Self-Assembly of Aldehyde Lipids in Water

International Conference on Materials Research and Innovation

Janlad, M.^1^2^3^4 ; Boonnoy, P.^1^2^3^4 ; Wong-Ekkabut, J.^1^2^3^4

Department of Physics, Faculty of Science, Kasetsart University, Bangkok

10900, Thailand^1

Computational Biomodelling Laboratory for Agricultural Science and Technology (CBLAST), Faculty of Science, Kasetsart University, Bangkok

10900, Thailand^2

Thailand Center of Excellence in Physics (ThEP Center), Commission on Higher Education, 10400, Thailand^3

Specialized Center of Rubber and Polymer Materials for Agriculture and Industry (RPM), Faculty of Science, Kasetsart University, Bangkok

10900, Thailand^4

关键词: Angle distribution;    Asymmetrical structures;    Drug delivery system;    Molecular dynamics simulations;    Molecular trajectories;    Self assembled structures;    Self-assembly structure;    Simple point charge;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/526/1/012005/pdf
DOI  :  10.1088/1757-899X/526/1/012005

来源: IOP

【 摘 要 】

Lipid based self-assembled structures has been applied for drug delivery systems. It is well known that lipid self-assembled structures depend on the chemical structures of lipids, however the self-assembled structures of oxidized lipids with asymmetrical structures remain unclear. In this study, 1-palmitoyl-2-(9-oxo-nonanoyl)-sn-glycero-3-phosphocholine (9-al) was used to investigate its self-assembly structure. The molecular dynamics (MD) simulation was performed with the system consisting of 128 lipids and 8,960 simple point charge (SPC) water molecules. Initially, all lipids and water molecules were randomly generated in the simulation box, then molecular trajectories were integrated and collected over microsecond times. The results showed that the equilibrium self-assembled structures of 9-al lipid preferred to form a micelle structure. We analyzed the lipid's angle distribution and the lipid's chain length to determine the lipid geometry. The results are in agreement with the previous MD simulation (Boonnoy, P.; et al. J. Phys. Chem. Lett. 2015, 6, 4884 - 4888) that showed the deformation of aldehyde lipid bilayer into micelle structure due to their shorter and highly mobile of aldehyde functional group in oxidized chain.