M. Oftadeh
Chemistry Department, Payame Noor University, 19395-4697, Tehran, I. R. of IRAN
[ 1 ] - The Investigation of a Linear-Dendrite Copolymeric Nanoparticles As Drug Carriers: ONIOM Study
Linear–dendrite copolymers containing hyper branched poly(citric acid) and linear poly(ethylene glycol) blocks PCA–PEG–PCA are promising nonmaterial to use in nanomedicine. To investigate their potential application in biological systems (especially for drug carries) ONIOM2 calculations were applied to study the nature of particular interactions between drug and the polymeric nanoparticle...
[ 2 ] - Investigation of the interaction of carbon dioxide fluid with internal and external single-wall carbon nanotubes by DFT
The effective parameters of (5, 0) and (5, 5) single-wall carbon nanotubes during the interaction with carbon dioxide as sensors are determined. The interaction of carbon dioxide molecules with internal and external walls of the nanotubes is studied using Gaussian 03 coding by density functional theory (DFT) at the B3LYP/6-311G level of theory. CO2 rotation around tube axles vertically and par...
[ 3 ] - Theoretical evaluation of medicinal properties for some of N-aryl-3-hydroxypyridine-4-ones derivative compounds
Today, the bidentate ligands 3-hydroxypyridin-4-ones (HPOs) as orally active iron chelating agents have been demonstrated to possess potential for treatment of some human diseases such as iron-overload in thalassaemic patients and malaria. In this research, a series of HPOs with different substitutes and position were theoretically invest
[ 4 ] - Optical Properties of Some Oligothiophene Derivatives: DFT Study
Polythiophenes are of considerable interest as synthetic metals. The optical properties of polythiophenes can be easily affected by alkyl chain or other side groups to the thiophene ring. The effect of polymerization degree on the energy gap was studied in the case of polythiophene as a conjugated polymer at B3LYP/6-31+G(3d,3p) level of theory. Up to n = 16 could be confident that this degree o...
[ 5 ] - A Thermodynamic Study of the Interactions between Acetamide Derivatives and PCA-PEG-PCA Copolymers: ONIOM Calculations
To improve drug selectivity toward target cells, one interesting approach for drug delivery is to use polymer nanoparticles. A two-layered ONIOM Becke3- LYP: UFF calculation was carried out to study the structural and thermodynamic properties of the interaction between acetamide derivatives and the PCA-PEG-PCA copolymers. The Interaction enthalpies and the Gibbs free energies between acetamide ...
[ 6 ] - Sulfur Dioxide Internal and External Adsorption on the Single-Walled Carbon Nanotubes: DFT Study
Density-functional theory is used to investigate sulfur dioxide physisorption inside and outside of single-wall carbon nanotube of (5,0) and (5,5). This study is conducted at B3LYP/6-31G* level of theory. Sulfur dioxide molecule is studied with axis oriented parallel or perpendicular to the nanotube wall. Both internal and external adsorption on nanotubes is increased with the angle of interact...
[ 7 ] - Theoretical Calculations of Refractive Index of Synthesized One and Two Substituted Derivatives of Functionalized Bithiophene Compounds
In order to study the variation of electronic properties, a set of bithiophene derivatives has been developed. Here, the effect of substitution on the aromaticity properties of some cyclic bithiophene derivative compounds was investigated using theoretical calculations. Calculations were performed at B3LYP/6-31+G (d,p) level; and calculated properties included energy, dipole moment, total c...
[ 8 ] - Study of structure and thermal properties of styrene-butylacrylate copolymer with OMMT nanocomposite emulsions
(St-co-BA) polymer through montmorillonite (MMT) nanocomposite emulsion is prepared by in situ intercalative emulsion polymerization of styrene (St), butyl acrylate (BA) in the presence of organic modified montmorillonite (OMMT) with different OMMT contents (0, 0.5, 1.0, 1.5, and 2.0 wt%). The synthetic compounds are characterized by FTIR, XRD. The nanocomposite emulsions are characterize...
[ 9 ] - Molecular docking studies on xanthohumol derivatives as novel anticancer agents
A set of Xanthohumol derivatives were selected and molecular docking studies of these compounds on thioredoxin reductase were conducted. Based on new structural patterns using in silico-screening study, new potent lead compounds were designed. The results due to validated docking protocols lead to find that Thr58, Gly57, Gly21, Asp334, Glu163, Ala130, IIe332, Val44 and Gly132 are the main a...
[ 10 ] - Ultrafast Luminescence Decay in Rhenium(I) Complexes with Imidazo[4,5-f]-1,10-Phenanthroline Ligands: TDDFT Method
The interpretation of the ultrafast luminescence decay in [Re(Br(CO)3(N^N)] complexes as a new group of chromophoric imidazo[4,5-f]-1,10-phenanthroline ligands, including 1,2-dimethoxy benzene, tert-butyl benzene (L4) and 1,2,3-trimethoxy benzene, tert-butyl benzene (L6), was studied. Fac-[Re(Br(CO)3L4 and L6] with different aryl groups were calculated in singlet and triplet excited states. The...
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