Folding Dynamics of 3,4,3-LI(1,2-HOPO) in Its Free and Bound State with U4+ Implicated by MD Simulations

doi:10.3390/molecules27238151

IHEP OpenIR > 东莞研究部

	Folding Dynamics of 3,4,3-LI(1,2-HOPO) in Its Free and Bound State with U4+ Implicated by MD Simulations
	Wang, Q; Liu, ZY; Song, YF; Wang, DQ
	2022
发表期刊	MOLECULES (IF:2.861[JCR-2016],2.988[5-Year])
EISSN	1420-3049
卷号	27 期号:23 页码:8151
条目编号	IHEP00035346
文章类型	Article
摘要	The octadentate hydroxypyridonate ligand 3,4,3-LI(1,2-HOPO) (t-HOPO) shows strong binding affinity with actinide cations and is considered as a promising decorporation agent used to eliminate in vivo actinides, while its dynamics in its unbound and bound states in the condensed phase remain unclear. In this work, by means of MD simulations, the folding dynamics of intact t-HOPO in its neutral (t-HOPO0) and in its deprotonated state (t-HOPO4-) were studied. The results indicated that the deprotonation of t-HOPO in the aqueous phase significantly narrowed the accessible conformational space under the simulated conditions, and it was prepared in a conformation that could conveniently clamp the cations. The simulation of U-IV-t-HOPO showed that the tetravalent uranium ion was deca-coordinated with eight ligating O atoms from the t-HOPO4- ligand, and two from aqua ligands. The strong electrostatic interaction between the U4+ ion and t-HOPO4- further diminished the flexibility of t-HOPO4- and confined it in a limited conformational space. The strong interaction between the U4+ ion and t-HOPO4- was also implicated in the shortened residence time of water molecules.
关键词	3 4 3-LI(1 2-HOPO) molecular dynamics decorporation actinides tetravalent uranium ion
DOI	10.3390/molecules27238151
语种	英语
WOS记录号	WOS:000897258100001
引用统计	正在获取...
文献类型	期刊论文
条目标识符	https://ir.ihep.ac.cn/handle/311005/299873
专题	东莞研究部多学科研究中心
作者单位	中国科学院高能物理研究所
第一作者单位	中国科学院高能物理研究所
推荐引用方式 GB/T 7714	Wang, Q,Liu, ZY,Song, YF,et al. Folding Dynamics of 3,4,3-LI(1,2-HOPO) in Its Free and Bound State with U4+ Implicated by MD Simulations[J]. MOLECULES,2022,27(23):8151.
APA	Wang, Q,Liu, ZY,Song, YF,&Wang, DQ.(2022).Folding Dynamics of 3,4,3-LI(1,2-HOPO) in Its Free and Bound State with U4+ Implicated by MD Simulations.MOLECULES,27(23),8151.
MLA	Wang, Q,et al."Folding Dynamics of 3,4,3-LI(1,2-HOPO) in Its Free and Bound State with U4+ Implicated by MD Simulations".MOLECULES 27.23(2022):8151.