The first-principles study of pure and doped g-CN nanosheet as a drug delivery system

Abstract

Nanomaterials are increasingly being studied for their potential to serve as drug delivery systems that can transport anticancer drugs directly to tumor cells, thereby minimizing side effects and enhancing treatment effectiveness. This innovative application of nanotechnology holds significant promise in the field of biomedicine. Within the current piece of research, pure graphitic carbon nitride nanosheet (PC3NNS) and Si-doped C3NNS (C3NNS) were selected as a drug delivery system (DDS) for examining the distribution and bioavailability of 6-Mercaptopurine (6-MP) on cancerous cells through the DFT. After doping the Si atom, the attributes of PC3NNS changed, thereby increasing the adhesion process of 6-MP. The adhesion energy of the Si@C3NNS was in the range of 5.5 eV, which demonstrated that it was highly stable. The current work demonstrated the poor adhesion of 6-MP on the PC3NNS with the adhesion energy of approximately −1.72 eV and −2.83 eV in water and gaseous phases respectively. The adhesion energy increased by around 96.21 % after the Si atom was doped on the PC3NNS. The non-covalent interaction (NCI) analysis and the reduced density gradient (RDG) map analysis were performed to examination the main interactions between nanosheet and drug. It was demonstrated that NCIs played a key role in the adhesion of 6-MP in the complex of 6-MP@Si-C3N. Moreover, the NCI analysis demonstrated the significant impact of van der Waals interactions upon the interactions between 6-MP and the nanosheets. The current work can provide insights into the application of C3NNSs as promising drug carriers for many drugs in targeted DDSs.