Molecular dynamics simulation study of boron-nitride nanotubes as a drug carrier: from encapsulation to releasing

Understanding the encapsulation and release processes of drug molecules using nanocarriers is vital for the development of nanoscale drug delivery. Boron-nitride nanotubes (BNNTs) are inherently non-cytotoxic and may be superior to CNTs for utilization as biological probes and applying in biomaterial systems. In the present study, molecular dynamics (MD) simulations were utilized to investigate the encapsulation and the releasing processes of gemcitabine (GMC) as an anti-cancer drug in the interior of cells using BNNTs as a nanocarrier. According to the results of an encapsulation study, the drug molecule tended to be located inside the BNNT and stayed at its center along the length of the nanotube. For the case of the release process, results revealed that the rate of the releasing agent's entrance into the nanotube could be influenced by the presence of the drug. Herein, in addition to using fullerene (C-60) as a usual structure for drug delivery, the heterofullerene (C48B12) as a new releasing agent was suggested. Interestingly, the simulations indicated that GMC could only be expelled from BNNT by C48B12 and the van der Waals interactions were the main driving force for the releasing process.