The molecular mechanism of bee venom phospholipase A2 inactivation by bolinaquinone

The molecular basis of the inactivation of bee venom PLA2 by the marine natural product bolinaquinone (BLQ) was studied by several spectral techniques (CD, fluorescence, and NMR spectroscopy, mass spectrometry), biomimetic reactions, and molecular modeling. Our data suggest competitive inhibition based on a BLQ-PLA2 noncovalent molecular recognition. However, BLQ is also able to react selectively with Lys133 through conjugate addition followed by a beta elimination. The biological implications of both the covalent and noncovalent molecular events are discussed.     

An Object-oriented Environment for Developing Finite Element Codes for Multi-disciplinary Applications

The objective of this work is to describe the design and implementation of a framework for building multi-disciplinary finite element programs. The main goals are generality, reusability, extendibility, good performance and memory efficiency. Another objective is preparing the code structure for team development to ensure the easy collaboration of experts in different fields in the development of multi-disciplinary applications.     

Dietary fibers and cardiometabolic diseases

The high prevalence of cardiovascular disease (CVD) is largely attributable to the contemporary lifestyle that is often sedentary and includes a diet high in saturated fats and sugars and low ingestion of polyunsaturated fatty acids (PUFAs), fruit, vegetables, and fiber. Experimental data from both animals and humans suggest an association between increased dietary fiber (DF) intakes and improved plasma lipid profiles, including reduced low density lipoprotein cholesterol (LDL-C) concentrations. These observations underline that the intake of DF may protect against heart disease and stroke.     

Chemical proteomics reveals heat shock protein 60 to be the main cellular target of the marine bioactive sesterterpene suvanine

Marine bioactive compounds are potential drug leads because of their diverse pharmacological effects against human diseases. The identification of their cellular targets is crucial for a rational approach to their application in medicinal chemistry. Thus, we have analyzed the cell interactome of suvanine, a sulfated tricyclic terpenoid of marine origin endowed with an interesting anti-inflammatory activity, by application of a chemical proteomic approach. Heat Shock Protein 60, a chaperone involved in the inflammatory response, is the main cellular target of suvanine, which is also able to interfere with protein chaperone activity, giving evidence for its anti-inflammatory properties.     

Steam oxidation and microstructural evolution of rare earth silicate environmental barrier coatings

A primary failure mode for environmental barrier coatings (EBCs) on SiC ceramic matrix composites (CMCs) is the oxidation of the intermediate Si-bond coating, where the formation of SiO₂ at the bond coating–EBC interface results in debonding and spallation. This work compares the microstructure evolution and steam oxidation kinetics of the Si-bond coating beneath yttrium/ytterbium disilicate ((Y/Yb)DS) and ytterbium disilicate/monosilicate (YbDS/YbMS) EBCs to better understand the impact of EBC composition on oxidation kinetics. After 500 1-h cycles at 1350°C, (Y/Yb)DS displayed a decreasing concentration of the monosilicate minor phase and increasing concentration of porosity as furnace cycling time increased, whereas the YbDS/YbMS EBC displayed negligible microstructural evolution. For both EBC systems, thermally grown oxide growth rates in steam were found to increase by approximately an order magnitude compared to dry air oxidation. The (Y/Yb)DS EBC displayed a reduced steam oxidation rate compared to YbDS/YbMS.     

Cellulose nanocrystals extracted from okra fibers in PVA nanocomposites

Cellulose nanocrystals (CNC) were extracted from okra bahmia (Abelmoschus Esculentus) bast fibers and inserted in different tenors (1, 2, 5, and 10 wt %) as the reinforcement of a poly(vinyl alcohol) (PVA) matrix. The extraction of cellulose was carried out in a two‐step procedure: the first chemical treatment led to the production of holocellulose by the gradual removal of lignin, while the subsequent sulphuric acid hydrolysis process allowed obtaining cellulose nanocrystals in an aqueous suspension. The dispersion of CNC in the composite appeared effective at low cellulose content (1 wt %), while it presented more problems for higher contents. However, a 5 wt % cellulose content proved ideal to promote a direct mechanical interaction between the PVA and cellulose structures. Thermal analysis demonstrated that the presence of okra did not have a large effect on glass transition temperature, while it sensibly modified the melting temperature of the PVA matrix, as well as the crystallization temperature, due to the nucleating action of the nanofillers. FTIR spectroscopy performed during the exposure to UV light underlined that no oxidative reactions occur after a short‐time exposure and that a longer irradiation times are required to produce oxidation on neat matrix and PVA/CNC nanocomposites. The results confirmed that the presence of CNC does not affect the stability of the neat PVA matrix to the photodegradation after UV irradiation. © 2012 Wiley Periodicals, Inc. J. Appl. Polym. Sci., 2013     

