Use of lysinated multiwalled carbon nanotubes with carbohydrate ligands as a doxorubicin nanocarrier: A molecular dynamics analysis

Abstract

Doxorubicin is one of the most commonly used drugs for the treatment of various forms of cancer. In order to attain maximum efficacy, it is important to deliver the maximum concentration of anticancer drug to the cancerous tumours. One strategy to achieve this, is the use of nanocarriers. Nanocarriers, such as carbon nanotubes (CNTs), are able to maximize drug delivery, while decreasing side effects. This study describes an in silico protocol, used to study the pH dependent loading of doxorubicin to multiwalled carbon nanotubes (MWCNTs). Several computational models were developed, starting with a pristine nanotube, a carboxylated nanotube, and lysine-carbohydrate functionalized nanotubes. For each model, 100 doxorubicin molecules were added, and 300 ns of molecular dynamics simulation were performed, on acidic and neutral conditions. Our results presented a dynamic molecular-level demonstration that the systems with acidic pH had lower adsorption when compared to their neutral pH counterparts. Furthermore, carbohydrate-modified lysinated MWCNTs had higher adsorption than the pristine or carboxylated nanotubes. These results are in agreement with the previous experimental work and indicate that sugar-tethered multiwalled carbon nanotubes are promising tools for the delivery of doxorubicin to cancer cells.

Keywords

• Molecular dynamics, drug delivery, multiwalled carbon nanotubes
• Lysinated MWCNTs, doxorubicin, breast cancer