A DFT study the role of pristine and metal doped of g-CN nanosheet for drug delivery system

Abstract

This research focuses on investigating how a targeted drug delivery system (DDS) can improve distribution and bioavailability of a drug on tumor cells. Specifically, study examines the use of pristine and Al-doped graphitic carbon nitride (C3N) sheets as the delivery system. By employing density functional theory (DFT), researchers analyze interaction between anticancer drug cisplatin (Cis) and sheets. Results demonstrate that doping process modifies characteristics of pristine sheets, leading to improved adsorption of anticancer drugs. Al-doped sheet exhibits a cohesive energy within range of 4.96 eV, indicating its high stability. Present work has uncovered that adsorption of Cis drug over pristine C3N sheet is weak, with low adsorption energy (Eads) values of approximately −3.26 eV and −2.19 eV in a gaseous (aqueous) phase, respectively. However, Eads is significantly enhanced by approximately 85.92 % through introduction of Al doping in pristine C3N sheet. Primary interactions within the complexes are examined employing non-covalent interaction (NCI) analysis, utilizing a reduced density gradient (RDG) map. Cis@Al-C3N complex reveals that non-covalent interactions have a significant role in drug adsorption. Moreover, NCI indicates van der Waals interactions exert a substantial impact on interaction between carrier sheets and anticancer drug. Present investigation sets foundation for future research focusing on utilization of doped C3N sheets as effective drug carriers in targeted DDSs, potentially benefiting a wide range of drugs.