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.