MP2 study on the hydrogen-bonding interaction between 5-fluorocytosine and DNA bases: A,C, G,T |
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| Authors: | Zai Ming Qiu Hui Ping Xi Sui Shuan Zhang Xu Dong Li Da Nian Hou |
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| Institution: | 1.Henan Quality Polytechnic,Pingdingshan,China;2.Institute of Chemistry Henan Academy of Sciences,Zhengzhou,China |
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| Abstract: | The 5-fluorocytosine (5-FC) is a fluorinated cytosine analog that is used as an antifungal agent. In this work, we present the hydrogen-bonding base pairs involving 5-FC 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 decreases in the following order: 5-FC:G > 5-FC:C > 5-FC:A > 5-FC:T. |
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