Delivery of cisplatin confined into pure and doped C240 fullerene: A molecular dynamics simulation study.

In this research, we have investigated the delivery of cisplatin, as the anti-cancer drug molecule encapsulated into C240 fullerene with maximum equal number of water and carbon dioxide molecules (20H2O+20CO2) by continuously increasing the temperature from 310 to 450 K. We have determined the temperature at which the fullerene broke and the drug molecule released into the outer environment. To examine the effect of B, N, and Si doping of C240 fullerene on the bond break and release temperatures, we have also simulated the 20H2O+20CO2 mixture into 3 % doped (C233B7, C233N7, and C233Si7) and 20 % doped (C192B48, C192N48, and C192Si48) fullerenes at the same temperature range. Our results showed that there is not any bond break and consequently the drug release for the pure fullerene containing 20H2O+20CO2 mixture at any temperature. It is also observed that the N-doped fullerene shows less resistance to the breakdown, especially the C192N48 fullerene. Therefore, this N-doped C192N48 fullerene is more proper compound to use in the nano drug delivery investigations using fullerene. It is also shown that the doping fullerene is a proper way to easily destruct its structure to use in the drug delivery applications. It is also shown that the self-diffusion of the cisplatin molecule is higher in the C192N48 fullerene than the other systems. This result is in agreement with the other results and approves the C192N48 fullerene for the drug delivery purpose.