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RISA Theoretical Study on the Structure–Radical Scavenging Activity of Some Hydroxyphenols
Antioxidants are made for the struggle and reconstruction of the damaged cells, because of their ability in destroying the free radicals. On account of their importance, a theoretical procedure was applied for the study ...
Computational Modeling of the Catalytic Cycle of Glutathione Peroxidase Nanomimic
To elucidate the role of a derivative of ebselen as a mimic of
the antioxidant selenoenzyme glutathione peroxidase, density functional
theory and solvent-assisted proton exchange (SAPE) were applied to ...
Antioxidant Activity of Selenenamide-Based Mimic as a Function of the Aromatic Thiols Nucleophilicity, a DFT-SAPE Model
The mechanism of action of the selenenamide 1 as a mimic of the glutathione peroxidase (GPx) was investigated by the density functional theory. The solvent-assisted proton exchange procedure was applied to model the catalytic ...
NBO and Spin Density Analysis of o-Phenylenediamine and p-Phenylenediamine as Radical Scavengers
In this article, the N–H BDE and the IP have been computed both in the gas phase and in
solution. In addition, the electronic features such as HOMO orbital distribution and spin
density of neutral and radical ...
A Theoretical Study on the Structure–Radical Scavenging Activity of 2-Amino Phenol and 3-Amino Phenol
In this article, we have applied a DFT method employing the M06-2X functional to the study
2-aminophenol and 3-aminophenol. The O–H BDE and the IP have been computed both in
the gas phase and in solution. On ...
THERMODYNAMIC AND KINETIC STUDY OF HYDROGEN PEROXIDE SCAVENGING IN THE PRESENCE OF VITAMIN C AS AN ANTIOXIDANT IN DIFFERENT TEMPERATURES
The mechanism of oxidation of the
ascorbic acid by hydrogen peroxide have been
examined by using the 6-311++G(d,p) basis set of the
density functional theory (DFT) method at the B3LYP
level of ...
COMPUTATIONAL STUDY OF THE SOLVENTS EFFECTS ON THE HYDROGEN PEROXIDE SCAVENGING THE IN PRESENCE OF
The mechanism of oxidation of the ascorbic
acid by hydrogen peroxide have been investigated
by using the 6311++G(d,p) basis set of the density
functional theory (DFT) method at the B3LYP level
of ...
Computational Kinetic Modeling of the Catalytic Cycle of Glutathione Peroxidase Nanomimic: Effect of Nucleophilicity of Thiols on the Catalytic Activity
The catalytic cycle of a new derivative of ebselen, 1, was elucidated via three steps by the density functional theory and solvent-assisted proton exchange procedure involving indirect proton exchange through a hydrogen-bonded ...
Computational Kinetic Modeling of the Selenol Catalytic Activity as the Glutathione Peroxidase
Density functional theory and solvent-assisted proton exchange methods have
been applied for computational modeling of the catalytic cycle of selenol zwitterion
anion from the kinetic and thermodynamic ...
DFT studies on the Structure and metal-ligand bond strength in bis (trifluoroacetylacetonato)copper (II
In this paper, molecular structure, relative stability and ligand-metal bond strength of bis (trifluoroacetylaceton) copper (II), Cu (tfaa) 2, have been investigated by applying density functional theory (DFT), Natural ...