Theoretical Study on the Nature and Strength of Interaction of Methylated DNA Nucleobases with Ionic Liquids

Document Type : Research Article

Authors

1 Department of Chemical Engineering, Birjand University of Technology, Birjand, P.O. Box 97175/569, Iran.

2 Department of Physics, Jahrom University, Jahrom, P.O. Box 74135-111, Iran.

3 Department of Chemical Engineering, Birjand University of Technology, Birjand, Iran

Abstract

In this research, the interaction of methylated nucleobases of Adenine (m-A), Guanine (m-G), Cytosine (m-C) and Thymine (m-T) with five ionic liquids (ILs) ([Bmim][BF4], [Bpy][BF4], [Ch][BF4], [Bmim][CH3COO] and [Bpy][CH3COO]) was investigated by using Density functional theory (DFT) at the M06-2X level and 6-311++G(d,p) basis set. In this investigation, the nature and strength of interaction between the methylated nucleobases and ionic liquids were analyzed using four analysis methods of natural bond orbital (NBO), atoms in molecules (AIM), reduced density gradient (RDG) surfaces and energy decomposition analysis (EDA). The result of this research showed that the interaction between methylated nucleobases and ionic liquids is electrostatic in nature and is mainly caused by hydrogen bonds. In order to find out the strength of interaction between ionic liquids and methylated nucleobases, the binding energy (ΔEb) values were also evaluated for the ionic liquid…methylated nucleobase complexes. The result of DFT calculations showed that the interaction strength of methylated nucleobases with ionic liquids follows the order of m-G…IL > m-C…IL > A…IL > m-T…IL.

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Main Subjects

Nashrieh Shimi va Mohandesi Shimi Iran

Articles in Press, Accepted Manuscript
Available Online from 07 September 2020

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