adsorption investigation of boron nitride nanoparticle as biodegradable drug delivery carriers for the mercaptopurine anti-cancer drug by density functional theory

Cancer is one of the most common diseases that affects many people around the world, and one of the challenges of the scientific community in dealing with cancer is to deliver drugs to cancerous tumors. various reports show that boron nitride nanoparticles can be effective as drug nanocarriers and drug delivery in the target cell. in the present work, capsulation of anticancer drug of mercaptopurine (mcp) upon the boron nitride (6,6) nanotube, using dft: b3lyp/6-31g* and the natural bond orbital analysis in the gas phase was investigated for the first time. additionally, nci analysis is used in this study to examine interactions between mcp and boron nitride nanotubes. to ascertain the impact of mcp adsorption into the nanotube, homo-lumo orbitals, dos (density of states) plots, and molecular electrostatic potential maps (meps) were used. furthermore, the effect of the abovementioned interactions between the drug and boron nitride nanotube on the electronic characteristics, and natural charges were estimated. based on the gained results, the thermodynamic parameters of mcp nanotube and the results of nci analysis were in close agreement with each other and it was also shown that the mcp adsorption process on the nanotube is a physical adsorption type, and the absorption process is associated with the release of heat, and it was in a favorable state in terms of thermodynamics. furthermore, the results of ir spectra of drug, nanotube, and drug-nanotube mixture were investigated. therefore, using boron nitride nanotube as a carrier for mcp drugs has been confirmed theoretically.