A nanodisc structure design from sphingomyelin of chicken egg phospholipid (DPSM) and cholesterol (CHOL) and its formation study: a coarse-grained molecular dynamics simulation

Double-layer nanodiscs are structures made up of phospholipids double-layer membrane and do not exist between the double-layer of any contents or water molecules. Quadruple nanodiscs are actually like a normal cell that pushes on both sides of the body, such as the red blood cell structure that is pushing on both sides. The structure of nanodisc can cover water-soluble drugs in its hydrophilic superficial and fat-soluble drugs within its two layers, which is a hydrophobic environment. Synthesis of nanodiscs in experimental environments is time-consuming and costly. Therefore, in this research, the nanodisc structures from Egg sphingomyelin (DPSM) and Cholesterol (CHOL) molecules were designed and constructed. In order to do this goal, a molecular dynamics simulation approach was used. The results and analyses obtained from the simulations showed that selective molecules created a nanodiscs structure that resulted from the physicochemical properties of the DSPC and cholesterol molecules. It should be noted that the DSPC molecule has a cone-shaped geometric structure as well as a larger group than other lipids, which makes the molecule's tendency increase to create a nanodisc structure. The cholesterol molecule is located in the DPSM phospholipids and interacts with them. This feature of the cholesterol molecule increases the stability of the nanodiscs structures. Energy analyzes including total energy, van der Waals and electrostatic interactions energy showed that the created nanodisc structures, suitably reached to final structural stability.