Background:
Boron Nitride Nanotubes (BNNTs) have recently emerged as an
interesting field of study, because they could be used for the realization of developed, integrated
and compact nanostructures to be formulated. BNNTs with similar surface morphology, alternating
B and N atoms completely substitute for C atoms in a graphitic-like sheet with nearly no alterations
in atomic spacing, with uniformity in dispersion in the solution, and readily applicable in
biomedical applications with no obvious toxicity. Also demonstrating a good cell interaction and
cell targeting.
Aim and Objective:
With a purpose of increasing the field of BNNT for drug delivery, a theoretical
investigation of the interaction of Melatonin, Vitamin C, Glutathione and lipoic acid antioxidants
using (9, 0) zigzag BNNTs is shown using density functional theory.
Methods:
The geometries corresponding to Melatonin, Vitamin C, Glutathione and lipoic acid and
BNNT with different lengths were individually optimized with the DMOL3 program at the LDA/
DNP (fine) level of theory.
Results:
In the presence of external electric field Melatonin, Vitamin C, Glutathione and lipoic
acid could be absorbed considerably on BNNT with lengths 22 and 29 Å, as the adsorption energy
values in the presence of external electric field are considerably increased.
Conclusion:
The external electric field is an appropriate technique for adsorbing and storing
antioxidants on BNNTs. Moreover, it is believed that applying the external electric field may be a
proper method for controlling release rate of drugs.
Theoretical Investigation of
HER
Mechanism Using Density Functional and
Ab Initio
Calculations
