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Theoretical Investigation on Interaction between Guanine and Luteolin
Lai-cai Li*,Kun-kun Bai,Wan-fei Cai
Author NameAffiliationE-mail
Lai-cai Li* Departement of Chemistry and Material Science, Sichuan Normal University, Chengdu 610066, China lilcmail@163.com 
Kun-kun Bai Departement of Chemistry and Material Science, Sichuan Normal University, Chengdu 610066, China  
Wan-fei Cai Departement of Chemistry and Material Science, Sichuan Normal University, Chengdu 610066, China  
Abstract:
The interacting patterns of the luteolin and guanine have been investigated by using the density functional theory B3LYP method with 6-31+G* basis set. Eighteen stable structures for the luteolin-guanine complexes have been found respectively. The results indicate that the complexes are mainly stabilized by the hydrogen bonding interactions. Meanwhile, both the number and strength of hydrogen bond play important roles in determining the stability of the complexes which can form two or more hydrogen bonds. Theories of atoms in molecules and natural bond orbital have also been utilized to investigate the hydrogen bonds involved in all the systems. The interaction energies of all the complexes which were corrected by basis set superposition error are 6.04-56.94 kJ/mol. The calculation results indicate that there are strong hydrogen bonding interactions in the luteolin-guanine complexes. We compared the interaction between luteolin and four bases of DNA, and found luteolin-thymine was the strongest and luteolin-adenine was the weakest. The interaction between luteolin and DNA bases are all stronger than luteolin-water.
Key words:  Density functional theory, Luteolin, Guanine, Hydrogen bond, Atoms in molecules, Natural bond orbital
FundProject:
木犀草素和鸟嘌呤间相互作用的理论研究
李来才*,白坤坤,蔡皖飞
摘要:
采用密度泛函理论中的B3LYP方法对木犀草素和鸟嘌呤之间的相互作用和机理进行研究,分别找到了十八种木犀草素和鸟嘌呤复合物. 结果表明这些复合物是通过氢键相互作用而稳定存在的. 利用分子中的原子理论(AIM)和自然键轨道理论(NBO)对体系中的氢键进行研究. 通过基组重叠误差校正的复合物间的相互作用能为6.04~56.94 kJ/mol,计算结果表明在木犀草素-鸟嘌呤复合物中有很强的氢键相互作用. 比较了木犀草素和四个DNA碱基间的相互作 用,发现木犀草素-胸腺嘧啶是最强的,木犀草素-腺嘌呤是最弱的.
关键词:  密度泛函理论,木犀草素,鸟嘌呤,氢键,AIM,NBO
DOI:10.1063/1674-0068/26/05/533-540
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