Sharif Digital Repository

Compound 3-benzyl-2H-pyrano[3,2-c]chromene-2,5(6H)-dione(3), was prepared and fully characterized. The vibrational modes (FT-IR) and NMR data ( 1H and 13C chemical shifts) were compared with the results of Density Functional Theory (DFT) method at the B3LYP/cc-PVTZ level. The calculated vibrational frequencies and NMR chemical shifts are in good agreement with the experimental results. The electronic (UV-Vis) spectrum was calculated using the TD-DFT method in CH2Cl2 with the Polarizable Continuum Model using the integral equation formalism variant (IEFPCM) and was correlated to the experimental spectra. The assignment and analysis of the frontier HOMO and LUMO orbitals indicate that... 

To investigate the factors influencing the luminescent properties of polymetallic cycloplatinated complexes a detailed study of the photophysical and structural properties of the heteronuclear complexes [Pt2Me 2(bhq)2(μ-dppy)2Ag2(μ-acetone) ](BF4)2, 2, [PtMe(bhq)(dppy)Tl]PF6, 3, and [Pt2Me2(bhq)2(dppy)2Tl]PF 6, 4, [bhq = benzo[h]quinoline, dppy = 2-(diphenylphosphino)pyridine] was conducted. Complexes 3 and 4 synthesized by the reaction of [PtMe(bhq)(dppy)], 1, with TlPF6 (1 or 1/2 equiv.) and stabilized by unsupported Pt-Tl bonds as revealed by multinuclear NMR spectroscopy and confirmed by X-ray crystallography for 3. DFT calculations for the previously reported butterfly Pt2Ag2 cluster 2... 

Crohn's disease and celiac disease belong to a group of autoimmune conditions that affect the digestive system, specifically the small intestine. They both attack the digestive tract and share many symptoms. Thus, the discovery of proper methods would be a major step toward differentiating celiac disease from Crohn's disease. The aim of this study was to search for the metabolic biomarkers to differentiate between these two diseases. Proton nuclear magnetic resonance spectroscopy (1H NMR) was employed as the metabolic profiling method to look for serum metabolites that differentiate between celiac disease and Crohn's disease. Classification of celiac disease and Crohn's disease was done... 

The present study was designed to search for metabolic biomarkers and their correlation with serum zinc in Crohn's disease patients. Crohn's disease (CD) is a form of inflammatory bowel disease that may affect any part of the gastrointestinal tract and can be difficult to diagnose using the clinical tests. Thus, introduction of a novel diagnostic method would be a major step towards CD treatment.Proton nuclear magnetic resonance spectroscopy ( 1H NMR) was employed for metabolic profiling to find out which metabolites in the serum have meaningful significance in the diagnosis of CD. CD and healthy subjects were correctly classified using random forest methodology. The classification model for... 

Paenibacillus polymyxa ATCC 21830 was used for the production of curdlan gum for first time. A Box-Behnken experimental design was applied to optimize six variables of batch fermentation culture each at three levels. Statistical analyses were employed to investigate the direct and interactive effects of variables on curdlan production. Optimum cultural conditions were temperature (50. °C), pH (7), fermentation time (96. h), glucose (100. g/L), yeast extract (3. g/L) and agitation speed (150. rpm). The yield of curdlan production was 6.89. g/L at optimum condition medium. Response surface methodology (RSM) and artificial neural network (ANN) were used to model cultural conditions of curdlan... 

Aim: The aim of this study is to look for the proper methods that would be a major step towards untreated CD diagnosis and seek the metabolic biomarkers causes of CD and compare them to control group. Background: Celiac disease (CD) is a common autoimmune disorder that is not easily diagnosed using the clinical tests. Patients and methods: Thirty cases and 30 controls were entered into this study. Metabolic profiling was obtained using proton nuclear magnetic resonance spectroscopy (1HNMR) to seek metabolites that are helpful for the detection of CD. Classification of CD and healthy subject was done using random forest (RF). Results: The obtained classification model showed an 89% correct... 

