Nashrieh Shimi va Mohandesi Shimi Iran

Nashrieh Shimi va Mohandesi Shimi Iran

Study the Quantum Mechanics of Gemcitabine Anticancer Drug Adsorption on Metal-Doped Boron Nitride Nanotubes

Document Type : Research Article

Authors
Department of Chemistry, Faculty of Science, University of Zabol, Zabol, I.R. IRAN
Abstract
Novel drug delivery is a strategy to mitigate the side effects of chemotherapy in cancer treatment. Carriers made of different materials, such as Boron Nitride (BN) nanotubes, are applied in drug delivery. Therefore, this study examined the application of boron nitride nanotubes doped with transition metals as a drug carrier for anticancer drug Gemcitabine (Gem). The gemcitabine adsorption on single-walled boron nitride nanotubes doped with iron, cobalt, and nickel was explored using quantum mechanical calculations based on Density Functional Theory (DFT) at B3LYP/lanl2dz level of theory. The adsorption energy and electronic parameters of gemcitabine were studied in interaction with metal-doped boron nitride nanotubes. The results revealed that using the metals significantly enhances the drug delivery properties of boron nitride nanotubes. Among the examined nanotubes, Fe-BN nanotube had the highest adsorption energy for gemcitabine in the gas phase (-33.21 kcal/mol) and Co-BN nanotube had the highest adsorption energy in the aqueous phase (-21.16 kcal/mol). The interaction between gemcitabine and boron nitride nanotubes was confirmed by analyzing the stabilization energy and molecular orbitals. Natural Bond Orbital (NBO) analysis showed charge transfer from gemcitabine to the boron nitride nanotubes. The examination of Atoms in the Molecules (AIM) confirmed the formation of bond critical points between gemcitabine and metal-doped boron nitride nanotubes, and the electron charge densities related to these points were directly linked to the stabilization of the complexes. The interaction between gemcitabine and metals in nanotubes has an electrostatic nature. The present study provides details on the interaction mechanism of gemcitabine with metal-doped boron nitride nanotubes and demonstrates that these nanostructures can be useful in gemcitabine delivery.
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