Molecular dynamic insight into the ethanol effect on Tretinoin drug delivery through carbon nanotubes

Carbon nanotubes as potential material for drug delivery can pass through cell walls, transfer, and liberate drugs in particular tissues. The goal of this article is to survey the insertion of an anticancer drug called Tretinoin into CNT (10, 7) and CNT (8, 5). All computations are surveyed by molecular dynamics simulation in various temperatures (270 and 310 K) and in water solution and ethanol co-solvent. 0.2 M ethanol is studied that is more than normal range of blood alcohol content. The molecular dynamic simulation results show that the insertion of Tretinoin into the carbon nanotube in a water solute environment could be related to the diameter of the nanotube and in the flow of the waters via hydrophilic interactions. Insertion of drug into a CNT (10, 7) is observed in the presence of water at 310 K and ethanol inhibits encapsulation. The results of structure parameters and free energy of interaction indicate that the energy of nanotube and Tretinoin decreases after the encapsulation in water, and increases in ethanol co-solvent. The results also show that by increasing initial temperature, heat capacity increases.