Automatic classification of signal regions in H Nuclear Magnetic Resonance spectra.

The identification and characterization of signal regions in Nuclear Magnetic Resonance (NMR) spectra is a challenging but crucial phase in the analysis and determination of complex chemical compounds. Here, we present a novel supervised deep learning approach to perform automatic detection and classification of multiplets in H NMR spectra. Our deep neural network was trained on a large number of synthetic spectra, with complete control over the features represented in the samples.

Tunable Multi-Phase System for Highly Chemo-Selective Oxidation of Hydroxymethyl-Furfural.

Three different multiphase systems (MP 1-3) comprised of two immiscible liquids, with or without an ionic liquid (IL: methyltrioctyl ammonium chloride), were investigated for the oxidation of 5-hydroxymethyl-furfural (HMF) over 5 % Ru/C as a catalyst and air (8 bar) as an oxidant. These conditions proved versatile for an excellent control of the reaction selectivity to 4 distinct products derived from full or partial oxidation of the carbonyl and alcohol functions of HMF, and each one achieved in 87-96 % isolated yield at complete conversion. MP1 based on water and isooctane, yielded 2,5-furandicarboxylic acid (FDCA, 91 % yield).

Cell medium-dependent dynamic modulation of size and structural transformations of binary phospholipid/ω-3 fatty acid liquid crystalline nano-self-assemblies: Implications in interpretation of cell uptake studies.

Lyotropic non-lamellar liquid crystalline (LLC) nanoparticles, with their tunable structural features and capability of loading a wide range of drugs and reporter probes, are emerging as versatile injectable nanopharmaceuticals. Secondary emulsifiers, such as Pluronic block copolymers, are commonly used for colloidal stabilization of LLC nanoparticles, but their inclusion often compromises the biological safety (e.g.

Tetrasubstituted Selenophenes from the Stepwise Assembly of Molecular Fragments on a Diiron Frame and Final Cleavage of a Bridging Alkylidene.

A series of 2,3-dicarboxylato-5-acetyl-4-aminoselenophenes, -, was obtained via the uncommon assembly of building blocks on a diiron platform, starting from commercial [FeCp(CO)] through the stepwise formation of diiron complexes [-]CFSO, -, and -. The selenophene-substituted bridging alkylidene ligand in - is removed from coordination upon treatment with water in air under mild conditions (ambient temperature in most cases), affording - in good to excellent yields. This process is highly selective and is accompanied by the disruption of the organometallic scaffold: cyclopentadiene (CpH) and lepidocrocite (γ-FeO(OH)) were identified by NMR and Raman analyses at the end of one representative reaction.

The ambiguity of nestedness under soft and hard constraints.

Many real networks feature the property of nestedness, i.e. the neighbours of nodes with a few connections are hierarchically nested within the neighbours of nodes with more connections.

Bioengineering Bone Tissue with 3D Printed Scaffolds in the Presence of Oligostilbenes.

Diseases determining bone tissue loss have a high impact on people of any age. Bone healing can be improved using a therapeutic approach based on tissue engineering. Scientific research is demonstrating that among bone regeneration techniques, interesting results, in filling of bone lesions and dehiscence have been obtained using adult mesenchymal stem cells (MSCs) integrated with biocompatible scaffolds.

Mono-, Di- and Tetra-iron Complexes with Selenium or Sulphur Functionalized Vinyliminium Ligands: Synthesis, Structural Characterization and Antiproliferative Activity.

A series of diiron/tetrairon compounds containing a S- or a Se-function (-, -, -, ), and the monoiron [FeCp(CO){SeC(NMe)CHC(Me)}] () were prepared from the diiron μ-vinyliminium precursors [FeCp(CO)( μ-CO){ μ-η: η-C(R')CHCN(Me)(R)}]CFSO (R = R' = Me, ; R = 2,6-CHMe = Xyl, R' = Ph, ; R = Xyl, R' = CHOH, ), via treatment with S or gray selenium. The new compounds were characterized by elemental analysis, IR and multinuclear NMR spectroscopy, and structural aspects were further elucidated by DFT calculations. The unprecedented metallacyclic structure of was ascertained by single crystal X-ray diffraction.

Selective exposure shapes the Facebook news diet.

The social brain hypothesis approximates the total number of social relationships we are able to maintain at 150. Similar cognitive constraints emerge in several aspects of our daily life, from our mobility to the way we communicate, and might even affect the way we consume information online. Indeed, despite the unprecedented amount of information we can access online, our attention span still remains limited.

Complex Self-Assembly from Simple Interaction Rules in Model Colloidal Mixtures.

