Encapsulating and decontaminating of sarin by heptakis(2,3,6-tri-O-methyl)-β-cyclodextrin: MD simulations and QM calculations-Reference-Cited by-同舟云学术

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

Published:2021 Issue:8 Volume:6 Page:643-653
ISSN:2058-9689
Container-title:Molecular Systems Design & Engineering
language:en
Short-container-title:Mol. Syst. Des. Eng.

Author:

Mahmoudi Fatemeh¹²³⁴⁵,Shahraki Mehdi¹²³⁴⁵^ORCID

Affiliation:

1. Department of Chemistry

2. Faculty of Science

3. University of Sistan and Baluchestan

4. Zahedan

5. Iran

Abstract

We described a host–guest complex model of methylated β-CD for an theoretical evaluation and simulation to investigate the role of the structure of methylated β-CD in trapping and forming a stable complex, which also facilitates hydrolysis.

Funder

University of Sistan and Baluchestan

Publisher

Royal Society of Chemistry (RSC)

Subject

Materials Chemistry,Industrial and Manufacturing Engineering,Process Chemistry and Technology,Energy Engineering and Power Technology,Biomedical Engineering,Chemical Engineering (miscellaneous),Chemistry (miscellaneous)

Link

http://pubs.rsc.org/en/content/articlepdf/2021/ME/D0ME00173B

Reference56 articles.

1. U.N. Taps Special Labs to Investigate Syrian Attack

2. Screening for Improved Nerve Agent Simulants and Insights into Organophosphate Hydrolysis Reactions from DFT and QSAR Modeling

3. Catalytic detoxification

4. Decontamination of chemical warfare agents

5. Nanocrystalline zinc oxide for the decontamination of sarin

Cited by 4 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Enantioselective Recognition of Chiral Α-Phenylethanol by Β-Cyclodextrin and Characterization of its Inclusion Behaviour based on 2D ROESY;Current Pharmaceutical Analysis;2024-02

2. Computational study of inclusion complexes of V-type nerve agents (VE, VG, VM, VR and VX) with β-cyclodextrin;Journal of Biomolecular Structure and Dynamics;2023-05-05

3. Effect of temperature on the structure and drug-release behaviour of inclusion complex of β-cyclodextrin with cyclophosphamide: a molecular dynamics study;Soft Matter;2023

4. How areN-methylcarbamates encapsulated by β-cyclodextrin: insight into the binding mechanism;Physical Chemistry Chemical Physics;2023