Theoretical study of gallium nitride nanocage as a carrier for Cisplatin anticancer drug

In this paper, the possible interactions between cisplatin Cl2H6N2Pt as an anticancer drug and gallium nitride (Ga12N12) nanocage have been investigated using DFT/b3lyp/lanl2dz(d,p) level of theory. Three different orientations were used to mimic adsorbed on Ga12N12. To investigate interaction mechanism two components, adsorption energies thermodynamic parameters, electronic properties such orbitals distribution highest occupied molecular orbital (HOMO), lowest unoccupied (LUMO), HOMO-LUMO energy gaps (Eg), also investigated. Additionally, some quantum descriptors calculated understand reactivity. The main results revealed that process compound surface varies with site. showed could be obtained, where value was when at chlorine atom, a (41.85) kcal/mol. On other hand, distance atoms affected before after adsorption, which proves existence considers it delivery vehicle.