SARS-CoV-2 基因组中 RNA 鸟嘌呤四链体的结构与动力学。新兴病毒的原始策略。
Structure and Dynamics of RNA Guanine Quadruplexes in SARS-CoV-2 Genome. Original Strategies against Emerging Viruses.
机构信息
Department of Biological, Chemical and Pharmaceutical Sciences, University of Palermo, via delle Scienze, 90126 Palermo, Italy.
Université de Lorraine and CNRS, UMR 7019 LPCT, F-54000 Nancy, France.
出版信息
J Phys Chem Lett. 2021 Oct 28;12(42):10277-10283. doi: 10.1021/acs.jpclett.1c03071. Epub 2021 Oct 15.
Guanine quadruplex (G4) structures in the viral genome have a key role in modulating viruses' biological activity. While several DNA G4 structures have been experimentally resolved, RNA G4s are definitely less explored. We report the first calculated G4 structure of the RG-1 RNA sequence of SARS-CoV-2 genome, obtained by using a multiscale approach combining quantum and classical molecular modeling and corroborated by the excellent agreement between the corresponding calculated and experimental circular dichroism spectra. We prove the stability of the RG-1 G4 arrangement as well as its interaction with G4 ligands potentially inhibiting viral protein translation.
病毒基因组中的鸟嘌呤四链体（G4）结构在调节病毒的生物活性方面起着关键作用。虽然已经实验解析了几种 DNA G4 结构，但 RNA G4 结构的研究肯定较少。我们报告了使用结合量子和经典分子建模的多尺度方法获得的 SARS-CoV-2 基因组 RG-1 RNA 序列的第一个计算 G4 结构，并通过相应的计算和实验圆二色光谱之间的优异一致性得到了证实。我们证明了 RG-1 G4 排列的稳定性以及与可能抑制病毒蛋白翻译的 G4 配体的相互作用。
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