Potassium Exchanged Layered Zirconium Phosphate as Base Catalyst for the Desilylation of Phenol Silyl Ethers

Layered zirconium hydrogen phosphonate exchanged with the potassium ion was found to be an efficient heterogeneous catalyst for the hydrolysis of sterically hindered phenolic silyl ethers.     

Bioactive materials for bone regeneration based on zinc-modified hydroxyapatite

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Discovering patterns in time-varying graphs: a triclustering approach

This paper introduces a novel technique to track structures in time varying graphs. The method uses a maximum a posteriori approach for adjusting a three-dimensional co-clustering of the source vertices, the destination vertices and the time, to the data under study, in a way that does not require any hyper-parameter tuning. The three dimensions are simultaneously segmented in order to build clusters of source vertices, destination vertices and time segments where the edge distributions across clusters of vertices follow the same evolution over the time segments. The main novelty of this approach lies in that the time segments are directly inferred from the evolution of the edge distribution between the vertices, thus not requiring the user to make any a priori quantization. Experiments conducted on artificial data illustrate the good behavior of the technique, and a study of a real-life data set shows the potential of the proposed approach for exploratory data analysis.     

Empowering pharmacoinformatics by linked life science data

With the public availability of large data sources such as ChEMBLdb and the Open PHACTS Discovery Platform, retrieval of data sets for certain protein targets of interest with consistent assay conditions is no longer a time consuming process. Especially the use of workflow engines such as KNIME or Pipeline Pilot allows complex queries and enables to simultaneously search for several targets. Data can then directly be used as input to various ligand- and structure-based studies. In this contribution, using in-house projects on P-gp inhibition, transporter selectivity, and TRPV1 modulation we outline how the incorporation of linked life science data in the daily execution of projects allowed to expand our approaches from conventional Hansch analysis to complex, integrated multilayer models.     

Nanosized cation exchanger for the electrophoretic separation and preconcentration of catecholamines and amino acids

The first example of application of nanosized polystyrene-based cation exchanger (NSCE) with sulfo groups as a dynamic coating of capillary walls was demonstrated. The conditions of dynamic coating formation were optimized and ensured the long-term stability of the coating. Capillary-to-capillary and day-to-day repeatabilities were 4% and 3%, correspondingly. The NSCE coating stability at various pH and influence of pH on the EOF mobility were investigated. The developed NSCE-modified coated capillaries provided improved resolution (R_s = 0.9–3.2 for catecholamines and R_s = 1.7–2.8 for amino acids) and efficiencies (330–520 ×10³ t.p./m) of basic analytes, which are 1.5 times higher compared to untreated capillary. The optimized conditions were as follows: 50 mM phosphate buffer solution at pH 2.2 with 5 μM NSCE. The effect of the NSCE concentration in BGE on the electrophoretic mobilities of the analytes was investigated. The various online concentration techniques were tested in order to decrease the LODs. The simultaneous application of NSCE capillaries and field-amplified sample stacking provided the lowest LODs of catecholamines and amino acids and allowed to determine these analytes in human urine.     

Fragrance encapsulation in polymeric matrices by emulsion electrospinning

We present the successful application of emulsion electrospinning for the encapsulation of a model for highly volatile fragrances, namely (R)-(+)-limonene in a poly(vinyl alcohol) (PVA) fibrous matrix. The influence of the emulsion formulation and of its colloidal properties on the fiber morphology, as well as on the limonene encapsulation efficiency, is described. The release profile of the fragrance from the electrospun nanofibers over a fifteen days range shows that this type of nanofibrous matrices with a high fragrance loading capacity is of great potential for applications in various fields, such as cosmetics or food packaging.     

Asymmetric Synthesis of Highly Enantiomerically Enriched (S)(-)-β-Bisabolene

(S)-β-Bisabolene, (S)-1, was synthetized by a synthetic route in which (S)-4-methyl-3-cyclohexene carboxylic acid, (S)-10, which was the key intermediate, was prepared via a highly diastereoselective TiCl₄-catalyzed Diels-Alder reaction between isoprene and the acrylate of commercial (R)-pantolactone, followed by hydrolysis. Compound (S)-10 was then converted into ketone (S)-13 using two different procedures. The best one of these, as regards the degree of stereospecificity, involved the reaction of (S)-10 with 2 equiv of 4-methyl-3-penten-1-yllithium, 14, in the presence of CeCl₃, and gave (S)-13 having ca. 84% ee. The Zr-promoted methylenation of this ketone afforded highly enantiomerically enriched (S)-1.