Surface reconstruction of Pt–Sn nanoparticles supported on Al2O3 in the presence of carbon monoxide

Research on Chemical Intermediates - FTIR spectroscopy and volumetric measurements are used to study the adsorption of CO (mainly 1% CO/He) in the temperature range 300–713 K on a...     

Structural basis of pyrazolopyrimidine derivatives as CAMKIIδ kinase inhibitors: insights from 3D QSAR,docking studies and in silico ADMET evaluation

Ca²⁺/calmodulin-dependent protein kinase II (CAMKIIδ) belongs to the serine/threonine kinase family, which is involved in a broad range of cellular events in cell survival and proliferation as well as a number of other signal transduction pathways. Thus, it is regarded a promising target for treatment of cancers. In the present paper, a three-dimensional quantitative structure–activity relationship and molecular docking were applied to investigate a series of new CAMKIIδ inhibitors of pyrazolopyrimidine derivatives. The determination coefficient (R²) and leave-one-out cross-validation coefficient (Q²) of CoMSIA model are 0.676 and 0.956, respectively. The predictive ability of this model was evaluated by the external validation using a test set of eight compounds with a predicted determination coefficient \(R^{ 2}_{\text{test}}\) of 0.80, besides the mean absolute error of the test set was 0.328 log units. Docking results are in concordance with CoMSIA contour maps, gave the information for interactive mode exploration. Based on those satisfactory results, newly designed molecules were predicted with highly potent CAMKIIδ inhibitory activity, additionally, they have showed promising results in the preliminary in silico ADMET evaluations. This study could expand our understanding of pyrazolopyrimidine derivatives as inhibitors of CAMKIIδ and would be of great help in lead optimization for early drug discovery of highly potent CAMKIIδ inhibitors.     

Enzymatic detoxification of jojoba meal and effect of the resulting meal on food intake in rats

When defatted jojoba meal is used as animal food, it causes food-intake reduction and growth retardation. Detoxification procedures by chemical, microbiological, and solvent extraction methods are reported by several authors. Here we report a successful detoxification of jojoba meal using enzymes. We establish reaction conditions that yield new meal which has the same nutritional qualities in proteins as the original meal. The enzymatic reaction gives rise to one major compound to which the structure of an amide is assigned on the basis of IR, 1H and 13C NMR spectra. The effect of the resulting jojoba meal on the food intake in rats is checked. In contrast, the detoxified meal containing the amide derivatives shows no toxicological activity since rats receiving oral administration of the obtained meal show normal growth. Thus, it is expected that this meal could be used as an animal feed ingredient.     

Positive Elements and Automatic Continuity of Algebra Morphisms

We use positive elements of Hermitian algebras to give results on automatic continuity of algebra morphisms. Consequences and applications are also given.      

Optimization of a liquid chromatography ion mobility-mass spectrometry method for untargeted metabolomics using experimental design and multivariate data analysis

High-resolution mass spectrometry coupled with pattern recognition techniques is an established tool to perform comprehensive metabolite profiling of biological datasets. This paves the way for new, powerful and innovative diagnostic approaches in the post-genomic era and molecular medicine. However, interpreting untargeted metabolomic data requires robust, reproducible and reliable analytical methods to translate results into biologically relevant and actionable knowledge. The analyses of biological samples were developed based on ultra-high performance liquid chromatography (UHPLC) coupled to ion mobility - mass spectrometry (IM-MS). A strategy for optimizing the analytical conditions for untargeted UHPLC-IM-MS methods is proposed using an experimental design approach. Optimization experiments were conducted through a screening process designed to identify the factors that have significant effects on the selected responses (total number of peaks and number of reliable peaks). For this purpose, full and fractional factorial designs were used while partial least squares regression was used for experimental design modeling and optimization of parameter values. The total number of peaks yielded the best predictive model and is used for optimization of parameters setting.     

Nanoporous magnets of chiral and racemic [{Mn(HL)}2Mn{Mo(CN)7}2] with switchable ordering temperatures (TC = 85 K <--> 106 K) driven by H2O sorption (L = N,N-dimethylalaninol)

Molecule-based solids represent a rare opportunity to combine, adjust, and interrelate structural and physical functionalities to develop multifunctional materials. Here we report on a series of porous supramolecular magnets whose magnetic properties are related to their sorption state. A family of magnets of the formula [{Mn(HL)(H2O)}2Mn{Mo(CN)7}2].2H2O have been obtained by assembling the heptacyano-metalate building unit {Mo(CN)7}4- with Mn(II) in the presence of protonated N,N-dimethylalaninol (L) as ligand, the latter being either as a racemic mixture or as a chiral R- or S-enantiomer. The resulting magnets possess an open framework structure and exhibit a TC with a switching behavior (TC = 85 K <--> 106 K) as a function of the hydration state. Moreover, chiral magnets are formed with the optically active ligands. The H2O and gas (N2, CO2, CO) sorption features, the magnetic behavior of both the hydrated and dehydrated magnets, and the crystal structures of the hydrated chiral (S) and racemic magnets are described.     

A relativistic DFT study of magnetic exchange coupling in ketimide bimetallic uranium(IV) complexes

Magnetic exchange couplings in bis(ketimide) binuclear U^IV/U^IV complexes [Cp′₂UCl]₂(μ-ketimide) diuranium(IV) and [(C₅H₅)₂(Cl)An]₂(μ-ketimide) (Cp′ = C₅Me₄Et; ketimide = N=CMe-(C₆H₄)-MeC=N) have been investigated computationally using relativistic density functional theory (DFT) combined with the broken symmetry (BS) approach. Using the B3LYP hybrid functional, the BS ground state of these U^IV/U^IV 5f ²–5f ² complexes has been found of lower energy than the high spin (HS) quintet state, indicating an antiferromagnetic character (estimated coupling constant |J| < 5 cm⁻¹) which has not yet been evidenced unambiguously experimentally. On the contrary, the BP86 GGA functional overestimates greatly the antiferromagnetic character of the complexes (|J| > 100 cm⁻¹). As recently reported for para-bis(imido) [(C₅H₅)₃U]₂(μ-imido) uranium(V) complex, spin polarization is mainly responsible for the antiferromagnetic coupling through the π-network orbital pathway within the bis(ketimide) bridge. Furthermore, spin polarization is exalted by the combined roles of the 5f metal orbitals and of the π-conjugated ketimide bridging ligand which permit electronic communication between the two uranium atoms albeit separated by a distance of the order of 10 ?. The MO analysis clarifies which MOs contribute to the antiferromagnetic coupling in the binuclear complexes under consideration and brings to light the 5f orbitals driving contribution.     

Synthesis of bismuth mixed oxide by thermal decomposition of a coprecipitate precursor

Bismuth mixed oxide powders were prepared by oxalate coprecipitation process. The thermal decomposition behaviour of the coprecipitate precursors has been followed by thermal analysis (TG-DTA) and FTIR spectroscopy. During the decomposition of the precursor, several intermediates species were detected and a mechanism of formation of mixed oxide by this method is proposed. After the thermal treatment, the precursor obtained of suggested formula Ca₃[Bi₆O₆(C₂O₄)₄(OH)₃NO₃]0.5H₂O, has led to the formation of CaBi₂O₄ at shorter reaction time than the traditional ceramic method. In order to consolidate the results, the coprecipitation in absence of oxalic precipitant under the same conditions was examined. XRD and scanning electron spectroscopy were used to study particles sizes and morphology.