Abstract: Current research is targeting new molecular
mechanisms that underlie non-alcoholic fatty liver disease (NAFLD)
and associated metabolic disorders like non-alcoholic steatohepatitis
(NASH). Forty New Zealand White rabbits have been used and fed a
high protein (HP) and energy diet based on grains and containing
11.76 MJ/kg. Boron added to 3 experimental groups’ drinking waters
(30 mg boron/L) as boron compounds. Biochemical analysis
including boron levels, and nuclear magnetic resonance (NMR) based
metabolomics evaluation, and mRNA expression of peroxisome
proliferator-activated receptor (PPAR) family was performed. LDLcholesterol
concentrations alone were decreased in all the
experimental groups. Boron levels in serum and feces were increased.
Content of acetate was in about 2x higher for anhydrous borax group,
at least 3x higher for boric acid group. PPARα mRNA expression
was significantly decreased in boric acid group. Anhydrous borax
attenuated mRNA levels of PPARγ, which was further suppressed by
boric acid. Boron supplementation decreased the degenerative
alterations in hepatocytes. Except borax group other boron groups did
not have a pronounced change in tubular epithels of kidney. In
conclusion, high protein and energy diet leads hepatocytes’
degenerative changes which can be prevented by boron
supplementation. Boric acid seems to be more effective in this
situation.
Abstract: Purpose: The study aimed to assess the depressant or
antidepressant effects of several Nonsteroidal Anti-Inflammatory
Drugs (NSAIDs) in mice: the selective cyclooxygenase-2 (COX-2)
inhibitor meloxicam, and the non-selective COX-1 and COX-2
inhibitors lornoxicam, sodium metamizole, and ketorolac. The
current literature data regarding such effects of these agents are
scarce.
Materials and methods: The study was carried out on NMRI mice
weighing 20-35 g, kept in a standard laboratory environment. The
study was approved by the Ethics Committee of the University of
Medicine and Pharmacy „Carol Davila”, Bucharest. The study agents
were injected intraperitoneally, 10 mL/kg body weight (bw) 1 hour
before the assessment of the locomotor activity by cage testing (n=10
mice/ group) and 2 hours before the forced swimming tests (n=15).
The study agents were dissolved in normal saline (meloxicam,
sodium metamizole), ethanol 11.8% v/v in normal saline (ketorolac),
or water (lornoxicam), respectively. Negative and positive control
agents were also given (amitryptilline in the forced swimming test).
The cage floor used in the locomotor activity assessment was divided
into 20 equal 10 cm squares. The forced swimming test involved
partial immersion of the mice in cylinders (15/9cm height/diameter)
filled with water (10 cm depth at 28C), where they were left for 6
minutes. The cage endpoint used in the locomotor activity assessment
was the number of treaded squares. Four endpoints were used in the
forced swimming test (immobility latency for the entire 6 minutes,
and immobility, swimming, and climbing scores for the final 4
minutes of the swimming session), recorded by an observer that was
„blinded” to the experimental design. The statistical analysis used the
Levene test for variance homogeneity, ANOVA and post-hoc
analysis as appropriate, Tukey or Tamhane tests.
Results: No statistically significant increase or decrease in the
number of treaded squares was seen in the locomotor activity
assessment of any mice group. In the forced swimming test,
amitryptilline showed an antidepressant effect in each experiment, at
the 10 mg/kg bw dosage. Sodium metamizole was depressant at 100
mg/kg bw (increased the immobility score, p=0.049, Tamhane test),
but not in lower dosages as well (25 and 50 mg/kg bw). Ketorolac
showed an antidepressant effect at the intermediate dosage of 5
mg/kg bw, but not so in the dosages of 2.5 and 10 mg/kg bw,
respectively (increased the swimming score, p=0.012, Tamhane test).
Meloxicam and lornoxicam did not alter the forced swimming
endpoints at any dosage level.
Discussion: 1) Certain NSAIDs caused changes in the forced
swimming patterns without interfering with locomotion. 2) Sodium
metamizole showed a depressant effect, whereas ketorolac proved
antidepressant. Conclusion: NSAID-induced mood changes are not
class effects of these agents and apparently are independent of the
type of inhibited cyclooxygenase (COX-1 or COX-2).
Disclosure: This paper was co-financed from the European Social
Fund, through the Sectorial Operational Programme Human Resources Development 2007-2013, project number POSDRU /159
/1.5 /S /138907 "Excellence in scientific interdisciplinary research,
doctoral and postdoctoral, in the economic, social and medical fields
-EXCELIS", coordinator The Bucharest University of Economic
Studies.
