Density Functional Theory Study of the Interaction between Guanine and Catechin |
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Authors: | Wanfei Cai Hanying Wu Xiaolan Wang Prof Dr Laicai Li Anmin Tian Ningbew Huang |
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Institution: | 1. Departement of Chemistry and Material Science, Sichuan Normal University, Chengdu, Sichuan 610066, China;2. Departement of Chemistry, Sichuan University, Chengdu, Sichuan 610064, China;3. Departement of Biology and Chemistry, City University of Hong Kong, Kowloon, Hong Kong, China |
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Abstract: | The interacting patterns and mechanism of the catechin and guanine have been investigated with the density functional theory B3LYP method by 6‐31G* basis set. Fourteen stable structures for the catechin‐guanine complexes have been found which form two hydrogen bonds at least. The results indicate that the complexes are mainly stabilized by the hydrogen bonding interactions. At the same time, the number and strength of hydrogen bond play a co‐determinant parts in the stability of the complexes which can form two or more hydrogen bonds. Theories of atoms in molecules (AIM) and natural bond orbital (NBO) have been adopted to investigate the hydrogen bonds involved in all systems. The interaction energies of all complexes have been corrected for basis set superposition error (BSSE), ranging from ?38.86 to ?14.56 kJ/mol. The results showed that the hydrogen bonding contributes to the interaction energies dominantly. The corresponding bonds stretching motions in all complexes are red‐shifted relative to that of the monomer, which is in agreement with experimental results. |
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Keywords: | density functional theory guanine hydrogen bond catechin AIM NBO cancer |
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