Encapsulating and decontaminating of sarin by heptakis(2,3,6-tri-O-methyl)-β-cyclodextrin: MD simulations and QM calculations,Molecular Systems Design & Engineering

当前位置： X-MOL 学术 › Mol. Syst. Des. Eng. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

Encapsulating and decontaminating of sarin by heptakis(2,3,6-tri-O-methyl)-β-cyclodextrin: MD simulations and QM calculations
Molecular Systems Design & Engineering ( IF 3.2 ) Pub Date : 2021-06-09 , DOI: 10.1039/d0me00173b
Fatemeh Mahmoudi _{1,

2,

3,

4,

5} , Mehdi Shahraki _{1,

2,

3,

4,

5}

Affiliation

Chemical warfare agents (CWAs) such as sarin are still available and their toxicity is a real danger. This study aims at investigating the ability of heptakis(2,3,6-tri-O-methyl)-β-cyclodextrin (M-β-CD) to trap and decontaminate sarin by a host–guest inclusion complex. The binding mechanism of the interactions between sarin and M-β-CD was described by a quantum mechanical (QM) framework combined with methods such as QTAIM, NBO, and also molecular electrostatic potential (MESP). Furthermore, molecular dynamics (MD) simulations were conducted to determine the dynamical behavior, molecular structure, and binding affinities of the inclusion complex. A special procedure for encapsulating sarin into the M-β-CD cavity was employed, which includes three stages: annealing, equilibrium, and production. It was shown how the interactions of glycosidic oxygens of the M-β-CD with phosphorus can help to liberate fluorine and hydrolyze sarin. Also, the dynamic and structural parameters revealed that intermolecular hydrogen bonds and van der Waals interactions effectively ensured the penetration and surrounding of sarin into the cavity by the host molecule. This study shows considerable potential for future use to design β-CD derivatives that are able to trap and degrade CWAs.

中文翻译：

用七（2,3,6-三-O-甲基）-β-环糊精封装和净化沙林：MD 模拟和 QM 计算

沙林等化学战剂 (CWA) 仍然可用，它们的毒性是真正的危险。本研究旨在探讨heptakis(2,3,6-tri- O-甲基）-β-环糊精（M-β-CD）通过主客体包合物捕获和净化沙林。沙林和 M-β-CD 相互作用的结合机制由量子力学 (QM) 框架结合 QTAIM、NBO 和分子静电势 (MESP) 等方法描述。此外，还进行了分子动力学 (MD) 模拟，以确定包合物的动力学行为、分子结构和结合亲和力。采用一种特殊的方法将沙林封装到 M-β-CD 腔中，包括三个阶段：退火、平衡和生产。显示了 M-β-CD 的糖苷氧与磷的相互作用如何有助于释放氟和水解沙林。还，动力学和结构参数表明，分子间氢键和范德华相互作用有效地保证了宿主分子对沙林的渗透和包围。这项研究显示了未来用于设计能够捕获和降解 CWA 的 β-CD 衍生物的巨大潜力。

更新日期：2021-07-01

点击分享查看原文

点击收藏

阅读更多本刊最新论文