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

Abstract

The interaction between nucleotides and carbon nanotubes (CNTs) is a subjectof many investigations for treating diseases but there are many questions in this field thatremain unanswered. Because of experimental methods involve assumptions andinterpretation besides limitations, there are many problems that the best study for them isusing theoretical study. Consequently, theoretical methods have become a competitivealternative to experiments for biochemical investigations. In order to search about theresponse of SWCNTs in binding to DNA, the interaction between 3 different sequencesof B-form single-strand DNA (ssDNA) and outer surface of single-walled carbonnanotubes (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 basissets used were STO-3G, 6–31G.In current interest, energy, dipole moment, total atomiccharges and NMR parameters calculated to obtain information about the molecularstructures and stability of these combinations. Our results revealed the effect of DNA baseand the sequence of nucleotides on the interaction of DNA/SWCNTs systems. So, we canpredict 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 essentialinsights into the nature of molecular structures interacted to nanotubes