Citation: HE Xiang-Wei, LONG Hai-Tao, YUAN Gu, Xu Xiao-Jie, ZHOU Ya-Wei. Investigation of Interaction of Small Natural Product Molecules and Human Telomeric G-Quadruplex and Thermal Stabilities of the Complexes by Electrospray Ionization Mass Spectrometry[J]. Acta Physico-Chimica Sinica, 2010, 26(04): 1082-1086. doi: 10.3866/PKU.WHXB20100416
电喷雾质谱法研究天然产物小分子识别人类端粒G-四链体及复合物的热稳定性
利用电喷雾质谱(ESI-MS)研究了12种天然产物小分子与人类端粒G-四链体结构的非共价相互作用和识别功能, 比较了不同小分子与人类端粒G-四链体的结合强弱, 发现了一种新的识别小分子——防己诺林碱对人类端粒G-四链体有很好的结合. 通过质谱升温实验比较了小分子结合对G-四链体热稳定性的影响, 防己诺林碱的结合使G-四链体的离子的解离温度(T1/2)上升到200 ℃. 利用分子模拟对G-四链体DNA与小分子结合的模式以及稳定性进行了探讨, 给出了防己诺林碱可能的结合位点和结合模式, Autodock计算出来的结合能约为-31.5 kJ·mol-1. 同原来的平面型分子不同, 防己诺林碱是一类新型结构的分子, 为设计合成新型G-四链体识别分子提供了新的结构模型.
English
Investigation of Interaction of Small Natural Product Molecules and Human Telomeric G-Quadruplex and Thermal Stabilities of the Complexes by Electrospray Ionization Mass Spectrometry
Electrospray ionization mass spectrometry (ESI-MS) was used to investigate the non-covalent interaction of human telomeric G-quadruplex (G4) DNA with 12 natural product molecules. We found that Fangchinoline, a new ligand of the human telomeric G-quadruplex, had the highest binding affinity among these molecules. The stabilities of the G-quadruplex and the complexes of the G-quadruplex with small molecules were investigated using a mass spectrometry heating experiment. By Fangchinoline binding, the dissociation temperature (T1/2) value of the complex of G-quadruplex with the ligand increased to 200 ℃. We studied the binding mode and stability of the G-quadruplex with the small molecules using Autodock. Possible binding sites were found and the binding energy was about -31.5 kJ·mol -1. Unlike the typical binding molecules with a planar structure, Fangchinoline is a new kind of G-quadruplex ligand and it gives us a different insight for the design of new G-quadruplex ligands.
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