Influence of Association on Binding of Disaccharides to YKL-39 and hHyal-1 Enzymes

Disaccharide complexes have been shown experimentally to be useful for drug delivery or as an antifouling surface biofilm, and are promising drug-encapsulation and delivery candidates. Although such complexes are intended for medical applications, to date no studies at the molecular level have been devoted to the influence of complexation on the enzymatic decomposition of polysaccharides. A theoretical approach to this problem has been hampered by the lack of a suitable computational tool for binding such non-covalent complexes to enzymes. Herein, we combine quantum-mechanical calculations of disaccharides complexes with a nonstandard docking GaudiMM engine that can perform such a task. Our results on four different complexes show that they are mostly stabilized by electrostatic interactions and hydrogen bonds. This strong non-covalent stabilization demonstrates the studied complexes are some excellent candidates for self-assembly smart materials, useful for drug encapsulation and delivery. Their advantage lies also in their biocompatible and biodegradable character.     

Automatic Estimation of the Number of Soil Profile Layers Using Bayesian Information Criterion

In this study, Bayesian Information Criterion algorithm is utilized for the estimation of number of soil profile layers. In order to collect data, several probes are performed by geotechnical specialists in WUoLS （Warsaw University of Life Sciences） campus. Then soil profiles have been manually generated by geotechnical experts. It lets us to compare the results of novel automated method presented in this paper to real soil profile manually generated by geotechnical engineers. The database has been generated based on values derive from a probe CPT applied by geotechnical experts. Examination and accuracy calculation of the proposed method is presented and compared to reference real soil profile obtained by experts group.     

How Are the Flower Structure and Nectar Composition of the Generalistic Orchid Neottia ovata Adapted to a Wide Range of Pollinators?

Plant-pollinator interactions significantly influence reproductive success (RS) and drive the evolution of pollination syndromes. In the context of RS, mainly the role of flower morphology is touched. The importance of nectar properties is less studied, despite its significance in pollination effectiveness. Therefore, the aim of this study was to test selection on flower morphology and nectar chemistry in the generalistic orchid Neottia ovata. In 2019–2020, we measured three floral displays and six flower traits, pollinaria removal (PR), female reproductive success (FRS), and determined the soil properties. The sugars and amino acids (AAs) were analyzed using the HPLC method. Data were analyzed using multiple statistical methods (boxplots, ternary plot, one-way ANOVA, Kruskal-Wallis test, and PCA). Variation of flower structure and nectar chemistry and their weak correlation with RS confirms the generalistic character of N. ovata. In particular populations, different traits were under selection. PR was high and similar in all populations in both years, while FRS was lower and varied among populations. Nectar was dominated by glucose, fructose, and included 28 AAs (Ala and Glu have the highest content). Sugars and AAs influenced mainly FRS. Among soil parameters, carbon and carbon:nitrogen ratio seems to be the most important in shaping flower structure and nectar chemistry.     

Silencing of Sphingosine kinase 1 Affects Maturation Pathways in Mouse Neonatal Cardiomyocytes

Sphingosine kinase-1 (Sphk1) and its product, sphingosine-1-phosphate (S1P) are important regulators of cardiac growth and function. Numerous studies have reported that Sphk1/S1P signaling is essential for embryonic cardiac development and promotes pathological cardiac hypertrophy in adulthood. However, no studies have addressed the role of Sphk1 in postnatal cardiomyocyte (CM) development so far. The present study aimed to assess the molecular mechanism(s) by which Sphk1 silencing might influence CMs development and hypertrophy in vitro. Neonatal mouse CMs were transfected with siRNA against Sphk1 or negative control, and subsequently treated with 1 µM angiotensin II (AngII) or a control buffer for 24 h. The results of RNASeq analysis revealed that diminished expression of Sphk1 significantly accelerated neonatal CM maturation by inhibiting cell proliferation and inducing developmental pathways in the stress (AngII-induced) conditions. Importantly, similar effects were observed in the control conditions. Enhanced maturation of Sphk1-lacking CMs was further confirmed by the upregulation of the physiological hypertrophy-related signaling pathway involving Akt and downstream glycogen synthase kinase 3 beta (Gsk3β) downregulation. In summary, we demonstrated that the Sphk1 silencing in neonatal mouse CMs facilitated their postnatal maturation in both physiological and stress conditions.     

