Predicting the drug loading efficiency into hybrid nanocarriers based on PLGA-vegetable oil using molecular dynamic simulation approach and Flory-Huggins theory

Abstract The main goal of this study was to predict the capacity of the hybrid nanoparticles based on poli (lactic-co-glycolic acid) PLGA-vegetable oil to encapsulate and then to release a bioactive compound. Therefore, the compatibility of different drugs molecules, taking into account the chemical structure, solubility, partition coefficient (log P) with the standard PLGA or hybrid polymer-oil matrix was studied, quantifying the quality of interactions between polymeric matrix and the encapsulated drug using Flory-Huggins theory and computational mesoscopic (MesoDyn) approach. All the drugs-loaded formulations were obtained by emulsion solvent evaporation method. The main parameters such as hydrodynamic characteristics, encapsulation efficiency and release profiles were studied and correlated with the compatibility parameter, drug's partition coefficient and computational mesoscopic simulation. Drugs solubilization, respectively its distribution and loading into a formulation was found to be reliant on the system's compatibility, calculated by the Flory-Huggins interaction parameter (χ), while the drug's partition coefficient has proven to be a key influencer in the drug release kinetics. A consistent correlation of experimental results, computational data and thermodynamic theory was observed for lipophilic drugs, while for more hydrophilic drugs some discrepancy between the experimental/theoretical and computational modelling results was registered.