Oleuropein biomimetic conformations by magnetic resonance experiments and molecular mechanics and dynamics

2D-ROESY spectrum of oleuropein was recorded in water solution with the aim to determine its conformation. In this spectrum some cross peaks are observed and its full assignment was done. Although the presence of some interproton connections, no direc interactions between sugar proton and hydroxyphenol moieties were observed. This is a limit for a full NMR structural characterization that can be supplied with a molecular dynamic study. For this reason a moleculer dynamic simulation was performed to sample the allowed conformational space in solvent free in order to simplify the environment of olive cellular cytosol.