B36N36 fullerene-like nanocages: A novel material for drug delivery

We study interaction between B36N36 fullerene-like nanocage and glycine amino acid from the first-principles. Binding energy is calculated and glycine binding to the pure C60 fullerene is compared. We also analyze the electronic structure and charge Mulliken population for the energetically most favorable complexes. Our results indicate that glycine can form stable bindings with B36N36 nanocage via their carbonyl oxygen (O) active site while, the C60 fullerene might be unable to form stable bindings to glycine amino acid via their active sites, which is consistence with recent experimental and theoretical investigations. Thus, we arrive at the prediction that the B36N36 nanocage can be implemented as a novel material for drug delivery applications.