摘要
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-31.5kJ·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.
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.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
2010年第4期1082-1086,共5页
Acta Physico-Chimica Sinica
关键词
分子模拟
端粒
G-四链体DNA
天然产物小分子
电喷雾质谱
Molecular modeling
Telomere
G-quadruplex DNA
Natural product molecule
Electrospray ionization mass spectrometry