Parkinson's disease (PD) is a neurodegenerative disease, which is not easily diagnosed using clinical tests and the discovery of proper methods would be a major step towards a successful diagnosis. In the present study, we employed metabolic profiling using proton nuclear magnetic resonance spectroscopy to find metabolites in serum, which are helpful for the diagnosis of PD. Classification of PD and healthy subject was done using random forest. Serum levels of selenium measured by atomic absorption spectrometry in PD group were lower than the serum selenium levels in the control group. The metabolites causing selenium changes in PD patients were identified using random forest, and a model... 

Solid state 13C and 15N chemical shifts of uracil and imidazole have been calculated using a 2-layer ONIOM approach at 32 levels of theory. The effect of electron correlation between two layers has been investigated by choosing two different kinds of layer selection. Factorial design has been applied as a multivariate technique to analyze the effect of wave function and layer selection on solid state 13C and 15N chemical shifts calculations. PBEPBE/6-311+G(d,p) was recommended as an optimally selected level of theory for high layer in both models. It is illustrated that considering the electron correlation of two layers of ONIOM models is important factor to calculate solid state 15N... 

Multiple sclerosis (MS) is a nervous system disease that affects the fatty myelin sheaths around the axons of the brain and spinal cord, leading to demyelination and a broad range of signs and symptoms. MS can be difficult to diagnose because its signs and symptoms may be similar to other medical problems. To find out which metabolites in serum are effective for the diagnosis of MS, we utilized metabolic profiling using proton nuclear magnetic resonance spectroscopy (1H-NMR). Random forest (RF) was used to classify the MS patients and healthy subjects. Atomic absorption spectroscopy was used to measure the serum levels of selenium. The results showed that the levels of selenium were lower in... 

This work focused on the design of new pH-responsive nanoparticles for controlled delivery of anticancer drug doxorubicin (Dox). Nanoparticles of poly(methacrylic acid)-polysorbate 80-grafted starch (PMAA-PS 80-g-St) were synthesized by using a one-pot method that enabled simultaneous grafting of PMAA and PS 80 onto starch and nanoparticle formation in an aqueous medium. The particles were characterized by FTIR, 1H NMR, TEM, DLS, and potentiometric titration. Dox loading and in vitro release from the nanoparticles were investigated. The FTIR and 1H NMR confirmed the chemical composition of the graft terpolymer. The nanoparticles were relatively spherical with narrow size distribution and... 

Objective: Crohn's disease (CD) is one the important illnesses can affect any part of the gastrointestinal tract. CD is not easily diagnosed using the clinical tests. Thus, the discovery of proper methods would be a major step towards CD diagnosis. The aim of this study was to seek the metabolic biomarkers causes of CD compare to control group. Materials and Methods: In present study, we employed metabolic profiling using proton nuclear magnetic resonance spectroscopy (1HNMR) to find metabolites in serum which are helpful for the diagnosis of CD. Classification of CD and healthy subject was done using classification and regression trees (CART). The metabolites that caused changes in people... 

Phytochemical investigation of the aerial parts of Salvia eremophila led to the isolation of a lupane triterpenoid, 3β, 20-dihydroxylupane-28-oic acid (1), together with eight other compounds, comprising three diterpene, two triterpene, two flavonoids and a steroidal glucoside. Their structures were elucidated by interpretation of their one-dimensional and two-dimensional NMR spectra and completed by the analysis of the HRESIMS data. Compounds 1, 2-4 and 8 were evaluated for their cytotoxicities against five human tumour cell lines. Compounds 1 and 3 hold a good potential for use in future studies due to their anti-cancer properties  

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... 

Background: Celiac disease (CD) is a disorder associated with body reaction to gluten. After the gluten intake, an immune reaction against the protein occurs and damages villi of small intestine in celiac patients gradually. Objectives: The OSC, a filtering method for minimization of inter- and intra-spectrom-eter variations that influence on data acquisition, was applied to biofluid NMR data of CD patients. Patients and Methods: In this study, metabolites of total 56 serum samples from 12 CD patients, 15 CD patients taking gluten-free diet (GFD), and 29 healthy cases were analyzed using nuclear magnetic resonance (NMR) and associated theoretical analysis. Employ-ing ProMetab (version... 

