Solubilization of saikosaponin a by ginsenoside Ro biosurfactant in aqueous solution: Mesoscopic simulation

[Display omitted] ► The aggregation morphology of ginsenoside Ro was verified to be vesicles. ► The solubilization mechanism of saikosaponin a by ginsenoside Ro was studied. ► Mesoscopic simulations were employed to study the solubilization mechanism. Ginsenoside Ro (Ro), a natural anionic biosurfactant derived from ginseng, has been found to markedly increase the solubility of saikosaponin a (SSa), which is the active ingredient of Radix Bupleuri. SSa is minimally soluble in water. To determine the mechanism by which Ro solubilizes SSa, the self-assembly behavior of Ro and the phase behavior of blended Ro and SSa systems were studied by mesoscopic dynamics (MesoDyn) and dissipative particle dynamics (DPD) simulations. The simulation results show that Ro can form vesicles via the closure of oblate membranes. At low concentrations, SSa molecules are solubilized in the palisade layer of the Ro vesicles. At high concentrations, they interact with Ro molecules to form mixed vesicles with Ro adsorbing on the surfaces of the vesicles. The evaluation of the SSa solubilization process reveals that, at low concentrations, Ro aggregates preferentially to form vesicles, which then absorb SSa into themselves. However, at high concentrations, SSa first self-aggregates and then dissolves. This is because the solubilization behavior of Ro shifts the precipitation–dissolution equilibrium in the direction of dissolution. These results of the simulations are consistent with those of transmission electron microscopy (TEM) and dynamic light scattering (DLS).