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MP2 study on the hydrogen-bonding interaction between 5-fluorouracil and DNA bases: A,C,G,T

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Abstract

The 5-fluorouracil is a pyrimidine analog effective in the treatment of cancer. In this work, we present the hydrogen-bonding base pairs involving 5-FU bound to the four bases in DNA: adenine, cytosine, guanine, and thymine. 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: 5-FU:A > 5-FU:G > 5-FU:T > 5-FU:C.

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Acknowledgments

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 & Hui Ping Xi

  2. Bengbu College, Bengbu, 233000, China

    Gai Ling Wang

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

    DaNian Hou

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  1. Zai Ming Qiu
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  2. Gai Ling Wang
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  3. Hua Li Wang
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  4. Hui Ping Xi
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  5. DaNian Hou
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Correspondence to Zai Ming Qiu.

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Qiu, Z.M., Wang, G.L., Wang, H.L. et al. MP2 study on the hydrogen-bonding interaction between 5-fluorouracil and DNA bases: A,C,G,T. Struct Chem 25, 1465–1474 (2014). https://doi.org/10.1007/s11224-014-0427-1

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