Sharif Digital Repository

The interaction of [60]fullerene with a series of 15-19-membered macrocycles containing an O 2N 2-donor set has been investigated by UV-visible spectroscopy. The formation constants arising from the complexation of [60]fullerene with these azacrown macrocycles, having various ring size, were determined in CHCl 3 media applying Benesi-Hildebrand equation. The stoichiometry has been found by the Job method in each case. The thermodynamic parameters, for example, formation enthalpies (δH o) and entropies (δS o), for these complexation were also determined. Experimentally, it was found that macroring size of the azacrown has a prominent effect on azacrown complexation with [60]fullerene in terms... 

Fully supramolecular dendrosomes (FSD) as bi-phase drug delivery systems are reported in this work. For preparation of FSD, amphiphilic linear-dendritic supramolecular systems (ALDSS) have been synthesized by host-guest interactions between hyperbranched polyglycerol having β-cyclodextrin core and bi-chain polycaprolactone (BPCL) with a fluorescine focal point. Self-assembly of ALDSS in aqueous solutions led to FSD. They were able to encapsulate paclitaxel with a high loading capacity. The dendrosome-based drug delivery systems were highly sensitive to pH and temperature. They were stable at 20-37. °C and pH7-8, but dissociated and released drug at temperatures lower than 20. °C or higher... 

Multicore platforms are becoming the dominant trend in designing Mixed-Criticality Systems (MCSs), which integrate applications of different levels of criticality into the same platform. A well-known MCS is the dual-criticality system that is composed of low-criticality and high-criticality tasks. The availability of multiple cores on a single chip provides opportunities to employ fault-Tolerant techniques, such as N-Modular Redundancy (NMR), to ensure the reliability of MCSs. However, applying fault-Tolerant techniques will increase the power consumption on the chip, and thereby on-chip temperatures might increase beyond safe limits. To prevent thermal emergencies, urgent countermeasures,... 

Objective(s): The molecular basis of “metabolically healthy obese” and “metabolically unhealthy non-obese” phenotypes is not fully understood. Our objective was to identify metabolite patterns differing in obese (metabolically healthy vs unhealthy (MHO vs MUHO)) and non-obese (metabolically healthy vs unhealthy (MHNO vs MUHNO)) individuals. Materials and Methods: This case-control study was performed on 86 subjects stratified into four groups using anthropometric and clinical measurements: MHO (21), MUHO (21), MHNO (22), and MUHNO (22). Serum metabolites were profiled using nuclear magnetic resonance (NMR). Multivariate analysis was applied to uncover discriminant metabolites, and enrichment... 

The effects of SiO 2 and K 2O were investigated on the glass forming ability (GFA) and structural characteristics of CaOTiO 2P 2O 5 system. Differential thermal analyzer (DTA), X-ray diffraction (XRD), scanning electron microscopy (SEM), FT-IR and 31P magic angle spinning NMR methods were applied for characterizations of the system. Unwanted crystallization in the initial three components base glass composition was observed by adding SiO 2 and crystalline phases such as TiP 2O 7, rutile (TiO 2) and cristobalite (SiO 2) were formed in it. The results showed that K 2O prevents crystallization of glasses and promotes the formation of glass. FT-IR and X-ray diffraction showed that the addition... 

The heterobinuclear platinum(0)-gold(I) complex [(t-Bu3P)2PtAu(PPh3)] BF4, 5, was synthesized by the reaction of trinuclear cluster complex f[(PPh3)Au]3(μ-O)gBF4, 4, with one equiv of [(t-Bu3P)2Pt] at room temperature. The heterobinuclear complex 5 was characterized using multinuclear NMR spectroscopy and elemental microanalysis and was further identified by single crystal X-ray structure determination. Crystal structure of 5 shows a T-shaped geometry with an unsupported short distance Pt-Au dative bond  

A multicomponent polysaccharide obtained from dried tubers of certain natural terrestrial orchids was chemically modified by sulfonation using chlorosulfonic acid-dimethylformamide (HClSO3-DMF) complex as a reagent. For a structural characterization of salep sulfate 1H nuclear magnetic resonance (NMR), Fourier transform infrared (FTIR) spectra, and Thermogravimetric analysis (TGA) curves were recorded. The sulfate content of modified salep was determined using elemental analysis. This modified biopolymer was used to prepare a new environment-friendly heavy metal ion adsorbent, salep sulfate-graft-polyacrylic acid hydrogel (SS-g-PAA). Swelling rate and equilibrium water absorbency in various... 

