Enhanced Rigidity Changes Ultraviolet Absorption: Effect of a Merocyanine Binder on G-Quadruplex Photophysics,The Journal of Physical Chemistry Letters

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Enhanced Rigidity Changes Ultraviolet Absorption: Effect of a Merocyanine Binder on G-Quadruplex Photophysics
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2020-11-18 , DOI: 10.1021/acs.jpclett.0c03070
Davide Avagliano ₁ , Sara Tkaczyk ₁ , Pedro A Sánchez-Murcia ₁ , Leticia González _{1,

2}

Affiliation

The urge to discover selective fluorescent binders to G-quadruplexes (G4s) for rapid diagnosis must be linked to understand the effect that those have on the DNA photophysics. Herein, we report on the electronic excited states of a bound merocyanine dye to c-Myc G4 using extensive multiscale quantum mechanics/molecular mechanics calculations. We find that the absorption spectra of c-Myc G4, both without and with the intercalated dye, are mainly composed of exciton states and mixed local/charge-transfer states. The presence of merocyanine hardly affects the energy range of the guanine absorption or the number of guanines excited. However, it triggers a substantial amount (16%) of detrimental pure charge-transfer states involving oxidized guanines. We identify the rigidity introduced by the probe in G4, reducing the overlap among guanines, as the one responsible for the changes in the exciton and charge-transfer states, ultimately leading to a redshift of the absorption maximum.

中文翻译：

增强的刚性改变了紫外线吸收：部花青粘合剂对 G-四联体光物理学的影响

发现 G-四链体 (G4) 选择性荧光结合剂以进行快速诊断的冲动必须与了解它们对 DNA 光物理学的影响联系起来。在此，我们使用广泛的多尺度量子力学/分子力学计算报告了与 c-Myc G4 结合的部花青染料的电子激发态。我们发现 c-Myc G4 的吸收光谱，无论有没有插入染料，都主要由激子态和混合局部/电荷转移态组成。部花青的存在几乎不影响鸟嘌呤吸收的能量范围或激发的鸟嘌呤的数量。然而，它会引发大量 (16%) 涉及氧化鸟嘌呤的有害纯电荷转移态。我们确定了 G4 中探针引入的刚性，减少了鸟嘌呤之间的重叠，这是引起激子和电荷转移状态变化的原因，最终导致吸收最大值红移。

更新日期：2020-12-03

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