摘要
本文采用密度泛函理论的M05方法,在6-311+G**基组水平上对建模的儿茶素-脱氧腺苷复合物进行几何结构的优化,得到了13个稳定的儿茶素-脱氧腺苷复合物.应用了自然键轨道(NBO)理论和分子中的原子理论(AIM)进行研究,氢键临界点电荷密度,拉普拉斯值,糖基扭转角!,假扭转角P等数据进行辅助研究,对这13种复合物中氢键的特征与性质进行了分析,还考虑了溶剂化效应对儿茶素与脱氧腺苷相互作用的影响.计算结果表明氢键对于复合物的稳定性起着非常重要的作用,而氢键的类型以及键级的大小共同影响着复合物的稳定性.所有的复合物进行基组重叠误差(BSSE)校正,相互作用能主要来自氢键贡献.通过计算结果分析比较,进而在理论上为儿茶素类药物的设计、修饰﹑合成和筛选提供有价值的信息.
Density functional theory M05 method with 6-311G**basis set has been used to optimize the geometries of the catechin-deoxyadenosine complexes.Thirteen stable structures for the complexes have been found.Theories of atoms in molecules(AIM) and natural bond orbital(NBO) have been adopted in the theoretical study.Some data about hydrogen bonding key critical point charge density,Laplace’s value,Glycosyl torsion angle !and phase angle of pseudortation P have been used for secondary research to analyze the characteristics and properties of hydrogen bonds in the complexes considering the solvation effect of catechins and deoxyadenosine interaction effects.The results show that hydrogen bonds play a very important role in the stability of the complexes,and the type of hydrogen bonds and the bond order affect the stability of the complexes.The interaction energies which mainly come from the contribution of hydrogen bond in all the complexes are corrected by basis set superposition error(BSSE).Through analysis and comparison of the results,we can theoretically provide valuable information for the design,modification,synthesis and screening of catechin drugs.
作者
郑妍
陈晓
刘柳斜
李来才
ZHENG Yan;CHEN Xiao;LIU Liu-Xie;LI Lai-Cai(College of Chemistry and Materials Science,Sichuan Normal University,Chengdu 610066,China)
出处
《原子与分子物理学报》
CAS
北大核心
2018年第6期891-896,共6页
Journal of Atomic and Molecular Physics
基金
四川省教育厅一般项目(13ZB0161)
关键词
儿茶素
脱氧腺苷
氢键
密度泛函理论
Catechin
Deoxyadenosine
Hydrogen bonding
Density functional theory
作者简介
郑妍(1976—),女,博士,副教授,主要从事分子间弱相互作用的研究.E-mail:zhengyanchem@163.com;通讯作者:李来才.E-mail:lilcmail@163.com.
