Modelling of Cathinone–Carbon Nanotube Complexes’ Stability: Theory with a Cancer Treatment Perspective

Today, cathinone and its synthetic derivatives are among the most popular narcotics in the world. Their different cytotoxic activities on humans are increasingly and rapidly being published in forensic reports and the scientific literature. New studies demonstrate that these compounds target the apoptosis of some human cancer cell lines. These results could potentially open a new perspective for cathinones’ use as potential therapeutic agents. Even so, the psychostimulant effects of these compounds require testing their activity in the form of drug delivery systems. In our work, we report on the first theoretical studies concerning the potential use of functionalised carbon nanotubes (CNTs) as carriers in the targeted transport of cathinones. Using density functional theory (DFT), we predicted cathinone–CNT interaction energies in environments with different polarity, as well as the stability of complexes in simplified models of healthy and cancer tissue. The results of the current work provide first-step insights into cathinone–CNT non-covalent complex formation in neutral and acidified environments. This study may serve as the theoretical basis for further experimental works on the possibility of using cathinone–CNT complexes in targeted anticancer therapy.