金属阳离子对膝沟藻毒素适配体(GO18-T-d)G四联体结构的影响

The Effect of Metal Cations on the G-quadruplex Structure of Gonyautoxin Aptamer(GO18-T-d)

利用圆二色谱技术解析G四联体拓扑结构类型,构建适配体的三维全原子模型,并对适配体GO18-T-d的恒温与升温分子进行动力学模拟,对G四联体在模拟过程中的RMSD波动以及形成G四联体结构的Hoosgteen氢键数目变化进行分析。结果显示,3种离子对适配体GO18-T-d的G四联体结构稳定性贡献度为K+>Na+>Mg2+,与圆二色色谱实验结果一致,这一发现对于稳定G四联体结构提供了一定的理论指导。

In this study,the topological structure of G quadruple was analyzed by circular dichroism,and then a three-dimensional all atom model of aptamer was constructed.The molecular dynamics simulation of constant temperature and rising temperature of aptamer Go18-T-d was carried out.The RMSD fluctuation and the number of hoosgteen hydrogen bonds forming the g-quadruple structure were analyzed.The results showed that the contribution of the three ions to the stability of the G-quadruplex structure of aptamer GO18-T-d is K+>Na+>Mg2+,which is consistent with the experimental results of circular dichroism.This discovery provides a theoretical guidance for the stability of G-quadruplex structure.