Evaluation of Drug Delivery Systems Based on Host–guest Interactions Between Pure/Metal-doped BN Nanotubes with Oteracil and Potassium Oteracil Anticancer Drugs

Abstract

The aim of this project is to investigate host–guest complexes based on pure and doped-BN nanotubes for the treatment of gastric and gastrointestinal cancer. Therefore, in this work, the host–guest complexes obtained from the interaction of pure boron nitride nanotubes (BNNTs) as well as Al and Ga-doped BN nanotubes with the anticancer drugs of Oteracil (OT) and potassium oteracil (OTP) were investigated in the gas phase and water solvent. All calculations were performed at the M06-2X/6–31G(d) level of theory. Interaction energies, structural parameters, topological properties as well as RDG, ELF, and CCD analyses were used to assess the strength of interactions in the complexes. The results show that the doped-BN nanotubes have stronger interactions with OT and OTP drugs. Adsorption energies (ΔEads) reveal that the adsorption tendency of drugs on nanotubes is in the order of BN(Ga) > BN(Al) > pure-BN. The electronic properties of pure and doped-BN nanotubes were investigated and compared before and after the adsorption process. The quantum molecular descriptors were used to investigate the reactivity of pure and doped-BN nanotubes to drugs. The energy gap (Eg) was dramatically changed when the dopant atoms were added to the BN nanotube. Therefore, the impurity can improve the reactivity of the pure BN nanotube. The type of adsorption in pure and doped-BN nanotubes can be physical. Increasing temperature reduces recovery time. Analysis of natural bond orbital (NBO), molecular electrostatic potential surface maps (MESP), and the (RDG) were performed to evaluate the nature of the drug/nanotube intermolecular interactions. Generally, the tendency of Al and Ga-doped nanotubes to absorb OT and OTP drugs is higher than that of pure nanotubes. This study can provide insights into innovation in the design of drug delivery systems.