Understanding the adsorption performance of hetero-nanocages (C-BN, C-AlN, and BN-AlN) towards hydroxyurea anticancer drug: a comprehensive study using DFT.

Cancer is a paramount health challenge to global health, which forms tumors that can invade nearby tissues and spread to neighboring cells. Recently, nanotechnology has been used to control the growth of cancer, in which anticancer drugs are delivered to cancerous cells nanoparticles without damaging healthy tissues. In this study, DFT investigations were carried out to examine the adsorption behavior of C, BN, and AlN nanocages as well as their heterostructures C-BN, C-AlN, and BN-AlN towards the hydroxyurea (HU) anticancer drug.

Assessment of the drug delivery potential of graphene, boron nitride and their in-plane doped structures for hydroxyurea anti-cancer drug DFT study.

Globally, cancer is the most common cause of mortality among all deadly diseases. As a result, a nanotechnology-based drug delivery system is used to improve the efficacy of cancer treatment, which provides an improved therapeutic index and delivers multiple drugs directly to the tumor site. In the present work, DFT calculations were employed to investigate the surface adsorption of a hydroxyurea (HU) anticancer drug on pristine graphene (GP), boron nitride (BN), and doped GP by replacing some of its carbon atoms with boron (B) and nitrogen (N) atoms to form CBN, CBN, and CBN nanosheets.