Density functional theory study of the interaction between guanine and catechin

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Author(s)

  • Wanfei Cai
  • Hanying Wu
  • Xiaolan Wang
  • Laicai Li
  • Anmin Tian
  • And 1 others
  • Ningbew Huang

Detail(s)

Original languageEnglish
Pages (from-to)2137-2143
Journal / PublicationChinese Journal of Chemistry
Volume28
Issue number11
Publication statusPublished - Nov 2010

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. The interacting patterns and mechanism of the catechin and guanine have been investigated with the density functional theory B3LYP method. Fourteen stable structures for the catechin-guanine complexes have been found which form two hydrogen bonds at least. Copyright © 2010 SIOC, CAS, Shanghai & WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Research Area(s)

  • AIM, cancer, catechin, density functional theory, guanine, hydrogen bond, NBO

Citation Format(s)

Density functional theory study of the interaction between guanine and catechin. / Cai, Wanfei; Wu, Hanying; Wang, Xiaolan; Li, Laicai; Tian, Anmin; Huang, Ningbew.

In: Chinese Journal of Chemistry, Vol. 28, No. 11, 11.2010, p. 2137-2143.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review