Solvent Effects on the Reduction of Hydrogen Peroxide in the presence of Glutathione Peroxidase Mimic, Molecular Approach
نویسنده:
, , , , ,سال
: 2019
چکیده: The mechanism of reduction of the hydrogen peroxide by glutathione peroxidase mimic (GPx) were
investigated by density functional theory (DFT) method at the M06-2X/6-31+G(d,p) level of theory. Thermodynamic and kinetic characteristics of the oxygen transfer from hydrogen peroxide molecule to selenium center in the GPx mimic were calculated for the related processes. Reduction
reaction of H2O2 in the presence of GPx mimic was examined in different solvents, such as water, dimethyl sulfoxide (DMSO), methanol and chloroform. Based on the obtained results, the activation Gibbs energies of the reduction of H2O2 by GPx mimic in these solvents are 31.63 , 31.69 , 31.76 and 31.77 kcal.mol-1, respectively. Also, the rate constants (k) of the hydrogen peroxide reduction in the
presence of GPx mimic were calculated using the conventional transition state theory (TST), which are
6.47×106 , 6.45×106 , 6.44×106 and 6.41×106 s-1 , respectively. Finally, the GPx mimic due to structural stability and best performance in various solvents as a candidate, has widespread applications in the fields of green chemistry, medicine and food industry.
investigated by density functional theory (DFT) method at the M06-2X/6-31+G(d,p) level of theory. Thermodynamic and kinetic characteristics of the oxygen transfer from hydrogen peroxide molecule to selenium center in the GPx mimic were calculated for the related processes. Reduction
reaction of H2O2 in the presence of GPx mimic was examined in different solvents, such as water, dimethyl sulfoxide (DMSO), methanol and chloroform. Based on the obtained results, the activation Gibbs energies of the reduction of H2O2 by GPx mimic in these solvents are 31.63 , 31.69 , 31.76 and 31.77 kcal.mol-1, respectively. Also, the rate constants (k) of the hydrogen peroxide reduction in the
presence of GPx mimic were calculated using the conventional transition state theory (TST), which are
6.47×106 , 6.45×106 , 6.44×106 and 6.41×106 s-1 , respectively. Finally, the GPx mimic due to structural stability and best performance in various solvents as a candidate, has widespread applications in the fields of green chemistry, medicine and food industry.
کلیدواژه(گان): Density functional theory,GPx mimic,Hydrogen peroxide,Thermodynamic and the kinetic parameters,Solvent effect
کالکشن
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آمار بازدید
Solvent Effects on the Reduction of Hydrogen Peroxide in the presence of Glutathione Peroxidase Mimic, Molecular Approach
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contributor author | محمد تشکری کریم زاده | en |
contributor author | محمد ایزدیار | en |
contributor author | رامش خیرابادی | en |
contributor author | mohamad tashakori karimzadeh | fa |
contributor author | Mohammad Izadyar | fa |
contributor author | Ramesh Kheirabadi | fa |
date accessioned | 2020-06-06T14:31:12Z | |
date available | 2020-06-06T14:31:12Z | |
date copyright | 8/20/2019 | |
date issued | 2019 | |
identifier uri | http://libsearch.um.ac.ir:80/fum/handle/fum/3400197 | |
description abstract | The mechanism of reduction of the hydrogen peroxide by glutathione peroxidase mimic (GPx) were investigated by density functional theory (DFT) method at the M06-2X/6-31+G(d,p) level of theory. Thermodynamic and kinetic characteristics of the oxygen transfer from hydrogen peroxide molecule to selenium center in the GPx mimic were calculated for the related processes. Reduction reaction of H2O2 in the presence of GPx mimic was examined in different solvents, such as water, dimethyl sulfoxide (DMSO), methanol and chloroform. Based on the obtained results, the activation Gibbs energies of the reduction of H2O2 by GPx mimic in these solvents are 31.63 , 31.69 , 31.76 and 31.77 kcal.mol-1, respectively. Also, the rate constants (k) of the hydrogen peroxide reduction in the presence of GPx mimic were calculated using the conventional transition state theory (TST), which are 6.47×106 , 6.45×106 , 6.44×106 and 6.41×106 s-1 , respectively. Finally, the GPx mimic due to structural stability and best performance in various solvents as a candidate, has widespread applications in the fields of green chemistry, medicine and food industry. | en |
language | English | |
title | Solvent Effects on the Reduction of Hydrogen Peroxide in the presence of Glutathione Peroxidase Mimic, Molecular Approach | en |
type | Conference Paper | |
contenttype | External Fulltext | |
subject keywords | Density functional theory | en |
subject keywords | GPx mimic | en |
subject keywords | Hydrogen peroxide | en |
subject keywords | Thermodynamic and the kinetic parameters | en |
subject keywords | Solvent effect | en |
identifier link | https://profdoc.um.ac.ir/paper-abstract-1075513.html | |
identifier articleid | 1075513 |