Assembly mechanism of fingolimod in lipid raft nanostructure domain

Southeast University, Nanjing, China

220224446@seu.edu.cn

Abstract

Fingolimod (FTY720) is an immunomodulatory drug used to treat multiple sclerosis (MS), belonging to S1P receptor modulators. It regulates the function of immune cells by acting on the Sphingosine-1-phosphate receptor (S1P receptor), thereby achieving the effect of inhibiting immune system overactivity and slowing down the course of multiple sclerosis. Loading drugs into the human body through nanoliposomes is a common treatment method, but due to limited observation scale and resolution, there are still many issues regarding the assembly, adsorption, and impact of FTY720 on lipid raft nanostructured domains. This article establishes a double-layer membrane gradient model and a nanobubble gas-liquid interface model of FTY720 and lipid raft nanostructured domains through molecular dynamics simulation. The spatial distribution of FTY720 in phospholipid membranes and its influence on the physicochemical properties of phospholipid membranes are simulated to further explore the assembly and adsorption of FTY720 molecules in lipid raft nanostructured domains, as well as their impact on lipid raft nanostructured domains. This helps to explain the assembly mechanism of drug loaded liposomes and guide material construction. The experimental results demonstrated the spatial distribution of FTY720 and its impact on phospholipid membrane fluidity, demonstrating the maximum surface tension range of different concentrations of FTY720 loaded liposomes.