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Density Functional Theory Study of Antioxidant Adsorption onto Singlewall Boron Nitride Nanotubes: Design of New Antioxidant Delivery Systems

[ Vol. 22 , Issue. 7 ]

Author(s):

Samereh Ghazanfary, Fatemeh Oroojalian*, Rezvan Yazdian-Robati, Mehdi Dadmehr and Amirhossein Sahebkar*   Pages 470 - 482 ( 13 )

Abstract:


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.

Keywords:

Antioxidants, density functional theory, LDA/ DNP, Boron Nitride Nanotube (BNNT), drug delivery, external electric field.

Affiliation:

Department of Advanced Sciences and Technologies, School of Medicine, North Khorasan University of Medical Sciences, Bojnurd, Department of Advanced Sciences and Technologies, School of Medicine, North Khorasan University of Medical Sciences, Bojnurd, Molecular and Cell Biology Research Center, Faculty of Medicine, Mazandaran University of Medical Sciences, Sari, Department of Biology, Payame Noor University, Tehran, Halal Research Center of IRI, FDA, Tehran



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