Surface structural and solar absorptance features of nitrate-based copper-cobalt oxides composite coatings: Experimental studies and molecular dynamic simulation

The copper and cobalt oxides composites coatings on aluminum substrates have been successfully synthesized via sol-gel method using nitrate-based sol precursors. The composites were characterized by X-ray Diffraction (XRD), X-ray photoelectron spectroscopy (XPS), Field Emission Scanning Electron Microscopy (FESEM), Atomic Force Microscopy (AFM), and UV–Vis–NIR spectrophotometry. The sol-gel reactions were discussed and Molecular Dynamics (MD) simulation was integrated into the study to predict molecules assembly properties. The XRD analyses revealed that the CuO and the Co₃O₄ composites were formed after the annealing process with the average difference of the calculated lattice parameters compared to ICDDs was 1.17%. The surface electronic structure was mainly consisted of tetrahedral Cu(I), octahedral Cu(II), tetrahedral Co(II), octahedral Co(III) as well as surface, sub-surface and lattice oxygen O^?. The XRD, XPS and MD simulation results showed that there was minimal (or possibly non-existing) indication of copper-cobalt mixed phase oxides formations. FESEM and AFM surveys revealed that the coating had a porous surface composed of interlinked nanoparticles in the range of ~?10 to ~?40?nm. UV–Vis–NIR reflectance spectra showed that the sol precursors concentration and the dip-drying cycle significantly influenced the absorptance value with optimum absorptance (α) of 88.7% exhibited by coating synthesized using sol concentration of 0.1?M and 10 dip-drying cycles. High absorptance value and simplicity in the synthesis process render the coatings to be very promising candidates for solar selective absorber (SSA) applications.     

Inflammasome Signaling Regulates the Microbial–Neuroimmune Axis and Visceral Pain in Mice

Interactions between the intestinal microbiota, immune system and nervous system are essential for homeostasis in the gut. Inflammasomes contribute to innate immunity and brain–gut interactions, but their role in microbiota–neuro–immune interactions is not clear. Therefore, we investigated the effect of the inflammasome on visceral pain and local and systemic neuroimmune responses after antibiotic-induced changes to the microbiota. Wild-type (WT) and caspase-1/11 deficient (Casp1 KO) mice were orally treated for 2 weeks with an antibiotic cocktail (Abx, Bacitracin A and Neomycin), followed by quantification of representative fecal commensals (by qPCR), cecal short chain fatty acids (by HPLC), pathways implicated in the gut–neuro-immune axis (by RT-qPCR, immunofluorescence staining, and flow cytometry) in addition to capsaicin-induced visceral pain responses. Abx-treatment in WT-mice resulted in an increase in colonic macrophages, central neuro-immune interactions, colonic inflammasome and nociceptive receptor gene expression and a reduction in capsaicin-induced visceral pain. In contrast, these responses were attenuated in Abx-treated Casp1 KO mice. Collectively, the data indicate an important role for the inflammasome pathway in functional and inflammatory gastrointestinal conditions where pain and alterations in microbiota composition are prominent.     

Dietary Apigenin Exerts Immune-Regulatory Activity in Vivo by Reducing NF-κB Activity,Halting Leukocyte Infiltration and Restoring Normal Metabolic Function

The increasing prevalence of inflammatory diseases and the adverse effects associated with the long-term use of current anti-inflammatory therapies prompt the identification of alternative approaches to reestablish immune balance. Apigenin, an abundant dietary flavonoid, is emerging as a potential regulator of inflammation. Here, we show that apigenin has immune-regulatory activity in vivo. Apigenin conferred survival to mice treated with a lethal dose of Lipopolysaccharide (LPS) restoring normal cardiac function and heart mitochondrial Complex I activity. Despite the adverse effects associated with high levels of splenocyte apoptosis in septic models, apigenin had no effect on reducing cell death. However, we found that apigenin decreased LPS-induced apoptosis in lungs, infiltration of inflammatory cells and chemotactic factors’ accumulation, re-establishing normal lung architecture. Using NF-κB luciferase transgenic mice, we found that apigenin effectively modulated NF-κB activity in the lungs, suggesting the ability of dietary compounds to exert immune-regulatory activity in an organ-specific manner. Collectively, these findings provide novel insights into the underlying immune-regulatory mechanisms of dietary nutraceuticals in vivo.     

Chemical Modeling of Acid-Base Properties of Soluble Biopolymers Derived from Municipal Waste Treatment Materials

This work reports a study of the proton-binding capacity of biopolymers obtained from different materials supplied by a municipal biowaste treatment plant located in Northern Italy. One material was the anaerobic fermentation digestate of the urban wastes organic humid fraction. The others were the compost of home and public gardening residues and the compost of the mix of the above residues, digestate and sewage sludge. These materials were hydrolyzed under alkaline conditions to yield the biopolymers by saponification. The biopolymers were characterized by ¹³C NMR spectroscopy, elemental analysis and potentiometric titration. The titration data were elaborated to attain chemical models for interpretation of the proton-binding capacity of the biopolymers obtaining the acidic sites concentrations and their protonation constants. The results obtained with the models and by NMR spectroscopy were elaborated together in order to better characterize the nature of the macromolecules. The chemical nature of the biopolymers was found dependent upon the nature of the sourcing materials.     

