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Density functional theory study on the interaction of catechin and cytosine |
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| Authors: | CAI WanFei MAO Shuang ZHANG Shu CAO Fei ZHANG Hong LI LaiCai & TIAN AnMin |
| Institution: | CAI WanFei1,MAO Shuang1,ZHANG Shu1,CAO Fei1,ZHANG Hong2,LI LaiCai1* & TIAN AnMin3 1Department of Chemistry and Material Science,Sichuan Normal University,Chengdu 610066,China 2College of Life Science,Chengdu 610100,China 3Department of Chemistry,Sichuan University,Chengdu 610064,China |
| Abstract: | The interacting patterns and mechanism of the catechin and cytosine have been investigated using the density functional theory B3LYP method with 6-31+G* basis set.Eleven stable structures of the catechin-cytosine complexes have been found respectively.The results indicate that the complexes are mainly stabilized by the hydrogen bonding interactions.Theories of atoms in molecules(AIM) and natural bond orbital(NBO) have been utilized to investigate the hydrogen bonds involved in all the systems.The interactio... |
| Keywords: | catechin cytosine DNA bases density functional theory hydrogen bond |
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