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

Document Type : Articles


1 Department of Chemistry, Marvdasht Branch, Islamic Azad University, Marvdasht , Iran

2 Department of Physics, Marvdasht Branch, Islamic Azad University, Marvdasht , Iran


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.


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