Potent,Metabolically Stable 2‐Alkyl‐8‐(2H‐1,2,3‐triazol‐2‐yl)‐9H‐adenines as Adenosine A2A Receptor Ligands

Inhibition of adenosine A_2A receptors has been shown to elicit a therapeutic response in preclinical animal models of Parkinson’s disease (PD). We previously identified the triazolo‐9H‐purine, ST1535, as a potent A_2AR antagonist. Studies revealed that ST1535 is extensively hydroxylated at the ω‐1 position of the butyl side chain. Here, we describe the synthesis and evaluation of derivatives in which the ω‐1 position has been substituted (F, Me, OH) in order to block metabolism. The stability of the compounds was evaluated in human liver microsomes (HLM), and the affinity for A_2AR was determined. Two compounds, (2‐(3,3‐dimethylbutyl)‐9‐methyl‐8‐(2H‐1,2,3‐triazol‐2‐yl)‐9H‐purin‐6‐amine ( 3 b ) and 4‐(6‐amino‐9‐methyl‐8‐(2H‐1,2,3‐triazol‐2‐yl)‐9H‐purin‐2‐yl)‐2‐methylbutan‐2‐ol ( 3 c ), exhibited good affinity against A_2AR (K_i=0.4 nM and 2 nM , respectively) and high in vitro metabolic stability (89.5 % and 95.3 % recovery, respectively, after incubation with HLM for two hours).     

Structure‐Based Mechanism of Oleate Hydratase from Elizabethkingia meningoseptica

Hydratases provide access to secondary and tertiary alcohols by regio‐ and/or stereospecifically adding water to carbon‐carbon double bonds. Thereby, hydroxy groups are introduced without the need for costly cofactor recycling, and that makes this approach highly interesting on an industrial scale. Here we present the first crystal structure of a recombinant oleate hydratase originating from Elizabethkingia meningoseptica in the presence of flavin adenine dinucleotide (FAD). A structure‐based mutagenesis study targeting active site residues identified E122 and Y241 as crucial for the activation of a water molecule and for protonation of the double bond, respectively. Moreover, we also observed that two‐electron reduction of FAD results in a sevenfold increase in the substrate hydration rate. We propose the first reaction mechanism for this enzyme class that explains the requirement for the flavin cofactor and the involvement of conserved amino acid residues in this regio‐ and stereoselective hydration.     

Intelligent micellar polymeric nanocarriers for therapeutics and diagnosis

Polymeric micelles can be designed and synthesized to bear polymeric blocks with different hydrophilicities; this triggers their self‐assembly into micellar aggregates similar to those generated with traditional surfactants. The basic structure consists of a hydrophobic core, capable of containing guest substances, and a hydrophilic shell, which stabilizes the payload and protects it from external degradation or prevents its quick elimination from the body. The accumulation of block copolymer micelles (BCMs) in a target cell or tissue can be accomplished by two main mechanisms, passive and active targeting; this allows the payload release at the site of action when desired. Hence, in this general overview, we pay special attention to newly developed single‐stimulus‐ and multi‐stimuli‐responsive delivery systems capable of disassembling and reassembling (in some cases) as a response to changes in their physicochemical properties. Also, special interest is also devoted to multifunctional BCMs incorporating multiple therapeutic agents and/or multiple imaging contrast agents, which can be considered the new generation (third generation) of drug‐delivery systems, that is, nanotheranostic platforms. Finally, a summary of BCM‐based drug‐delivery systems currently under clinical trials is given. © 2015 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2015 , 132, 42650.     

Discovery and Pharmacophore Mapping of a Low-Nanomolar Inhibitor of P. falciparum Growth

The treatment of malaria, the most common parasitic disease worldwide and the third deadliest infection after HIV and tuberculosis, is currently compromised by the dramatic increase and diffusion of drug resistance among the various species of Plasmodium, especially P. falciparum (Pf). In this view, the development of new antiplasmodial agents that are able to act via innovative mechanisms of action, is crucial to ensure efficacious antimalarial treatments. In one of our previous communications, we described a novel class of compounds endowed with high antiplasmodial activity, characterized by a pharmacophore never described before as antiplasmodial and identified by their 4,4’-oxybisbenzoyl amide cores. Here, through a detailed structure-activity relationship (SAR) study, we thoroughly investigated the chemical features of the reported scaffolds and successfully built a novel antiplasmodial agent active on both chloroquine (CQ)-sensitive and CQ-resistant Pf strains in the low nanomolar range, without displaying cross-resistance. Moreover, we conducted an in silico pharmacophore mapping.     

Theoretical Study of the Water–Gas Shift Reaction on a Au/Hematite Model Catalyst

Topics in Catalysis - Using the density functional theory, the mechanism of the water–gas shift reaction has been investigated employing a model catalyst formed by a Au5 cluster supported on...