Investigation of Drug Delivery of Mechlorethamine (Anticancer Drug) by Si76, C76, Al38N38 Nanocages

Here, the potential of Si 76 , C 76 , Al 38 N 38 , V-Si 76 , V-C 76 and V-Al 38 N 38 nanocages to transfer the Mechlorethamine are examined by computational methods. Results shown that the water as polar solvent is increased the adsorption energy and enthalpy of Mechlorethamine on Si 76 , C 76 , Al 38 N 38 , V-Si 76 , V-C 76 and V-Al 38 N 38 nanocages ca 0.12 eV to 0.23 eV. Results shown that the HOMO of Mechlorethamine-nanocage complex is located on Mechlorethamine and LUMO of Mechlorethamine-nanocage complex is located on nanocages. The calculated ΔG adsorption of anticancer drug on Si 76 , C 76 , Al 38 N 38 , V-Si 76 , V-C 76 , V-Al 38 N 38 are -3.06, -2.85, -2.97, -3.75, -3.53 and -3.61 eV. The V-Al 38 N 38 and V-Si 76 have higher E adsorption to transfer the Mechlorethamine than C 76 ca 0.17 eV to 0.21 eV. The recovery time (τ) values of complexes of V-Si 76 , V-C 76 , V-Al 38 N 38 with anticancer drug are higher than Si 76 , C 76 and Al 38 N 38 ca 3.12 s to 5.49 s. Results indicated that the V-Al 38 N 38 and V-Si 76 are effective nanostructures to deliver the Mechlorethamine as anticancer drug.