A mesoscale modeling approach to study the dispersion and the solubility of flavonoids in organic solvents

In this study, we carried out simulations at the molecular and mesoscale (MesoDyn and DPD) levels in order to identify the main groups implicated in the solubility and the dispersion of flavonoids in several solvents. The results of the simulation are compared here to the experimental ones (kinetics of solubilization and microscopic observation). The obtained results showed that the Flory-Huggins interaction parameter can help to select the best solvents for the flavonoids solubility. In the three studied flavonoids, the B2 part interacts positively with tert-amyl alcohol, propanol, and isopropanol (x(ij) near to 0.5). The g(r) values of B2-tert-amyl alcohol bead pairs are higher and thinner than those of B2-acetonitrile, which implies that the adjacent interactions between B2 and tertamyl alcohol are stronger than those between B2 and acetonitrile. The order parameter of the beads shows phase separation in the case of the quercetin/tert-amyl alcohol system, indicating that quercetin aggregates in tert-amyl alcohol. Molecular and mesoscale modeling simulations corroborate the experimental findings.