Computational Investigation on Structural Properties of Carbon Nanotube Binding to Nucleotides According to the QM Methods

The interaction between nucleotides and carbon nanotubes (CNTs) is a subject of many investigations for treating diseases but there are many questions in this field that remain unanswered. Because of experimental methods involve assumptions and interpretation besides limitations, there are many problems that the best study for them is using theoretical study. Consequently, theoretical methods have become a competitive alternative to experiments for biochemical investigations. In order to search about the response of SWCNTs in binding to DNA, the interaction between 3 different sequences of B-form single-strand DNA (ssDNA) and outer surface of single-walled carbon nanotubes (SWCNTs) is considered. So we studied the interaction between (5`-ATC- 3`,5`-TCA-3`,5`-TCG-3`) and SWCNT by using Molecular Mechanic(MM) ,Hartree- Fock(HF) and Density Functional Theory(DFT,B3LYP) methods in gas phase. The basis sets used were STO-3G, 6–31G.In current interest, energy, dipole moment, total atomic charges and NMR parameters calculated to obtain information about the molecular structures and stability of these combinations. Our results revealed the effect of DNA base and the sequence of nucleotides on the interaction of DNA/SWCNTs systems. So, we can predict that diseases with special mutation are the better aim for Gene therapy. Therefore, the outcome reported in this paper indicates that theoretical data can give us essential insights into the nature of molecular structures interacted to nanotubes.