Document Type : Original Paper
Authors
1 Department of Chemistry, Roudehen Branch, Islamic Azad University, Roudehen, Iran
2 Department of Chemistry, Islamic Azad University, Central Tehran Branch, Tehran, Iran
Abstract
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, the capsulation of mercaptopurine (MCP) anticancer drug upon the boron nitride (6,6) nanotube was studied for the first time using DFT: B3LYP/6-31G* and the natural bond orbital analysis in the gas phase. 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 results, the thermodynamic parameters of the MCP-nanotube are in very close agreement with NCI analysis and showed that the nanotube could adsorb MCP with a physisorption process rather than chemical one, and the sorption procedure was exothermic in benign and thermodynamically favorable. 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.
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