Role of vacancy defects and nanopumping on drug transport efficiency in boron nitride nanotubes

Abstract

Boron nitride nanotubes (BNNTs) are promising nanomaterials for drug delivery due to their remarkable mechanical and electrical properties. BNNTs use nanopumping technique to transport drug molecules to target sites when subjected to an external force, such as an electric field or mechanical forces. Despite numerous efforts to investigate BNNTs/biomolecules interactions, the impact of atomic‐scale intrinsic characteristics of BNNT on drug delivery efficiency and delivery time is not well understood. To investigate this, we use molecular dynamics simulations (MD) to develop two simulation models: one with defective BNNT and another with a non‐defective (pristine) BNNT. Here, the fullerene molecule (C20) is introduced into BNNT and transported towards target cells. Our results show that vacancy defects can significantly impact the effectiveness of the nanopumping process. In pristine BNNTs, drug molecules move primarily by translation motion. However, the presence of vacancy defects and their concentration in BNNTs can affect the translation motion of drug molecules. We show that the judicious selection of oscillation frequency and amplitude of Cu tips is important to achieve efficient drug transport. This work provides new insights into the role of structural defects and oscillation on the drug transport efficiency of C20 molecules in BNNT using the nanopumping mechanism.