Comparative Analysis of Mitoxantrone and Doxorubicin Interactions with Single-Walled Carbon Nanotubes Using Molecular Dynamics Simulations

Abstract

Cancer remains a significant global health concern, responsible for numerous deaths worldwide. Common treatment methods include surgery, radiotherapy, chemotherapy, as well as biological therapies, and targeted therapies. The field of nanotechnology has made remarkable advancements in drug delivery systems, enabling improved drug penetration and direct delivery to specific areas. These systems, known as drug delivery systems (DDSs), aim to enhance drug efficacy and safety by controlling release rate, timing, and targeted location within the body. Carbon nanotubes (CNTs) have emerged as promising materials for DDSs due to their ability to target specific sites and regulate molecule release. Mitoxantrone (MTX) and doxorubicin (DOX) are widely used chemotherapy drugs. This study uses molecular dynamics simulations to compare the interactions between these drugs and single-walled carbon nanotubes (SWCNTs). The simulation process was performed using BIOVA Materials Studio. The adsorption process of these drugs was observed in a non-aqueous simulation box to evaluate their compatibility with nanocarriers for biomedical applications. In addition, the interaction energies between drugs and nanotubes were investigated. The results indicated positively energetic interactions between anti-cancer drugs and SWCNTs, driven by π-π interactions and substantial interaction energies. While both mitoxantrone and doxorubicin effectively interacted with SWCNTs, doxorubicin demonstrated more efficient interaction.