Biodegradable polymers such as chitosan have been used extensively in biomedical fields in the form of sutures; wound dressing and as artificial skin. Colonic drug delivery for either local or systemic effects has been the subject of much research over the last decade. Chitosan exhibits poor solubility at pH values above 6 that prevent enhancing effects at sites of absorption of drugs. In the present work, N-diethyl methyl chitosan (DEMC) was prepared based on a modified two-step process via a 22 factorial design to optimize the preparative conditions. DEMC Polymer with different degrees of quaternization for pharmacological and pharmaceutical experiments was achieved. The reaction was... 

Salep phosphate modified biopolymers with different phosphate contents were prepared via reacting salep (a multi-component polysaccharide obtained from dried tubers of certain natural terrestrial orchids) with a solution of primary and secondary sodium phosphates under basic conditions in a semidry process. Structural characterization of salep phosphates were carried out by 31P NMR, FT-IR spectra and TGA curves. Determination of the phosphate content in samples was done by a standard spectrophotometric method. Then, novel (salep phosphate)-based hydrogels were synthesized by graft copolymerization of acrylic acid (AA) monomer onto salep phosphate backbones. Effect of the phosphate contents... 

The concentration and temperature behaviors of the self-diffusion coefficient were analyzed in glycerol-water and methanol-water solutions using Diffusion-Ordered Spectroscopy (DOSY) experiment. Our results indicate that the self-diffusion coefficient dips with increasing concentration and decreasing temperature. The concentration behavior shows that there is hydrogen bond interaction between water and alcohol, which declines the self-diffusion coefficients of both in the aqueous binary mixtures. The self-diffusion activation energies were estimated 13.6, 29.4, and 32.8 (kJ/mol) for methanol and 24.8, 25.5, and 27.6 (kJ/mol) for water in the methanol-water solutions with 0.03, 0.10, and 0.20... 

The anomeric carbon chemical shifts of α-, β- and γ-cyclodextrin in solution were studied experimentally and theoretically by NMR and two-layer ONIOM2 (B3LYP/6-31G*-GIAO: HF/6-31G*-GIAO) variant. The dependence between the anomeric carbon chemical shift and the glycosidic bond φ and ψ dihedral angles in d-Glcp-d-Glcp disaccharides with and (1 → 4) linkages in α-configurations were computed by Gauge-Including Atomic Orbital (GIAO) ab initio and ONIOM in water solvent using PCM methods. Complete chemical shift surfaces versus φ and ψ for this disaccharide were computed. We also present empirical formulas of the form 13C δ = f(φ, ψ) obtained by fitting the ab initio data to trigonometric series... 

Co(salen)-type [where salen = di-(salicylal)-ethylenediimine] complexes were shown to be efficient catalysts in the oxidation of 2-phenylpropane (cumene) by dioxygen primarily to 2-phenyl-2-propanol (cumyl alcohol), 2-phe-nylpropene (a-methylstyrene), and 1-phenylethanone (acetophenone) applying 1H NMR spectroscopy and gas chromatography-mass spectrometry (GC-MS). The effect of substitution on the ligand was also monitored in both oxygen-absorption and the catalytic reaction. Based on these results, the trend observed for the production of a-methylstyrene and cumyl alcohol were parallel to dioxygen uptake by the catalyst in neat cumene, while acetophenone productions obeyed a non-linear... 