Effect of the nanotube aspect ratio and surface functionalization on the morphology and properties of multiwalled carbon nanotube polyamide‐based fibers

In this study, the effect of the carbon nanotube (CNT) aspect ratio and surface functionalization on the mechanical behavior and morphological changes of polyamide (PA)‐based fibers was investigated. Composites were prepared by the melt blending of CNTs with PA, and at a later time, the fibers were prepared by melt spinning and cold drawing. A reinforcement effect was noticed for all of the CNTs samples, and the increase in the mechanical properties and dimensional stability was more pronounced for highly oriented filaments. When the elongational flow was increased, the orientation of CNTs along the fiber direction was observed, but the nanotube alignment was much more difficult for CNTs with ultrathin outer diameters because of nanotube waviness and folding. Moreover, the presence of functional groups on the CNT surface hindered their orientation along the fiber direction because some interaction between the functional groups could occur. The morphological variations of the oriented, anisotropic fibers, as studied with transmission electron microscopy, scanning electron microscopy, small‐angle X‐ray scattering, and differential scanning calorimetry analysis, were correlated with changes in the mechanical behavior. © 2013 Wiley Periodicals, Inc. J. Appl. Polym. Sci., 2013     

Something about amber: Fictive temperature and glass transition temperature of extremely old glasses from copal to Triassic amber

In previous work we successfully used a stable Dominican amber to investigate the sub-glass transition dynamics of an organic glass with extremely low fictive temperature. The results provided an incentive to seek other stable ambers with lower values of fictive temperature. In the present work, a series of fossil resins from different locations, and ages ranging from approximately 100 years–230 million years, has been investigated using differential scanning calorimetry. The measurement results show the thermal signatures for each fossil sample: copals are unstable, and have lower glass transition temperatures than the amber samples. For the amber samples, there is not a systematic age dependence for the amber's glass transition temperature. Furthermore, even for the same sort of amber, the thermal properties can be different for different samples. The stability of the fossil resins was studied and glass transition temperatures were determined. For the stable samples, fictive temperature was also determined.     

Design and Synthesis of Oligopeptidic Parvulin Inhibitors

Pin1 catalyzes the cis-trans isomerization of pThr-Pro or pSer-Pro amide bonds of various proteins involved in several physio/pathological processes. In this framework, recent research activity is directed toward the identification of new selective Pin1 inhibitors. Here, we developed a set of peptide-based Pin1 inhibitors. Direct-binding experiments allowed the identification of the peptide-based inhibitor 5 k (methylacetyl-l -alanyl-l -histidyl-l -prolyl-l -phenylalaninate) as a potent ligand of Pin1. Notably, 5 k binds Pin1 with higher affinity than Pin4. The comparative analysis of molecular models of Pin1 and Pin4 with the selected compound gave a rational explanation of the biochemical activity and pinpointed the chemical elements that, if opportunely modified, may further improve inhibitory potency, pharmacological properties, and selectivity of future peptide-based parvulin inhibitors. Since 5 k showed limited cell penetration and no antiproliferative activity, it was conjugated to a polyarginine stretch (R8), known to promote cell penetration of peptides, to obtain the R8–5 k derivative, which displayed antiproliferative effects on cancer cell lines over non-tumor cells. The effect of R8 on cell proliferation was also investigated. This work warrants caution about applying the R8 strategy in the development of cell-penetrating antiproliferative peptides, as it is not inert.