Building structures with hierarchical order through the self-assembly of smaller blocks is not only a prerogative of nature, but also a strategy to design artificial materials with tailored functions. We explore in simulation the spontaneous assembly of colloidal particles into extended structures, using spheres and size-asymmetric dimers as solute particles, while treating the solvent implicitly. Besides rigid cores for all particles, we assume an effective short-range attraction between spheres and small monomers to promote, through elementary rules, dimer-mediated aggregation of spheres.

Fragility and anomalous susceptibility of weakly interacting networks.

Percolation is a fundamental concept that has brought new understanding of the robustness properties of complex systems. Here we consider percolation on weakly interacting networks, that is, network layers coupled together by much fewer interlinks than the connections within each layer. For these kinds of structures, both continuous and abrupt phase transitions are observed in the size of the giant component.

Computationally driven discovery of phenyl(piperazin-1-yl)methanone derivatives as reversible monoacylglycerol lipase (MAGL) inhibitors.

Monoacylglycerol lipase (MAGL) is an attractive therapeutic target for many pathologies, including neurodegenerative diseases, cancer as well as chronic pain and inflammatory pathologies. The identification of reversible MAGL inhibitors, devoid of the side effects associated to prolonged MAGL inactivation, is a hot topic in medicinal chemistry. In this study, a novel phenyl(piperazin-1-yl)methanone inhibitor of MAGL was identified through a virtual screening protocol based on a fingerprint-driven consensus docking (CD) approach.

Rational Development of MAGL Inhibitors.

Hit identification and hit-to-lead optimization are key steps of the early drug discovery program. Starting from the X-ray crystal structure of the human monoacylglycerol lipase (hMAGL), we herein describe the computational and experimental procedures that we applied for identifying and optimizing a new active inhibitor of this target enzyme. A receptor-based virtual screening method is reported in details, together with enzymatic assays and a first round of hit optimization.

Polydatin, Natural Precursor of Resveratrol, Promotes Osteogenic Differentiation of Mesenchymal Stem Cells.

Bone loss and fractures are consequences of aging, diseases or traumas. Furthermore the increased number of aged people, due to the rise of life expectancy, needs more strategies to limit the bone loss and regenerate the lost tissue, ameliorating the life quality of patients. A great interest for non-pharmacological therapies based on natural compounds is emerging and focusing on the oligostilbene Polydatin, present in many kinds of fruits and vegetables, when resveratrol particularly in red wines.

Iron(III) N,N-Dialkylcarbamate-Catalyzed Formation of Cyclic Carbonates from CO and Epoxides under Ambient Conditions by Dynamic CO Trapping as Carbamato Ligands.

Easily available and inexpensive Fe carbamates were employed in the solvent-free synthesis of a series of cyclic carbonates from epoxides and CO at room temperature and atmospheric pressure, in the presence of a cocatalyst. Different experimental conditions (type and concentration of catalyst and cocatalyst, as well as reaction time) were investigated: Fe(O CNEt ) and NBu Br acted as the best catalyst/cocatalyst combination, allowing the formation of propylene carbonate and 1,2-butylene carbonate with quantitative yield and selectivity in 24 h. According to NMR and DFT studies, the reaction proceeds with the dynamic trapping of carbon dioxide as a carbamato ligand.

[A network of LIFE projects to promote the transfer and exchange of knowledge on environment and health].

Eleven projects within the LIFE programme (through which the Directorate-General for Environment of the European Commission provides funding for projects aim at protecting environment and nature) addressing environmental-health-related issues have been involved in a collaborative network called KTE LIFE EnvHealth Network. The shared issues tackled by that projects are knowledge transfer and exchange (KTE). The objective of the LIFE programme is to support the implementation of the environmental legislation in the European Union, to provide new tools and knowledge that will help to better protect both the territory and the communities.

Enhanced capital-asset pricing model for the reconstruction of bipartite financial networks.

Reconstructing patterns of interconnections from partial information is one of the most important issues in the statistical physics of complex networks. A paramount example is provided by financial networks. In fact, the spreading and amplification of financial distress in capital markets are strongly affected by the interconnections among financial institutions.

Discovery of 1,5-Diphenylpyrazole-3-Carboxamide Derivatives as Potent, Reversible, and Selective Monoacylglycerol Lipase (MAGL) Inhibitors.

