- Journal
- JOURNAL OF MOLECULAR MODELING
- Année
- 2019
- Volume
- 25
- Numéro
- 3
- Article
- 72
- Mois
- MAR
- DOI
- 10.1007/s00894-019-3965-z
Abstract
The confinement of anticancer carboplatin molecules (CBPT) in boron nitride nanotubes (BNNTs) with various sections was studied by means of density functional theory and molecular dynamic simulations. We show that the molecular insertion in BNNT is favored depending on the tube radius. The range of the energy adsorption varied from -1eV to -2eV depending on BNNT dimension. We also determined the critical diameter for the possible vectorization of the anticancer molecule. Indeed, the hydrophobicity of small BNNT radius R<5.5 angstrom) is so large that CBPT encapsulation is impossible to achieve. On the contrary, a larger radius could offer an ideal situation to enhance drug delivery and allow a progressive release of the therapeutic near its target. Comparison with carbon nanotubes allowed us to draw conclusions on the best adapted nanovector for CBPT.