Drug delivery of Mechlorethamine as anticancer drug by Silicon, Carbon and Aluminum Nitride nanocages

Abstract The adsorption of Mechlorethamine on silicon, carbon and aluminum nitride (Si76, C76 and Al38N38) nanocages are investigated. The effects of V adoption on potential of Si76, C76 and Al38N38 nanocages to delivery the Mechlorethamine are investigated. The adsorption energy, Gibbs free energy, recovery time, orbital gap energy, charge transfer of interactions of Si76, C76, Al38N38, V-Si76, V-C76 and V-Al38N38 nanocages with Mechlorethamine are calculated. Results shown that the Si76 and Al38N38 nanocage has higher potential to Mechlorethamine delivery than C76 nanocage. The V adoption of nanocages can increase the interactions of Si76, C76 and Al38N38 nanocages with Mechlorethamine and their abilities to drug delivery. Finally, results are demonstrated that the V-Si76 and V-Al38N38 are acceptable nanocages to delivery of Mechlorethamine with high performance.