Oddziaływanie β-cyklodekstryny z lipidami i nanostrukturami węglowymi – symulacje komputerowe

Abstract

An analysis of the interaction of β-cyklodekstryny z wybranymi lipidami i nanostrukturamicyclodextrin with selected lipids and carbon nanostructures in the aquatic environment was conducted. As a research tool, a modern technique of computer simulations (molecular dynamics) MD was chosen, which illustrates in great details the dynamics of the atoms or molecules that make up a given physical system. Studying the effect of β-cyklodekstryny z wybranymi lipidami i nanostrukturamicyclodextrin on cholesterol deposits, it has been shown that as a result of the interaction of β-cyklodekstryny z wybranymi lipidami i nanostrukturamicyclodextrin with cholesterol, two types of complexes are formed. The complex type 1 (cholesterol hydrocarbon chain interacts with the interior of βCD) is preferred in an aqueous environment, while the complex type 2 (interaction of four condensed cholesterol hydrocarbon rings connected to the OH group with the interior of βCD) is preferred in anhydrous environment. In complex 1, the -cyklodekstryny z wybranymi lipidami i nanostrukturamiOH cholesterol group remains outside β-cyklodekstryny z wybranymi lipidami i nanostrukturamicyclodextrin. Although the -cyklodekstryny z wybranymi lipidami i nanostrukturamiOH cholesterol group is small, compared to the size of the whole molecule, it interacts with water molecules, making complex 1 more energetically beneficial in the aqueous environment than complex 2. Both complexes are water soluble and thermodynamically stable. Thanks to this it is possible to transport cholesterol in the aquatic environment. Taking into account the good biocompatibility of such a system, this means that β -cyklodekstryny z wybranymi lipidami i nanostrukturamicyclodextrin and its derivatives can be considered as potential candidates for new generation antiatherosclerosis drugs. The properties of graphene covered with a thin layer of β-cyklodekstryny z wybranymi lipidami i nanostrukturamicyclodextrins were interesting. Simulations indicate that both in the presence and absence of water, the β CD molecules cover the graphene surface, but are not strongly associated with individual adsorption centers of graphene. Movement of βCD on a graphene sheet (two-cyklodekstryny z wybranymi lipidami i nanostrukturamidimensional diffusion) is relatively easy, while movement in a direction perpendicular to the graphene plane is strongly limited. The βCD particles form a two-cyklodekstryny z wybranymi lipidami i nanostrukturami dimensional liquid phase on the graphene surface. The thin layer formed on graphene by βCD molecules remains relatively stable in the aquatic environment and in a wide, important from the point of view of biotechnological applications, temperature range. The β-cyklodekstryny z wybranymi lipidami i nanostrukturamicyclodextrin-cyklodekstryny z wybranymi lipidami i nanostrukturamicoated graphene is hydrophilic, which is an important and desirable feature when considering biomedical applications. This effect should significantly increase the biocompatibility of graphene, opening new fields for practical applications of decorated graphene in nanomedicine, for the transport of drugs etc. A series of binary cluster simulations consisting of DMPC phospholipids and βCD molecules was also carried out in the presence of water. In an aqueous environment, DMPC molecules form micelles surrounded by βCD molecules. This means that in the aquatic environment, the DMPC-cyklodekstryny z wybranymi lipidami i nanostrukturamiDMPC interactions outweigh the βCD-cyklodekstryny z wybranymi lipidami i nanostrukturamiDMPC interactions. DMPC molecules combine to form a cluster core, while β-cyklodekstryny z wybranymi lipidami i nanostrukturamicyclodextrin molecules stick to its surface. DMPC molecules combine to form a cluster core, while β-cyklodekstryny z wybranymi lipidami i nanostrukturamicyclodextrin molecules stick to its surface. The DMPC core covered by β-cyklodekstryny z wybranymi lipidami i nanostrukturamicyclodextrin is stable. It has also been discovered that a single β -cyklodekstryny z wybranymi lipidami i nanostrukturamicyclodextrin molecule and DMPC phospholipid form a stable molecular complex. The results of MD calculations suggest that β-cyklodekstryny z wybranymi lipidami i nanostrukturamicyclodextrin does not affect the structure of phospholipid aggregates and should not negatively affect liposomal drug delivery systems. The effect of β-cyklodekstryny z wybranymi lipidami i nanostrukturamicyclodextrin molecules on phospholipid bilayer was also studied. To mimic the biomembrane of living cells more closely, a phospholipid bilayer composed of 1,2-cyklodekstryny z wybranymi lipidami i nanostrukturamidimirystoyl-cyklodekstryny z wybranymi lipidami i nanostrukturamisn-cyklodekstryny z wybranymi lipidami i nanostrukturami glycero-cyklodekstryny z wybranymi lipidami i nanostrukturami3-cyklodekstryny z wybranymi lipidami i nanostrukturamiphosphocholine (DMPC) molecules was simulated with and without cholesterol molecules among them. The membrane model was placed in an aqueous environment. MD simulations show that βCD molecules do not extract both DMPC phospholipids and cholesterol molecules from the membrane. Furthermore, the β-cyklodekstryny z wybranymi lipidami i nanostrukturamicyclodextrin molecules do not penetrate the cell membrane (phospholipid bilayer). This is a very desirable circumstance. βCD particles, neutral for the biomembrane, increase the solubility of cholesterol in water. This observation documented above can provide the foundation for the future use of βCD in the context of the search for new tools operating at the nanoscale to combat atherosclerotic disease.