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

Abstract

Using the molecular dynamics simulation method we studied the aqueous solution ofβ-cyclodextrin and1,2-dimyristoyl-sn-glycero-3phosphocholine (DMPC) molecules. We observed that in water environment DMPCmolecules form a “core” surrounded byβ-cyclodextrins which stick to the surface of DMPC core. The developedβ-cyclodextrin shell (corona) might facilitate the transport of DMPC cluster in bioenvironment. Moreover somesmaller binary complexes, composed of only single pair ofβ-cyclodextrin and DMPC were detected. Our simulationsshowed thatβ-cyclodextrin do not influence the structure of lipid aggregates and should not negatively interferethe liposomal drug delivery systems.