Journal of Molecular Liquids, ( ISI ), Volume (272), No (1), Year (2018-10) , Pages (963-972)

Title : ( A Joint MD/QM Study on the Possibility of Alkaloids Detection by Cucurbiturils and Graphene oxide-cucurbituril Composites )

Authors: Aliyeh Mehranfar , Mohammad Izadyar , Amir Nasser Shamkhali ,

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Abstract

In the present study, molecular dynamics (MD) simulations and density functional theory (DFT) were applied to monitor the sensing procedure of some alkaloid molecules by cucurbit[n]urils (CB[n]s, [n] is the number of glycoluril unit). The stability of alkaloid molecules inside the CB[n] complexes, which are shown as alkaloid@CB[n], were investigated after 50 nanosecond MD simulations. An acceptable selectivity for thebaine in the presence of CB[8] and CB[10] was confirmed in water and methanol, respectively. DFT calculations confirmed the dispersion interaction as an effective driving force for the alkaloid encapsulation inside CB[n]s. Different analyses of natural bond orbital, quantum theory of atoms in molecules and density of states were applied to have an insight into the electronic processes during the alkaloid@CB[n] complex formation and feasibility of alkaloid sensing. Finally, to determine the role of graphene oxide (GO) in the designing of the new chemo-sensors, a CB[n]/GO composite was proposed and simulated by MD method. On the basis of the theoretical results, graphene oxide improves the encapsulation ability of CB[n]s toward the studied alkaloids, especially CB[10]/GO against Codeine.

Keywords

, Cucurbituril, Graphene Oxide, Morphine, Codeine, Thebaine Molecular dynamics, Sensor
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@article{paperid:1070771,
author = {Mehranfar, Aliyeh and Izadyar, Mohammad and Amir Nasser Shamkhali},
title = {A Joint MD/QM Study on the Possibility of Alkaloids Detection by Cucurbiturils and Graphene oxide-cucurbituril Composites},
journal = {Journal of Molecular Liquids},
year = {2018},
volume = {272},
number = {1},
month = {October},
issn = {0167-7322},
pages = {963--972},
numpages = {9},
keywords = {Cucurbituril; Graphene Oxide; Morphine; Codeine; Thebaine Molecular dynamics; Sensor},
}

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%0 Journal Article
%T A Joint MD/QM Study on the Possibility of Alkaloids Detection by Cucurbiturils and Graphene oxide-cucurbituril Composites
%A Mehranfar, Aliyeh
%A Izadyar, Mohammad
%A Amir Nasser Shamkhali
%J Journal of Molecular Liquids
%@ 0167-7322
%D 2018

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