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

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Shakourian Fard Mehdi; Ghenaatian Hamid Reza; Golmohammadi Morteza

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Journal Paper

Paper Information

Journal: Nashrieh Shimi va Mohandesi Shimi Iran Year:2022 | Volume:411 | Issue:2 Page(s): 247-271

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Information Journal Paper

Title

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

Author(s)

Shakourian Fard Mehdi | Ghenaatian Hamid Reza | Golmohammadi Morteza | Issue Writer Certificate

Keywords

Atoms in molecules theory

Hydrogen bonding Ionic liquid

Density functional theory

Methylated nucleobase

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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