The Role of Eucalyptus Species on the Structural and Thermal Performance of Cellulose Nanocrystals (CNCs) Isolated by Acid Hydrolysis.

Cellulose nanocrystals (CNCs) are attractive materials due to their renewable nature, high surface-to-volume ratio, crystallinity, biodegradability, anisotropic performance, or available hydroxyl groups. However, their source and obtaining pathway determine their subsequent performance. This work evaluates cellulose nanocrystals (CNCs) obtained from four different eucalyptus species by acid hydrolysis, i.

Encapsulation of Vitamins A and E as Spray-Dried Additives for the Feed Industry.

Encapsulated fat-soluble powders containing vitamin A (VA) and E (VE) were prepared as a feasible additive for extruded feed products. The effect of the encapsulating agents (Capsul-CAP, sodium caseinate-SC) in combination with Tween 80 (TW) as an emulsifier and maltodextrin (MD) as a wall material on the physicochemical properties of emulsions and powders was evaluated. First, nanoemulsions containing MD:CAP:TW:VA/VE and MD:SC:TW:VA/VE were prepared and characterized.

Spray-Drying Performance and Thermal Stability of L-Ascorbic Acid Microencapsulated with Sodium Alginate and Gum Arabic.

The potential of sodium alginate (ALG) and gum arabic (GA) as wall polymers for L-ascorbic acid (AA) encapsulation as a tool for their preservation against the thermo-oxidative degradation was investigated. The influence of such polymers used as wall material on the AA-content, size, encapsulation efficiency, encapsulation yield and thermo-oxidative stability were evaluated. The AA-microparticles were obtained using the spray-drying technique.

Binding free energy calculations on E-selectin complexes with sLe oligosaccharide analogs.

Molecular dynamics simulations and binding free energy calculations were employed to examine the interaction between E-selectin and six structurally related oligosaccharides including the physiological ligand sialyl Lewis x. Molecular dynamics simulations revealed that sialyl Lewis x and its mimics share a common binding region and similar interactions with E-selectin involving the formation of hydrogen bonds with Glu80, Asn82, Asn83, Arg97, Asn105, Asp106, and Glu107 residues and electrostatic contacts with Ca and the positively charged Lys111 and Lys 113 residues. Regarding binding free energy calculations, the performance of the rigorous but computationally expensive pathway methods TI, BAR, and MBAR was compared to the less rigorous but faster end-point methods MM/PBSA and MM/GBSA aimed at identifying a suitable approach to deal with the very subtle binding free energy differences within the ligands under study.

Discovery of New E-Selectin Inhibitors by Virtual Screening, Fluorescence Binding Assays, and STD NMR Experiments.

E-selectin is an endothelial protein that participates in the adhesion of metastatic cancer cells, and is therefore a relevant target for antitumor therapeutic intervention. In this work, virtual screening was used to identify new E-selectin inhibitors from a subset of drug-like molecules retrieved from the ZINC database, including the physiological ligand sLe(x) as reference structure (PDB ID: 1G1T). Four hits were chosen and subjected to molecular dynamics simulations and fluorescence binding assays, which led to the determination of experimental dissociation constants between 333 and 1012 μm.