THEORETICAL STUDIES OF CHANGES IN PROPERTIES OF 5- FLUORO-2-DEOXYURIDINE (FUDR) ANTICANCER DRUG BY ADSORPTION ON BORON NITRIDE NANOTUBE (5, 5-11)

Drugs are highly active due to their many functional groups and can be easily
destroyed by stomach acid and excreted before reaching target tissue. Thus, by encapsulating, a sheath
is placed around drug to reduce reactivity of the drug due to stereo electronic resonance with nanotube
and consequently drug stays longer in body. As a result, you can consume a smaller dose of drug and
reduce its side effects.
Materials & Methods: In this study, boron nitride nanotubes (n = 5, m = 5) with 11 angstroms length
were used to compare effects of encapsulation anticancer drug 5-Fluoro-2-deoxyuridine(FUDR) with
this nanotube. Using Density Functional Theory (DFT) and at theoretical level of M06-2X / 6-31G *,
structure of drug, BNNT (5,5-11), and Nano - Drug System were optimized.
Results: Using the structures optimized, spatial parameters, HOMO-LUMO orbitals, graphs of density
of states (DOS), Natural Bond Orbital (NBO), electronic properties, parameters of atoms in molecules
(AIM ), and Molecular Electrostatic Potential(MEP) were discussed and results were analyzed.
Conclusion: The NBO and AIM results, absorption energy, and thermodynamic functions indicate that
drug adsorption by nanotube process is desirable. Many drugs have low solubility in water and when
placed in presence of a polarized substrate such as boron nitride nanotube, a high solubility drug
complex is formed through hydrogen bonds with that substrate, which increases solubility of drug and
reduces drug accumulation and toxicity in the body