In this research the radical chlorination reaction of polyethylene has been carried out in perchloroethylene solvent under atmospheric pressure, using chlorine gas and UV light. In order to characterize the structural configuration of chlorinated polymer and study the reaction rate, different samples have been taken in equal periods of time during the reaction time. The FT-IR and H NMR spectra of these samples have been recorded and interpreted. The sequences of methylene groups between two subsequent chloromethylene groups in the polymeric chains have been determined through H NMR spectra and the obtained results have been confirmed with the data of some model compounds. The relative... 

A new cationic flocculant was synthesized by graft copolymerization of acrylamide (AM) and 3-(methacryloylamino)propyl]trimethylammonium chloride (MAPTAC) onto salep using free radical polymerization initiated by ammonium persulfate (APS) to produce cationic salep [S-g-P(AM-co-MAPTAC)]. Reaction parameters (monomers/salep ratio, concentration of reactants, MAPTAC/AM ratio, and APS) were optimized using a full factorial experimental design to obtain the highest settling rate for cement suspensions. The best performing product was characterized by gel permeation chromatography (GPC), FTIR, 1H NMR spectroscopy, and thermogravimetric analysis (TGA). The resulted cationic flocculant may be... 

Structure and conformational properties of valsartan were studied by advanced NMR techniques and quantum calculation methods. Potential energy scanning using B3LYP/6-311++g** and B3LYP-D3/6-311++g** methods were performed and four conformers (V1-V4) at minimum points of PES diagram were observed. According to the NMR spectra in acetone-d6, there are two conformers (M and m) with mM = 0.52 ratio simultaneously and energy barriers of the two conformers were predicted from chemical shifts and multiplicities. While, intramolecular hydrogen bond at tetrazole ring and carboxylic groups prevent the free rotation on N6[sbnd]C11 bond in M-conformer, this bond rotates freely in m-conformer. On the... 

Metabonomics and other "omic" fields are essential science in analytical chemistry. Modern analytical instruments such as proton nuclear magnetic resonance (1H-NMR) can provide the great quantity of analytical information. In order to assign unknown samples, chemometric methods recognition build classification model based on experimental data. Firstly, some current strategies regarding disease diagnosis are exhibited in metabonomic studies. Some diseases such as crohn's disease can be difficult to diagnose since its signs and symptoms may be similar to other medical problems or often mimic other symptoms. Applications of NMR and supervised pattern recognition in the field of metabonomics are... 

Aim: The aim of this study was to search for metabolic biomarkers of Crohn's disease (CD). Background: Crohn's disease (CD) is a type of inflammatory bowel disease that causes a wide variety of symptoms. CD can influence any part of the gastrointestinal tract from mouth to anus. CD is not easily diagnosed because monitoring tools are currently insufficient. Thus, the discovery of proper methods is needed for early diagnosis of CD. Patients and methods: We utilized metabolic profiling using proton nuclear magnetic resonance spectroscopy (1HNMR) to find the metabolites in serum. Classification of CD and healthy subject was done using partial least squares discriminant analysis (PLS-DA).... 

Objective(s): This study aims to evaluate combined proton nuclear magnetic resonance (1H NMR) spectroscopy and gas chromatography-mass spectrometry (GC-MS) metabolic profiling approaches, for discriminating between mustard airway diseases (MADs) and healthy controls and for providing biochemical information on this disease. Materials and Methods: In the present study, analysis of serum samples collected from 17 MAD subjects and 12 healthy controls was performed using NMR. Of these subjects, 14 (8 patients and 6 controls) were analyzed by GC-MS. Then, their spectral profiles were subjected to principal component analysis (PCA) and orthogonal partial least squares regression discriminant... 

Objective(s): Hepatitis B virus infection causes chronic disease such as cirrhosis and hepatocellular carcinoma. The metabolomics investigations have been demonstrated to be related to pathophysiologic mechanisms in many disorders such as hepatitis B infection. The aim of this study was to investigate the saliva metabolic profile of patients with chronic hepatitis B infection and to identify underlying mechanisms as well as potential biomarkers associated with the disease. Materials and Methods: Saliva from 16 healthy subjects and 20 patients with chronic hepatitis B virus were analyzed by nuclear magnetic resonance (NMR). Then, multivariate statistical analysis was performed to identify...