The effect of β-cyclodextrin on the Formation of Phospholipid Micelles: A Molecular Dynamics Simulation Study

Using the molecular dynamics simulation method we studied the aqueous solution of beta-cyclodextrin and 1,2-dimyristoyl-sn-glycero-3phosphocholine (DMPC) molecules. We observed that in water environment DMPC molecules form a "core" surrounded by beta-cyclodextrins which stick to the surface of DMPC core. The developed beta-cyclodextrin shell (corona) might facilitate the transport of DMPC cluster in bioenvironment. Moreover some smaller binary complexes, composed of only single pair of beta-cyclodextrin and DMPC were detected. Our simulations showed that beta-cyclodextrin do not influence the structure of lipid aggregates and should not negatively interfere the liposomal drug delivery systems.