Abstract

The interaction of the penicillin molecule inside of the B₅N₅C₈H₁₈ have been investigated with density functional theory using HF and B3LYP method and 6-31G, 6-31G** and 6-311G** basis sets. We also analyze the electronic structure and charge Mulliken population for the energetically most favorable complexes. Our results indicate penicillin can form stable bindings with B₅N₅C₈H₁₈ via the nitrogen active site. Also the NMR shielding tensors have been investigated. The same study performed for cefalexin and we found that cefalexin can form stable bindings with B₅N₅C₈H₁₈ via the nitrogen active site. Thus, we arrive at the prediction that the B₅N₅C₈H₁₈ can be implemented as a novel material for drug delivery applications.

Key words: B₅N₅C₈H₁₈, Cefalexin, DFT, NMR, drug delivery.