Investigation of the diffusion process of complexed fluorouracil drug in pristine and functionalized carbon nanotubes from POPE membrane model using molecular dynamics simulation

One of the most widely used structures in nanotechnology, which has entered the field of biological sciences, are carbon nanotubes, which due to their small size, special ability to cross the cell membrane, can be used as a drug carrier to identify and kill cancer cells. In this research, to achieve better biocompatibility, the addition of some chemical groups to carbon nanotube was studied using molecular dynamic simulation, which resulted in improved targeted drug delivery performance by surface modification. Also, to evaluate the effect of functional groups, first, the nanostructure without functional group along fluorouracil anticancer drug was investigated. Among the analyzes used to investigate the drug-carbon nanotube interaction with the POPE lipid bilayer membrane in the aqueous medium, we can mention the mean squared displacement, etc that Among these, the analysis of the radial distribution function to compare the water concentration around carbon nanotube and Mass center distance analysis was performed to evaluate the stability of the drug inside the carbon nanotube and then the diffusion coefficients of the carbon nanotube-membrane were compared with different chemical agents through the mean squared displacement. From the results, it was found that the binding of tetraethylene glycol increases the concentration of water around the nanotube as well as the stability of the loaded drug. However, the presence of tetraethylene glycol Led to a decrease in the diffusion coefficient of the nanocarrier.