Pesquisa | SciELO

This is a density functional theory (DFT)-based (M06) study on the polyurethane formation from 1,6-hexamethylenediisocyanate (1,6-HDI) reacting with the monoacylglycerol obtained from the babassu oil. As the lauric acid is the most abundant fatty acid in the vegetable oil, the 2-monolaurin was chosen to scrutinize the polyurethane formation. An analysis of two different mechanisms (stepwise and concerted) showed the concerted pathway as the most favorable, which involves the transference of the hydrogen in the 2-monolaurin to a nitrogen atom in the 1,6-HDI. Finally, the dimerization process takes place by coupling of urethane blocks, instead of growing the chain by adding 1,6-HDI after 2-monolaurin (or vice versa).

In this paper, we have applied state-of-the-art technologies and new investigations were developed focusing on obtaining simple and inexpensive molecules for treating cardiovascular diseases, as they are considered the leading cause of death in the world. For the first time, the inclusion complex of sulcatone (SU) and β-cyclodextrin (β-CD) was achieved (using a spray drier) and characterized making use of spectroscopic, thermal and computational methods. In addition, the system was evaluated regarding its vasorelaxant properties. Evidence of the inclusion complex formation was provided using different techniques, such as X-ray diffraction (XRD), thermogravimetric analysis (TGA), differential scanning calorimetry (DSC), Fourier transform infrared (FTIR), and 1H nuclear magnetic resonance (NMR) spectroscopies and then deduced by pharmacological experiments, which showed significant changes in relation to the initial material.

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