木犀草素与腺嘌呤相互作用的理论研究

摘要

本文采用密度泛函理论中的B3LYP方法,在6-31+G*基组水平上对木犀草素—腺嘌呤复合物进行结构优化和振动频率分析,得到了16种稳定的木犀草素—腺嘌呤复合物.应用分子中的原子理论(AIM)分析、自然键轨道(NBO)理论分析得到复合物氢键性质和特征.通过基组重叠误差(BSSE)校正后的相互作用能、成键临界点电荷密度、二阶稳定化能综合分析,得出三氢键复合物C-11结构是最稳定的.综合比较DNA的四个碱基与木犀草素间的相互作用,木犀草素与胸腺嘧啶的相互作用最强,木犀草素-腺嘌呤相互作用最弱,DNA的四个碱基与木犀草素间的相互作用能均比木犀草素与水间相互作用能大,这说明木犀草素作为抗癌药物能有效的发挥作用.%Density function B3LYP method has been used to optimize the geometries of the luteolin-ade-nine complexes at 6-31+G* basis. The vibrational frequencies have been studied at the same level to analyze these sixteen complexes. respectively. 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 interaction energies of all the complexes corrected by basis set superposition error(BSSE). By the analysis of complexes interaction energy, charge density, second-order interaction energies E(2), The C-11 is the most stable. We compared the interaction between luteolin and four bases of DNA, luteolin-thymine is the strongest and luteolin-adenine is the weakest. The interaction between luteolin and DNA bases are all stronger than luteolin-water, this shows luteolin as an anti-cancer drugs can effectively play a role.