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... 

Dinuclear cis-dioxomolybdenum(VI) complex [{MoO 2(Bz 2Benzenediyldtc)} 2] coordinated by a quadradentate dithiocarbamate (Bz 2Benzenediyldtc 2- = 1,4-benzenediylbis(benzyldithiocarbamate)(2-)) has been prepared and characterized by elemental analysis, 13C NMR, IR and UV-vis spectroscopy. The kinetics of the oxygen atom transfer between [{MoO 2(Bz 2Benzenediyldtc)} 2] and PPh 3 was studied spectrophotometrically in CH 2Cl 2 medium at 520 nm and four different temperatures, 288, 293, 298 and 303 K, respectively. The reaction follows second order kinetics with the rate constant k = 0.163(2) M -1 S -1 and its increasingly strong absorption at 520 nm clearly indicate the formation of a μ-oxo... 

The binuclear cyclometalated complexes [Pt2Me 2(ppy)2(μ-dppm)], 1a, and [Pt2Me 2(bhq)2(μ-dppm)], 1b, in which ppy = 2-phenylpyridyl, bhq = benzo{h}quinoline and dppm = bis(diphenylphosphino)methane, were synthesized by the reaction of [PtMe(SMe2)(ppy)] or [PtMe(SMe 2)(bhq)] with 1/2 equiv of dppm at room temperature, respectively. Complexes 1a and 1b were fully characterized by multinuclear (1H, 31P, 13C, and 195Pt) NMR spectroscopy and were further identified by single crystal X-ray structure determination. A comparison of the intramolecular Pt-Pt and π-π interactions in complexes 1a and 1b has been made on the basis of data on crystal structures and wave functions analysis. The binuclear... 

In this work, two important opioid antagonists, naltrexone and oxycodone, were prepared from thebaine and were characterized by IR, 1H NMR and 13C NMR spectroscopy. Moreover, computational NMR and IR parameters were obtained using density functional theory (DFT) at B3LYP/6-311++G* * level of theory. Complete NMR and vibrational assignment were carried out using the observed and calculated spectra. The IR frequencies and NMR chemical shifts, determined experimentally, were compared with those obtained theoretically from DFT calculations, showed good agreements. The RMS errors observed between experimental and calculated data for the IR absorptions are 85 and 105 cm-1, for the 1H NMR peaks are... 

Vaccines require a period of at least three months for clinical trials, hence a method that can identify elicitation of immune response a few days after the first dose is a necessity. Evolutionary variable selections are modeling approaches for proper manipulation of available data which were used to set up an animal model for classification of time dependent 'HNMR metabolomic profiles and pattern recognition of fluctuations of metabolites in two groups of male rabbits. One group of rabbits was immunized with human red blood cells and the other used as control. Blood was obtained every 48 h from each rabbit for a period of six weeks and the serum monitored for antibodies and metabolites by... 

The heterobinuclear cyclometalated PtII-AuI complexes of the type [MePt(bhq)(μ-dppy)AuL]PF6, in which, bhq = benzo{h}quinoline, dppy = 2-diphenylphosphinopyridine, L = PPh3, 5; PPh2Me, 6; PPhMe2, 7; have been prepared by reaction of the mononuclear platinum(II) complex [MePt(bhq)(dppy)], 1, with 1 equiv. [AuL]+. Also, the reaction of complex 1 with 1 equiv AuCl(SMe2) at -60 °C gave the neutral heterobinuclear complex [MePt(bhq)(μ-dppy)AuCl], 8. All of the complexes were characterized using NMR spectroscopy and elemental microanalysis and complexes 5 and 8 were further identified by single crystal X-ray structure determination. Time-dependent density functional theory (TD-DFT) is used to...