The effect of β-cyclodextrin on the Formation of Phospholipid Micelles: A Molecular Dynamics Simulation Study |
| D. Makie laa, K. Górnya, Z. Gburskia, b
aInstitute of Physics, Silesian Centre for Education and Interdisciplinary Research, University of Silesia in Katowice, Poland bKatowice Institute of Information Technologies, Mickiewicza 29, 40-085 Katowice, Poland |
| Received: July 19, 2019; revised version August 12, 2019; in final form August 21, 2019 |
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| Using the molecular dynamics simulation method we studied the aqueous solution of β-cyclodextrin and 1,2-dimyristoyl-sn-glycero-3phosphocholine (DMPC) molecules. We observed that in water environment DMPC molecules form a ``core'' surrounded by β-cyclodextrins which stick to the surface of DMPC core. The developed β-cyclodextrin shell (corona) might facilitate the transport of DMPC cluster in bioenvironment. Moreover some smaller binary complexes, composed of only single pair of β-cyclodextrin and DMPC were detected. Our simulations showed that β-cyclodextrin do not influence the structure of lipid aggregates and should not negatively interfere the liposomal drug delivery systems. |
DOI:10.12693/APhysPolA.136.542 topics: Molecular dynamics, Phospholipids, Oligosacharides, Computer simulation |