Non-Covalent Interactions: Complexes of Guanidinium with DNA and RNA Nucleobases
Non-Covalent Interactions: Complexes of Guanidinium with DNA and RNA Nucleobases
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DOI：
10.1021/jp407339v
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发表时间：
2013-10-03
影响因子：
3.3
通讯作者：
Rozas, Isabel
中科院分区：
文献类型：
--
作者：
Blanco, Fernando;Kelly, Brendan;Rozas, Isabel
考虑到胍基衍生物是良好的DNA小沟结合剂，我们从理论上研究，使用可极化连续模型模拟水溶剂化，生物相关的胍阳离子和DNA和RNA的核碱基（腺嘌呤，鸟嘌呤，胞嘧啶，胸腺嘧啶和尿嘧啶）形成的复合物。通过氢键和阳离子-π相互作用在这些复合物内建立的相互作用已经通过分子中的原子和自然键轨道方法进行了分析。此外，电子密度差的地图已被制作，以了解阳离子π如果配合物。最后，NICS和三维NICS图的阳离子π如果配合物进行了研究，以了解胍阳离子上的核碱基的芳香性的效果。
Considering that guanidine-based derivatives are good DNA minor groove binders, we have theoretically studied, using the Polarizable Continuum model mimicking water solvation, the complexes formed by the biologically relevant guanidinium cation and the DNA and RNA nucleobases (adenine, guanine, cytosine, thymine, and uracil). The interactions established within these complexes both by hydrogen bonds and by cation-pi interactions have been analyzed by means of the Atoms in Molecules and Natural Bond Orbital approaches. Moreover, maps of electron density difference have been produced to understand the cation-pi if complexes. Finally, the NICS and three-dimensional NICS maps of the cation-pi if complexes have been studied to understand the effect of the guanidinium cation on the aromaticity of the nucleobases.