Encapsulating and decontaminating of sarin by heptakis(2,3,6-tri-O-methyl)-β-cyclodextrin: MD simulations and QM calculations
| Autor: | Fatemeh Mahmoudi, Mehdi Shahraki |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
chemistry.chemical_classification
Sarin Cyclodextrin 010405 organic chemistry Hydrogen bond Process Chemistry and Technology Intermolecular force Biomedical Engineering Energy Engineering and Power Technology 010402 general chemistry 01 natural sciences Industrial and Manufacturing Engineering 0104 chemical sciences symbols.namesake Molecular dynamics chemistry.chemical_compound chemistry Chemistry (miscellaneous) Computational chemistry Materials Chemistry symbols Chemical Engineering (miscellaneous) Molecule van der Waals force Natural bond orbital |
| Zdroj: | Molecular Systems Design & Engineering. 6:643-653 |
| ISSN: | 2058-9689 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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