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Mohammad Izadyar

Ferdowsi University of Mashhad

[ 1 ] - Interactions of Deferasirox as a Chelating Agent with Al and Ga Cations: A Theoretical Study on the [M(DFX)2]3- Nanostructures

A theoretical study was performed to evaluate the defersirox potency to chelate aluminum (Al) and gallium (Ga) as the toxic metals in biological systems. Deferasirox as an important class of chelators, which binds to the metallic center with the ratio of 1:2, is used to remove the toxic metals in the case of iron overload disease. The effects of water and DMSO as the solvent on the electronic n...

[ 2 ] - Selective Binding of Cyclic Nanopeptide with Halides and Ion Pairs; a DFT-D3 Study

In this article, theoretical studies on the selective complexation of the halide ions (F¯, Cl¯ and Br¯) and ion pairs (Na+F¯, Na+Cl¯ and Na+Br¯) with the cyclic nano-hexapeptide (CP) composed of L-proline have been performed in the gas phase. In order to calculate the dispersion interaction energies of the CP and ions, DFT-D3 calculations at the M05-2X-D3/6-31G(d) level was employed. Based on t...

[ 3 ] - QM/MM Study on the Mechanism of Aminophenol Oxidation by Functionalized β-Cyclodextrin as Oxidase Nanomimic

In this study, functionalized β-cyclodextrin (β-CD) by aldehyde group was investigated as an oxidase enzyme mimic for the amino phenol oxidation. All calculations were performed by GAUSSIAN 09 package using two layers ONIOM method at the ONIOM (MPW1PW91/6-311++G(d,p)/UFF) level. In the first step, H<sub>2</sub>O<sub>2</sub> is encapsulated in the hydrophobic cavity. In the second step, H<sub>2<...

[ 4 ] - Functionalization of the Single-walled Carbon Nanotubes by Sulfur Dioxide and Electric Field Effect, a Theoretical Study on the Mechanism

In this study, kinetics and mechanism of the sulfur dioxide adsorption on the single-walled carbon nanotubes (CNT) are investigated. Three single-walled carbon nanotubes, including the armchair (6,6), chiral (6,5) and zigzag (6,0) CNTs were chosen as the models and the different orientations of SO<sub>2</sub> molecule relative to the CNT axis were considered. The B3LYP functional within the 6-3...

[ 5 ] - Sensing Activity of a New Generation of Thiourea-based Receptors; A Theoretical Study on the Anion Sensing

  A theoretical density functional theory (DFT) study was performed on a series of the neutral N-phenylthiourea substituents (<em>p</em>-OC<sub>2</sub>H<sub>5</sub>, <em>p</em>-CH<sub>3</sub>, <em>m</em>-CH<sub>3</sub>, H, <em>p</em>-Cl, <em>p</em>-Br, <em>m</em>-Cl, and <em>p</em>-NO<sub>2</sub>) as the sensor of acetate and fluoride anions. The hydrogen bond character was analyzed as a scale ...

[ 6 ] - A 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 of the molecular structure and radical scavenging activity of six hydroxyphenols which have been introduced as antioxidant compounds. All geometry structures were optimized by M...

[ 7 ] - Secondary Structure Effects on the Acidity of Histidine and Lysine-Based Peptides Model; A Theoretical Study

     In this study, the effect of the secondary structure of the protein on the acid strength of three structures of random (R), alpha helix (α) and beta sheet (b) were investigated theoretically. These structures are related to the cationic amino acids of histidine and lysine in the polypeptide chain of eight-glycine residue. Computational methods at the HF, B3LYP, X3LYP and M05-2X levels in t...

[ 8 ] - Computational study of the intramolecular proton transfer between 6-hydroxypicolinic acid tautomeric forms and intermolecular hydrogen bonding in their dimers

This paper is a density functional theory (DFT) calculation of intramolecular proton transfer (IPT) in 6-hydroxypicolinic acid (6HPA, 6-hydroxypyridine-2-carboxylic acid) tautomeric forms. The transition state for the enol-to-keto transition is reported in the gas phase and in four different solvents. The planar and non-planar dimer forms of 6HPA keto and enol, respectively, were also studied i...

[ 9 ] - Ortho-phenylenediamine Based Bis-ureas as the Ion Selective Sensors; A QM/MD Study

Density functional theory dispersion corrected (DFT-D3)calculations and molecular dynamic (MD) simulation were applied to investigate the sensing ability of four types of receptors (RCs) composed of the ortho-phenylenediamine based bis-ureas for selective complexation with the anions such as Cl–, Br–, OAC–, PhCO2–, H2PO4– and HSO4– in the gas phase and DMSO. On the basis of the data obtained fr...

[ 10 ] - Hydrogen adsorption by g-C3N4 and graphene oxide nanosheets

The adsorption behavior of hydrogen for synthesized graphitic carbon nitride (g-C3N4) and graphene oxide nanosheets was compared. The structure of the prepared g-C3N4 and graphene oxide samples were studied using TEM, FT-IR spectroscopy and surface area analysis. Textural results of the prepared nanosheets show that the surface area, total pore volume, and average internal diameter of g-C3N4 an...