Monoacylglycerol lipase (MAGL) is a serine hydrolase that plays an important role in the degradation of the endocannabinoid neurotransmitter 2-arachidonoylglycerol, which is implicated in many physiological processes. Beyond the possible utilization of MAGL inhibitors as anti-inflammatory, antinociceptive, and anticancer agents, their application has encountered obstacles due to the unwanted effects caused by the irreversible inhibition of this enzyme. The possible application of reversible MAGL inhibitors has only recently been explored, mainly due to the deficiency of known compounds possessing efficient reversible inhibitory activities.

A patent review of Monoacylglycerol Lipase (MAGL) inhibitors (2013-2017).

Monoacylglycerol lipase is a serine hydrolase that plays a major role in the degradation of the endocannabinoid 2-arachidonoylglycerol. Because of this key role, selective inactivation of MAGL represents an interesting approach to obtain desirable effects in several diseases. Furthermore, MAGL is upregulated in cancer cells and primary tumors and its inhibition in aggressive breast, ovarian, and melanoma cancer cells impairs cell migration, invasiveness, and tumorigenicity.

Development of terphenyl-2-methyloxazol-5(4H)-one derivatives as selective reversible MAGL inhibitors.

Monoacylglycerol lipase is a serine hydrolase that plays a major role in the degradation of the endocannabinoid neurotransmitter 2-arachidonoylglycerol. A wide number of MAGL inhibitors are reported in literature; however, many of them are characterised by an irreversible mechanism of action and this behavior determines an unwanted chronic MAGL inactivation, which acquires a functional antagonism of the endocannabinoid system. The possible use of reversible MAGL inhibitors has only recently been explored, due to the lack of known compounds possessing efficient reversible inhibitory activities.

Pathological Role of Peptidyl-Prolyl Isomerase Pin1 in the Disruption of Synaptic Plasticity in Alzheimer's Disease.

Synaptic loss is the structural basis for memory impairment in Alzheimer's disease (AD). While the underlying pathological mechanism remains elusive, it is known that misfolded proteins accumulate as -amyloid (A) plaques and hyperphosphorylated Tau tangles decades before the onset of clinical disease. The loss of Pin1 facilitates the formation of these misfolded proteins in AD.

Synthesis of a highly reactive form of WOCl, its conversion into nanocrystalline mono-hydrated WO and coordination compounds with tetramethylurea.

A new form of WOCl was obtained by modification of a literature procedure. Both the newly prepared WOCl and the commercial yellow WOCl exhibited an orthorhombic structure (powder X-ray diffraction, P-XRD), and their air exposure at room temperature afforded light green and lemon yellow WO·HO (orthorhombic phase), respectively. These materials were characterized by P-XRD, high-resolution transmission electron microscopy (HR-TEM) and scanning transmission electron microscopy (S-TEM).

Analytic solution of two-density integral equations for sticky Janus dumbbells with arbitrary monomer diameters.

We study a pure fluid of heteronuclear sticky Janus dumbbells, considered to be the result of complete chemical association between unlike species in an initially equimolar mixture of hard spheres (species A) and sticky hard spheres (species B) with different diameters. The B spheres are particles whose attractive surface layer is infinitely thin. Wertheim's two-density integral equations are employed to describe the mixture of AB dumbbells together with unbound A and B monomers.

Coordination Compounds of Niobium(IV) Oxide Dihalides Including the Synthesis and the Crystallographic Characterization of NHC Complexes.

The 1:1 molar reactions of NbOX3 with SnBu3H, in toluene at 0 °C in the presence of oxygen/nitrogen donors, resulted in the formation of NbOX2L2 (X = Cl, L2 = dme, 2a; X = Br, L2 = dme, 2b; X = Cl, L = thf, 2c; X = Cl, L = NCMe, 2d; dme = 1,2-dimethoxyethane, thf = tetrahydrofuran), in good yields. The 1:2 reactions of freshly prepared 2d and 2b with the bulky NHC ligands 1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene, Imes, and 1,3-bis(2,6-dimethylphenyl)imidazol-2-ylidene, Ixyl, respectively, afforded the complexes NbOCl2(Imes)2, 3, and NbOBr2(Ixyl)2, 4, in 50-60% yields. The reactions of 2b with NaOR, in tetrahydrofuran, gave NbOCl(OR) (R = Ph, 5; R = Me, 6) in about 60% yields.

Determining europium compositional fluctuations in partially stabilized zirconia nanopowders: a non-line-broadening-based method.

A method is reported for assessing the compositional fluctuations in a ceramic sample, based only on the determination of the crystalline lattice parameters. Pure tetragonal phase partially stabilized zirconia powders are synthesized through the co-precipitation method by incorporating 4% Eu(3+). The powder is subjected to compression cycles to promote the tetragonal-to-monoclinic transformation.