The Investigation of Sequence-dependent Interaction of Messenger RNA Binding to Carbon Nanotube

Abstract

To investigate carbon nanotubes (CNTs) as gene delivery vehicles, it is essential to characterize their interactions with mRNA. Messenger RNA is a powerful tool for controlling the expression of genes in biomedical applications. In the present report, we study the interactions of single-walled CNT with three codons of mRNA(UGC,GAC,CAG) by using MM, AM1,HF and DFT (B3LYP) methods with STO-3G and 3-21G basis sets in gas phase. To estimate the stability of Nanotubes- mRNA complexes total energy of the systems were determined. The varieties of obtained energy data suggest the relation between the stability of complexes as this order: CAG > GAC > UGC. According to the ability of NMR in providing detailed information about the structure and chemical environment of molecules, this technique has been carried out by supposing gauge-included atomic orbital (GIAO). Considering on the calculated results of NMR chemical shift consist of σ_iso, σ_aniso, Δσ, δ and η that are very sensitive to small changes in molecular geometry and chemical environments and the results of energy reveal that the characteristic's variety and the stability of these complexes is depend on the specific mrna base and nucleotide sequences. We can predict that diseases with special mutation and gene sequences are the better aim for special kinds of treatment. Current observations will allow the implementation of new strategies in the development of CNT: mRNA complexes as effective gene therapy.

Keywords:

• Messenger RNA (mRNA)
• carbon nanotubes (CNTs)
• density functional theory (DFT)
• Hartree-Fock (HF)

Notes

Color versions of one or more of the figures in the article can be found online at www.tandfonline.com/lfnn.