Molecular Dynamics Study of Prednisolone Concentration on Cholesterol Based Lung Surfactant Monolayer

Research on lung surfactant (LS) and drug interaction promote the development of drug adsorption mechanism on the LS. The in-depth understanding of prednisolone interaction with the LS is important for drug design. Previous studies report the stability and surface activity of the LS for various drug molecules such as prednisolone, prednisone, glucocorticoid, budesonide, and beclometasone. However, proper knowledge of prednisolone concentration effect on the model LS monolayer is essential for better understanding the drug delivery in the targeted area, which is still missing in the existing literature. The current study deals with the concentration effects of prednisolone drug molecules adsorption, diffusing, and transfer on the model LS monolayers. Coarse-grained molecular dynamics simulation has been employed to understand the stability of model LS by using the MARTINI force field. The present study has been conducted for two different surface tensions to replicate the inhalation and exhalation process of breathing. Different structural and dynamical characteristics of the system have computed in this study. Structural changes, for instance, phase behavior, area per lipids, diffusion coefficient, mean square displacement, and lipids chain order parameter may be affected by the aggregation of prednisolone. The findings of this study could be helpful in drug designing through the understanding of the prednisolone diffusion and aggregation mechanism in the surfactant monolayer.