The effect of poly(butylene succinate) content on the structure and thermal and mechanical properties of its blends with polylactide

Poly(butylene succinate) (PBS) and polylactide (PLA) were blended in a co‐rotating twin‐screw extruder with various contents of PBS from 0 to 100 wt%. The effect of PBS content on the thermal and mechanical properties of PBS/PLA blends was investigated by using DSC, softening point measurements, a Charpy impact test and tensile testing. The Fourier transform infrared spectra showed that the polymers are immiscible, but the addition of PBS could modify the PLA structure in PBS/PLA blends by changing the content of amorphous and crystalline phases. In addition, the cold crystallization temperature of PLA in blends decreases in comparison with pure PLA, which shows that PBS could have a plasticizing effect on PLA. This is confirmed by the results of DSC analysis. The mechanical properties of the blends depend on the percentage of PBS addition. Typically, the mechanical properties of PBS/PLA blends are intermediate between the properties of the polyesters from which they are obtained. However, in some cases unexpected changes in mechanical properties of the blends were observed. For example, the elongation at break for a PBS/PLA blend containing 10 wt% PLA is higher than for pure PBS. © 2019 Society of Chemical Industry     

Electromagnetic shielding effectiveness of amorphous metallic spheroidal-and flake-based magnetodielectric composites

Flexible,lightweight,conductive materials,having both high rf losses and high permeability,are extremely desirable for applications as electromagnetic(EM)shielding.Gas atomized spherical FeSi-based ferromagnetic metallic particles,having a mean diameter of 14.6 μm with a standard deviation of 7.3 μm,were measured to have a room temperature saturation magnetic flux density of 1.49 T with a coercivity of 160 A/m.Ball milling of the amorphous particles led to aspect ratios from 1:1(spherical)to＞100:1(flake-like).Flake-like particles,suspended in paraffin,were found to not only increase the surface area of fillers enhancing the polarization mechanism but also increase the complex permeability and complex permittivity,and thus provide broadband shielding effectiveness.A loading factor of 40 vol.％of the～15 μm diameter powders provided the largest △WRL=-20dB of 9.49 GHz(i.e.,6.55＜f＜16.04 GHz)at a coating thickness of 2 mm.Overall,powder composites show a wide absorption potential above 18 GHz for＜1.5 mm thicknesses.The optimized flake-based composites exhibit strong EM wave absorption with an SE of-40 dB and SE＜-10 dB of 17.57 GHz at 40 vol.％filler at a thickness of 1.6 mm.     

Elastic and thermal parameters of lanthanide-orthophosphate (LnPO4) ceramics from atomistic simulations

We performed extensive and accurate atomistic simulations of elastic and heat transport properties of series of rare-earth orthophosphate ceramics LnPO₄ (Ln = La, …, Lu and Y) in monazite and xenotime structures. The results show clear trends in the elastic moduli along the lanthanide-series, which complement the existing experimental data on these materials. We found that the thermal conductivities of xenotimes are about two times larger than those of monazite, which is in agreement with the experimental measurements and explained by sizes of the primitive cells. Large sets of data allowed assessment of the validity of Slack's model as well as accuracy of molecular dynamics simulations of heat flow for prediction of thermal conductivity. Last, but not least, the separation of the intrinsic and extrinsic contribution to the measured thermal diffusivities allowed for a detailed analysis of the phonon mean free paths in the considered materials.     

Application of vegetable concentrates and powders in coloured pasta production

Vegetable concentrates and powders can be used in the process of pasta production as natural colouring components. The aim of the work was to investigate the effect of the addition of different vegetable components (powders and concentrates) on the colour, chemical composition, cooking and sensory quality of pasta. Tagliatelle was made from durum semolina substituted with 0%, 2%, 4%, 6% and 8% of beet powder (BP), beet concentrate (BC), carrot powder (CP), carrot concentrate (CC) and kale powder (KP). The addition of concentrates caused a greater change in the colour of the pasta (ΔE: 12.45–48.01) than the analogous addition of the powders (ΔE: 6.24–45.31); however, the colour of the products was unstable and less resistant to cooking. The incorporation of the vegetable powders induced a greater increase in the content of ash and total dietary fibre in the pasta than the addition of the concentrates.     

Structural Characterization of Glycerol Kinase from the Thermophilic Fungus Chaetomium thermophilum

Glycerol is an organic compound that can be utilized as an alternative source of carbon by various organisms. One of the ways to assimilate glycerol by the cell is the phosphorylative catabolic pathway in which its activation is catalyzed by glycerol kinase (GK) and glycerol-3-phosphate (G3P) is formed. To date, several GK crystal structures from bacteria, archaea, and unicellular eukaryotic parasites have been solved. Herein, we present a series of crystal structures of GK from Chaetomium thermophilum (CtGK) in apo and glycerol-bound forms. In addition, we show the feasibility of an ADP-dependent glucokinase (ADPGK)-coupled enzymatic assay to measure the CtGK activity. New structures described in our work provide structural insights into the GK catalyzed reaction in the filamentous fungus and set the foundation for understanding the glycerol metabolism in eukaryotes.