Computational Approach to Unravel the Role of Hydrogen Bonding in the Interaction of NAMI-A with DNA Nucleobases and Nucleotides,The Journal of Physical Chemistry A

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Computational Approach to Unravel the Role of Hydrogen Bonding in the Interaction of NAMI-A with DNA Nucleobases and Nucleotides
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2018-08-16 00:00:00 , DOI: 10.1021/acs.jpca.7b12617
Dharitri Das ₁ , Muntazir S Khan ₁ , Gayatree Barik ₁ , Vidya Avasare ₂ , Sourav Pal ₁

Affiliation

Density functional theory method in combination with a continuum solvation model is used to understand the role of hydrogen bonding in the interactions of tertiary nitrogen centers of guanine and adenine with monoaqua and diaqua NAMI-A. In the case of adenine, the interaction of N3 with monoaqua NAMI-A is preferred over that of N7 and N1 whereas, N7 site is the most preferred site over N3 and N1 in the diaqua ruthenium–adenine interaction. In the monoaqua and diaqua NAMI-A–guanine interactions, the N7 site is the most preferred site over the N3 site. Here, the strength and number of H-bonds play important roles in stabilizing intermediates and transition states involved in the interaction of NAMI-A and purine bases. Atoms in molecules and Becke surface analysis confirm that the interactions between monoaqua and diaqua NAMI-A with the base pairs of GC and AT dinucleotides leads to the structural deformation in the geometry of the base pairs of dinucleotides. The diaqua NAMI-A adducts induce more disruption in the base pairs as compared to monoaqua NAMI-A adducts. which suggests that diaqua NAMI-A could be a better anticancer agent than monoaqua NAMI-A. This study can be extended to envisage the potential applications of computational studies in the development of new drugs and targeted drug delivery systems.

中文翻译：

揭示氢键在NAMI-A与DNA核糖核酸酶和核苷酸相互作用中的作用的计算方法

使用密度泛函理论方法结合连续溶剂化模型来了解氢键在鸟嘌呤和腺嘌呤三元氮中心与一水和二水NAMI-A相互作用中的作用。在腺嘌呤的情况下，N3与单水NAMI-A的相互作用优于N7和N1的相互作用，而在whereas钌-腺嘌呤相互作用中，N7的位点是优于N3和N1的位点。在一水和二水NAMI-A-鸟嘌呤相互作用中，N7位点是N3位点上最优选的位点。在这里，氢键的强度和数量在稳定涉及NAMI-A和嘌呤碱基相互作用的中间体和过渡态中起着重要作用。分子中的原子和Becke表面分析证实，单水和diaqua NAMI-A与GC和AT二核苷酸碱基对之间的相互作用导致二核苷酸碱基对的几何结构变形。与一水胺NAMI-A加合物相比，二水胺NAMI-A加合物在碱基对中诱导更多的破坏。这表明，与单水NAMI-A相比，醋二水NAMI-A可能是更好的抗癌药。这项研究可以扩展到设想计算研究在新药和靶向药物递送系统开发中的潜在应用。这表明，与单水NAMI-A相比，醋二水NAMI-A可能是更好的抗癌药。这项研究可以扩展到设想计算研究在新药和靶向药物递送系统开发中的潜在应用。这表明，与单水NAMI-A相比，醋二水NAMI-A可能是更好的抗癌药。这项研究可以扩展到设想计算研究在新药和靶向药物递送系统开发中的潜在应用。

更新日期：2018-08-16

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