Folding Dynamics of 3,4,3-LI(1,2-HOPO) in Its Free and Bound State with U4+ Implicated by MD Simulations
文献类型：期刊论文
| 作者 | Wang, Q ; Liu, ZY; Song, YF; Wang, DQ
|
| 刊名 | MOLECULES
 |
| 出版日期 | 2022 |
| 卷号 | 27期号:23页码:8151 |
| 关键词 | 3 4 3-LI(1 2-HOPO) molecular dynamics decorporation actinides tetravalent uranium ion |
| DOI | 10.3390/molecules27238151 |
| 文献子类 | Article |
| 英文摘要 | 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. |
| 电子版国际标准刊号 | 1420-3049 |
| 语种 | 英语 |
| WOS记录号 | WOS:000897258100001 |
| 源URL | [http://ir.ihep.ac.cn/handle/311005/299873]  |
| 专题 | 高能物理研究所_东莞分部 高能物理研究所_多学科研究中心 |
| 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. |
入库方式： OAI收割
来源：高能物理研究所
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