Assessing pristine and metal doped C2N monolayer as a nanocarriers for anticancer drug

Abstract

Theoretical research has introduced two-dimensional structures of thin sheets known as the pristine C₂N monolayer and the Zn-doped C₂N monolayer. These sheets show promise as nanocarriers for delivering the anticancer drug purinethol (PU). Through calculations of binding energy (E_b), it was observed that both the pristine C₂N monolayer (−0.505 eV) and the Zn-decorated C₂N monolayer (−0.762 eV) exhibit favorable characteristics for drug delivery. E_b values fall within range of physisorption, indicating their suitability as candidates for transporting drugs. An observed charge transfer (CT) of 0.035 e occurs in the Zn-decorated C₂N monolayer, leading to a depletion of charge in the Zn-doped C₂N monolayer system. The primary contributor to this charge loss is the Zn atom, which experiences a charge reduction of 0.035 e. To understand the phenomenon of drug release, the binding energy was recalculated under biological conditions, specifically in an acidic environment. The results indicate a decline in E_b (−0.218 eV) as well as a short recovery time, suggesting successful release of PU within body. The theoretical predictions we have made are expected to serve as inspiration for experimental researchers in their efforts to design drug delivery systems (DDSs) based on C₂N monolayers.