different kinds of interactions (weak to strong hydrogen-bonding, coordination on Lewis acid sites, different kinds of surface chemical reactions) have been observed. The temperature needed for acetonitrile desorption from these solids has also been determined. Silicas and alkali metal zeolites have been found to allow molecular adsorption without reactivity and to allow desorption in mild conditions.     

On the Dynamics of the Glass Transition on Bethe Lattices

The Glauber dynamics of disordered spin models with multi-spin interactions on sparse random graphs (Bethe lattices) is investigated. Such models undergo a dynamical glass transition upon decreasing the temperature or increasing the degree of constrainedness. Our analysis is based upon a detailed study of large scale rearrangements which control the slow dynamics of the system close to the dynamical transition. Particular attention is devoted to the neighborhood of a zero temperature tricritical point. Both the approach and several key results are conjectured to be valid in a considerably more general context. PACS Numbers:75.50.Lk (Spin glasses), 64.70.Pf (Glass transitions), 89.20.Ff (Computer science     

Reconstruction on Trees and Spin Glass Transition

Consider an information source generating a symbol at the root of a tree network whose links correspond to noisy communication channels, and broadcasting it through the network. We study the problem of reconstructing the transmitted symbol from the information received at the leaves. In the large system limit, reconstruction is possible when the channel noise is smaller than a threshold.We show that this threshold coincides with the dynamical (replica symmetry breaking) glass transition for an associated statistical physics problem. Motivated by this correspondence, we derive a variational principle which implies new rigorous bounds on the reconstruction threshold. Finally, we apply a standard numerical procedure used in statistical physics, to predict the reconstruction thresholds in various channels. In particular, we prove a bound on the reconstruction problem for the antiferromagnetic “Potts” channels, which implies, in the noiseless limit, new results on random proper colorings of infinite regular trees.This relation to the reconstruction problem also offers interesting perspective for putting on a clean mathematical basis the theory of glasses on random graphs. PACS: 02.50.−r (Probability theory, stochastic processes, and statistics), 64.70.Pf (Glass transitions), 89.75.Hc (Networks and genealogical trees)