Drug delivery by SiC nanotubes as nanocarriers for anti-cancer drugs: Investigation of drug encapsulation and system stability using molecular dynamics simulation

Abstract

Since much attention has been paid to the targeted drug delivery system, using the molecular dynamics simulation, the present work has been devoted to clarify the potential of the silicon carbide nanotubes (SiCNTs) as a new carrier for the three common anti-cancer drugs temozolomide, carmustine, and cisplatin. Three zigzag single-walled nanotubes with different diameters, i.e. SiC(18,0), SiC(20,0), and SiC(22,0), in pure and decorated with the hydroxyl and carboxyl functional groups are selected to assess the effect of the functional groups as well as the diameter effect on the drug encapsulation process. The effects of binding energy, probability of finding the drugs along the nanotube length, mean square displacement, and body temperate as well as the zeta potential for the stability of the drug delivery system in the blood stream are evaluated. The results showed that the cisplatin does not encapsulate into the selected SiCNTs. However, the pure nanotubes show a high stability in the blood stream but the magnitude of their interaction energies with the temozolomide and carmustine drugs is less than -10 kcal mol-1, which does not guarantee that the drug will remain bonded to the nanotubes in the blood stream. Also the presence of the carboxyl functional group on the nanotube surface not only has no significant effect on the interaction energies but also decreases the stability of the drug delivery system. Decorating the edge nanotubes with the hydroxyl group causes the interaction between temozolomide and SiCNTs into chemisorption (-10 to -40 kcal mol-1) while the variation in binding energy of the carmustine is not remarkable. Finally, the zeta-potential results showed that the edge nanotubes decorated with the hydroxyl group due to a high stability in the blood stream as well as the strong interaction with the drugs temozolomide and carmustine is an appropriate carrier for the targeted drug delivery.