Insight into the encapsulation of gemcitabine into boron- nitride nanotubes and gold cluster triggered release: A molecular dynamics simulation

In last few years, encapsulation of therapeutics inside of the carriers in order to protect them from decadence and programmed delivery into the target cells has become one of the most captivating and well-known research areas in both computational and biological chemistry. However, there are still many unanswered critical questions. One of the most important questions is the mechanism of drug encapsulation and release from carriers especially Boron Nitride Nanotubes (BNNTs). In this study, molecular dynamic simulation was used to study the encapsulation and release process of Gemcitabine (GEM) from BNNTs in the presence of Au cluster as a releasing agent. We realized that nanotube size extremely affects the interaction of Au clusters and nanotube which is the primary factor defining the stability of Au clusters inside of the BNNTs. Our results showed that in BNNT (17,0), Au clusters have the highest interaction with the nanotube internal wall. Interestingly, we realized that the tendency of single Au cluster differs from the collection of clusters and this phenomenon leads to the release of cargo from nanotube. Finally, we realized that van der Waals interactions are determinative energy in GEM release. (C) 2019 Elsevier B.V. All rights reserved.