Investigation of Electronic Properties and Natural Bond Orbital Analysis of N-hydroxyurea Drug under B12N12 Nanocage Field

One of the major challenges in drug delivery is targeted cancer treatment. One of the most promising applications of nanotechnology is that of drug delivery and, in particular, targeted drug delivery using nanostructures. Within this context, great interest has emerged in the development of nano-carriers, especially boron nitride nano-structures, for targeted drug delivery. In this research, the structural and electronic properties of N-hydroxyurea (NHU) as an anti-cancer drug and NHU-B12N12 complexes were evaluated by means of density functional theory (DFT) calculations at the B3LYP/6-31G* level of theory. The adsorption energy (Eads),Mulliken atomic charge, energy gap ( EH-L), enthalpy energy ( H) and dipole moment (DM) were calculated to determine the best adsorption site for the anti-cancer molecule of N-hydroxyurea in B12 N12 nanocage .Then calculated the natural bond orbital (NBO) analysis of N-hydroxyurea alone and in the presence B12N12 nanocage done. In this paper, the Gaussian 09W program have been used for all calculations. Based upon the results, all complexes are energetically favorable. The results of any order explains increase stability of N-hydroxyurea molecule in the presence B12N12 nanocage and electrons transfer from the drug to nanocage.