Boron nitride nanotubes as a nanotransporter for anti-cancer docetaxel drug in water/ethanol solution

Boron nitride nanotubes have gained significant attention as nano capsules for targeted drug delivery, and recently the behavior of drugs when encapsulated into BNNTs has been investigated. The goal of this article is to study the encapsulation of anticancer drug of DTX into BNNT (13, 13). All computations are surveyed by molecular dynamics simulation in water solution and EtOH co-solvent. The results indicate that encapsulation of DTX could be effected by the specific amounts of EtOH in mixtures. Some physical properties such as potential and Lennard-Jones energies, hydrogen bonding, number of contacts, also, the radial distribution function of DTX within BNNT and variation of the center of mass (COM) have been calculated during the simulation. (C) 2018 Elsevier B.V. All rights reserved.