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MP2 study on the hydrogen-bonding interaction between O 4-methylthymine and DNA bases: A, C, G, and T

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Abstract

The O 4-methylthymine (m4T) is a nucleobase lesion induced by the action of ionizing radiation on thymine residue in DNA. In this study, we present the hydrogen-bonding base pairs involving m4T bound to the four bases in DNA: adenine (A), cytosine (C), guanine (G), and thymine (T). Full geometry optimizations have been performed for the studied complexes by MP2 method. The interaction energies were corrected for the basis-set superposition error, using the full Boys–Bernardi counterpoise correction scheme. Hydrogen-bonding patterns of these base pairs were characterized using NBO analysis and AIM analysis. According to the calculated binding energies and structural parameters, the stability of the base pairs decrease in the following order: m4T:G > m4T:A > m4T:C > m4T:T.

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Acknowledgments

This study was supported by the Science and Technology Development Project of Pingdingshan (2012064).

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Authors and Affiliations

  1. Henan Quality Polytechnic, Pingdingshan, 467000, China

    Zai Ming Qiu, Hua Li Wang & Yan Zhao Liu

  2. Institute of Chemistry, Henan Academy of Sciences, Zhengzhou, 450000, China

    Da Nian Hou

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  1. Zai Ming Qiu
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  2. Hua Li Wang
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  3. Yan Zhao Liu
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  4. Da Nian Hou
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Correspondence to Zai Ming Qiu.

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Qiu, Z.M., Wang, H.L., Liu, Y.Z. et al. MP2 study on the hydrogen-bonding interaction between O 4-methylthymine and DNA bases: A, C, G, and T. Struct Chem 25, 767–774 (2014). https://doi.org/10.1007/s11224-013-0335-9

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