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.
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