Application of Cascade Correlation Networks for Structures to Chemistry

We present the application of Cascade Correlation for structures to QSPR (quantitative structure-property relationships) and QSAR (quantitative structure-activity relationships) analysis. Cascade Correlation for structures is a neural network model recently proposed for the processing of structured data. This allows the direct treatment of chemical compounds as labeled trees, which constitutes a novel approach to QSPR/QSAR. We report the results obtained for QSPR on Alkanes (predicting the boiling point) and QSAR of a class of Benzodiazepines. Our approach compares favorably versus the traditional QSAR treatment based on equations and it is competitive with ad hoc MLPs for the QSPR problem.     

The Same Metabolic Response to FGF21 Administration in Male and Female Obese Mice Is Accompanied by Sex-Specific Changes in Adipose Tissue Gene Expression

The preference for high-calorie foods depends on sex and contributes to obesity development. Fibroblast growth factor 21 (FGF21) beneficially affects taste preferences and obesity, but its action has mainly been studied in males. The aim of this study was to compare the effects of FGF21 on food preferences and glucose and lipid metabolism in C57Bl/6J male and female mice with diet-induced obesity. Mice were injected with FGF21 or vehicle for 7 days. Body weight, choice between standard (SD) and high-fat (HFD) diets, blood parameters, and gene expression in white (WAT) and brown (BAT) adipose tissues, liver, muscles, and the hypothalamus were assessed. Compared to males, females had a greater preference for HFD; less WAT; lower levels of cholesterol, glucose, and insulin; and higher expression of Fgf21, Insr, Ppara, Pgc1, Acca and Accb in the liver and Dio2 in BAT. FGF21 administration decreased adiposity; blood levels of cholesterol, glucose, and insulin; hypothalamic Agrp expression, increased SD intake, decreased HFD intake independently of sex, and increased WAT expression of Pparg, Lpl and Lipe only in females. Thus, FGF21 administration beneficially affected mice of both sexes despite obesity-associated sex differences in metabolic characteristics, and it induced female-specific activation of gene expression in WAT.     

Fatty Acid Deoxygenation in Supercritical Hexane over Catalysts Synthesized Hydrothermally for Biodiesel Production

Deposition of catalytically active metal‐containing compounds on solid porous supports by using superheated (subcritical) water is a promising way to produce materials with unique physicochemical and catalytic properties. The hydrothermal method has been found to give catalysts with high surface area, fine distribution of the active phase, and high catalytic activity. In the current work, the catalytic activities of 10 % Ni and 10 % Co deposited on hyper‐cross‐linked polystyrene (HPS) by the hydrothermal method in the supercritical deoxygenation of fatty acids were compared. 10 % Ni/HPS was found to be the most active catalyst in the deoxygenation of stearic acid in supercritical n‐hexane.     

Mitochondrial Mutations and Genetic Factors Determining NAFLD Risk

NAFLD (non-alcoholic fatty liver disease) is a widespread liver disease that is often linked with other life-threatening ailments (metabolic syndrome, insulin resistance, diabetes, cardiovascular disease, atherosclerosis, obesity, and others) and canprogress to more severe forms, such as NASH (non-alcoholic steatohepatitis), cirrhosis, and HCC (hepatocellular carcinoma). In this review, we summarized and analyzed data about single nucleotide polymorphism sites, identified in genes related to NAFLD development and progression. Additionally, the causative role of mitochondrial mutations and mitophagy malfunctions in NAFLD is discussed. The role of mitochondria-related metabolites of the urea cycle as a new non-invasive NAFLD biomarker is discussed. While mitochondria DNA mutations and SNPs (single nucleotide polymorphisms) canbe used as effective diagnostic markers and target for treatments, age and ethnic specificity should be taken into account.     

Synthesis of triazenoazaindoles: a new class of triazenes with antitumor activity

Despite improvements in the treatment and prevention of cancer, the number of new diagnoses continues to rise; this has fuelled substantial interest in the development of new and effective chemotherapeutic agents. Compounds of the triazene class, such as dacarbazine, have been used in the clinical management of many cancer types including brain, leukemia, and melanoma. A new compound class bearing a triazenoazaindole scaffold was synthesized with the aim of identifying new antiproliferative agents. Compounds 5a-g and 6a-c were screened against a panel of human tumor cell lines, and two of them, 5e and 5f, showed cytotoxicity (GI(50) range: 2.2-8.2 μM) in all cell lines. These two compounds even maintained their cytotoxicity in some multidrug-resistant cell lines. Flow cytometry analysis demonstrated their ability to induce cell death by apoptosis with involvement of lysosomes.     

Photoelectric, nonlinear optical and photorefractive properties of polymer/carbon nanotube composites

Photoelectric and photorefractive properties at 1064 nm and 1550 nm and also nonlinear optical and electron-transport characteristics were investigated in polyvinylcarbazole (PVK) and aromatic polyimide (API) layers containing closed non-oxidized and oxidized single wall (SW) and also multi-wall (MW) carbon nanotubes (CNTs). Analysis of the nonlinear optical properties for polymer composites containing 0.26 wt.% SWCNTs showed very high third-order susceptibility (1.85 ± 0.35 × 10⁻¹⁰ esu). This enabled us to use the unplasticized polymers having a glass transition temperature above 200 °C in photorefractive cells.     

Carotenoid Profile in Grapes Related to Aromatic Compounds in Wines from Douro Region

ABSTRACT The aim of this work was to characterize 8 representative grape varieties of the Douro Region using the carotenoid profile as it relates to aromatic compounds in the respective wines. Some other analyses, such as the determination of sugar, probable alcohol, pH, and total acidity, were also performed in an attempt to understand in which way the evaluated characteristics influenced by grape variety could contribute to the wine aroma. For the 3 y of the study, grape varieties with higher concentrations of carotenoids (Touriga Femea, Tinta Amarela, and Tinta Barroca) have lower values of free norisoprenoids, even with exceptions (Touriga Femea). Conversely, grape varieties with lower concentrations of carotenoids (Touriga Nacional, Sousao, and Tinto Cao) appear to have higher contents of free norisoprenoids, namely b‐ionone for Touriga Nacional and vitispirane and 1,1,6‐trimethyl‐1,2‐dihydronaphthalene (TDN) for Sousao and Tinto Cao. Touriga Nacional, followed by Touriga Femea, was the wine variety with the highest values of total free terpenols (linalol, a‐terpineol, nerol, and geraniol), the presence of which is responsible for the floral aroma.     

Non-linear systems under delta correlated processes handled by perturbation theory

Statistical responses in terms of moment and correlation functions of non-linear systems driven by non-normal delta correlated external pulses are derived. The procedure takes full advantage of the perturbation theory approach. Then, by means of a proper coordinate transformation, the system is replaced by a quasi-linear system for which the statistical quantities can be exactly found.