Molecular modeling prediction of albumin-based nanoparticles and experimental preparation, characterization, and in-vitro release kinetics of prednisolone from the nanoparticles

Herein, ethanol's effect on the structure and dynamics of bovine serum albumin (BSA) and the nanoparticle formation was studied using united-atom and coarse-grained molecular dynamics (CG-MD) simulations. The results indicated that the BSA conformation remains stable both in pure water and ethanol/water environment. Molecular docking showed that ethanol-induced conformation changes do not reduce the drug loading. In the experimental approach, the prednisolone-loaded bovine serum albumin nanoparticles (PD-BSA NPs) were prepared using a desolvation technique. The nanoparticles were evaluated for nanocarrier production yield, particle size, shape, and surface morphology. The prepared BSA-NPs were then analyzed for their PD loading capacity, the adsorption profile, and in vitro release behavior. Our results showed the formation of spherical BSA-NPs of 200 nm average diameter and negative surface charge with a yield of 98%. The equilibrium isotherms of PD to BSA fitted to various models showed the best fit for the Langmuir model (R2 = 0.999). The kinetic data for prednisolone release from the BSA-NPs was slow (about 68% of the drug was released within 30 h) and followed the Gallagher-Corrigan equation (with R2 = 0.9957), which demonstrated the mechanism of Fickian diffusion and BSA-NPs matrix bulk erosion. [Display omitted]