对配体诱导的 RNA G-四链体展开的机制洞察,Journal of the American Chemical Society

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对配体诱导的 RNA G-四链体展开的机制洞察
Journal of the American Chemical Society ( IF 14.4 ) Pub Date : 2022-01-06 , DOI: 10.1021/jacs.1c11248
Susanta Haldar _{1,

2} , Yashu Zhang _{3,

4} , Ying Xia ₅ , Barira Islam ₆ , Sisi Liu ₇ , Francesco L Gervasio _{8,

9,

10} , Adrian J Mulholland ₁ , Zoë A E Waller ₅ , Dengguo Wei _{3,

11,

12,

13} , Shozeb Haider _{5,

14}

Affiliation

School of Chemistry, University of Bristol, Bristol, BS8 1TS, U.K.
D.E. Shaw India Private Ltd., Hyderabad, Telangana 500096, India.
State Key Laboratory of Agricultural Microbiology, College of Vetrinary Medicine, Huazhong Agricultural University, Wuhan 430070, China.
College of Plant Science and Technology, Huazhong Agricultural University, Wuhan 430070, China.
UCL School of Pharmacy, University College London, London, WC1N 1AX, U.K.
Department of Pharmacy, School of Applied Sciences, University of Huddersfield, Huddersfield, HD1 3DH, U.K.
College of Science, Huazhong Agricultural University, Wuhan 430070, China.
Department of Chemistry, University College London, London, WC1H 0AJ, U.K.
Pharmaceutical Sciences, University of Geneva, Geneva CH-1211, Switzerland.
Institute of Pharmaceutical Sciences of Western Switzerland (ISPSO), Geneva CH-1211, Switzerland.
National Reference Laboratory of Veterinary Drug Residues and MAO Key Laboratory for Detection of Veterinary Drug Residues, Huazhong Agricultural University, Wuhan 430070, China.
Hubei Hongshan Laboratory, Huazhong Agricultural University, Wuhan 430070, China.
Interdisciplinary Sciences Institute, Huazhong Agricultural University, Wuhan 430070, China.
UCL Centre for Advanced Research Computing, University College London, London, WC1H 9RN, U.K.

阳离子卟啉 TMPyP4 是一种成熟的 DNA G-四链体 (G4) 结合配体，可以通过多种结合模式稳定不同的拓扑结构。然而，TMPyP4 对 RNA G4 结构既有稳定作用也有不稳定作用。介导 RNA G4 展开的结构机制仍然未知。在这里，我们报告了 TMPyP4 诱导的 RNA G4 展开机制，该机制由 well-tempered metadynamics (WT-MetaD) 研究并支持生物物理学实验。模拟通过凹槽绑定和顶面绑定构象预测了 TMPyP4 相互作用的两种状态机制。TMPyP4 堆积在顶部四分体上的动力学破坏了鸟嘌呤碱基之间的 Hoogsteen H 键，导致 TMPyP4 从顶部到底部 G-四分体的连续插入。

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更新日期：2022-01-19

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