Abstract: Honeys are produced by Apis mellifera and stingless
bees (Meliponini) in Ecuador. We studied honey produced in
beeswax combs by Apis mellifera, and honey produced in pots by
Geotrigona and Scaptotrigona bees. Chloroform extracts of honey
were obtained for fast NMR spectra. The 1D spectra were acquired at
298 K, with a 600 MHz NMR Bruker instrument, using a modified
double pulsed field gradient spin echoes (DPFGSE) sequence.
Signals of 1H NMR spectra were integrated and used as inputs for
PCA, PLS-DA analysis, and labelled sets of classes were successfully
identified, enhancing the separation between the three groups of
honey according to the entomological origin: A. mellifera,
Geotrigona and Scaptotrigona. This procedure is therefore
recommended for authenticity test of honey in Ecuador.
Abstract: Control of honey frauds is needed in Ecuador to
protect bee keepers and consumers because simple syrups and new
syrups with eucalyptus are sold as genuine honeys. Authenticity of
Ecuadorian commercial honeys was tested with a vortex emulsion
consisting on one volume of honey:water (1:1) dilution, and two
volumes of diethyl ether. This method allows a separation of phases
in one minute to discriminate genuine honeys that form three phase
and fake honeys that form two phases; 34 of the 42 honeys analyzed
from five provinces of Ecuador were genuine. This was confirmed
with 1H NMR spectra of honey dilutions in deuterated water with an
enhanced amino acid region with signals for proline, phenylalanine
and tyrosine. Classic quality indicators were also tested with this
method (sugars, HMF), indicators of fermentation (ethanol, acetic
acid), and residues of citric acid used in the syrup manufacture. One
of the honeys gave a false positive for genuine, being an admixture of
genuine honey with added syrup, evident for the high sucrose.
Sensory analysis was the final confirmation to recognize the honey
groups studied here, namely honey produced in combs by Apis
mellifera, fake honey, and honey produced in cerumen pots by
Geotrigona, Melipona, and Scaptotrigona. Chloroform extractions of
honey were also done to search lipophilic additives in NMR spectra.
This is a valuable contribution to protect honey consumers, and to
develop the beekeeping industry in Ecuador.
Abstract: Epidermal Growth Factor (EGF, Mw=6,045) has been
reported to have high efficiency of wound repair and anti-wrinkle
effect. However, the half-life of EGF in the body is too short to exert
the biological activity effectively when applied in free form. Growth
Factors can be stabilized by immobilization with carbohydrates from
thermal and proteolytic degradation. Low molecular weight chitosan
(LMCS) and its derivate prepared by hydrogen peroxide has high
solubility. LM6A6DC was successfully prepared as a reactive
carbohydrate for the stabilization of EGF by the reactions of LMCS
with alkalization, tosylation, azidation and reduction. The structure of
LM6A6DC was confirmed by FT-IR, 1H NMR and elementary
analysis. For enhancing the stability of free EGF, EGF was attached
with LM6A6DC by using water-soluble carbodiimide.
EGF-LM6A6DC conjugates did not show any cytotoxicity on the
Normal Human Dermal Fibroblast (NHDF) 3T3 proliferation at least
under 100 μg/ml. In the result, it was considered that LM6A6DC is
suitable to immobilize of growth factor.
Abstract: Doxorubicin, also known as Adriamycin, is an
anthracycline class of drug used in cancer chemotherapy. It is used in
the treatment of non-Hodgkin’s lymphoma, multiple myeloma, acute
leukemia, breast cancer, lung cancer, endometrium cancer and ovary
cancers. It functions via intercalating DNA and ultimately killing
cancer cells. The major side effects of doxorubicin are hair loss,
myelosuppression, nausea & vomiting, oesophagitis, diarrhea, heart
damage and liver dysfunction. The minor modifications in the
structure of compound exhibit large variation in the biological
activity, has prompted us to carry out the synthesis of sulfonamide
derivatives. Sulfonamide is an important feature with broad spectrum
of biological activity such as antiviral, antifungal, diuretics, antiinflammatory,
antibacterial and anticancer activities. Structure of the
synthesized compound N-(1-methyl-2-oxo-2-N-methyl anilinoethyl)
benzene sulfonamide confirmed by proton nuclear magnetic
resonance (1H NMR),13C NMR, Mass and FTIR spectroscopic tools
to assure the position of all protons and hence stereochemistry of the
molecule. Further we have reported the binding potential of
synthesized sulfonamide analogues in comparison to doxorubicin
drug using Auto Dock 4.2 software. Computational binding energy
(B.E.) and inhibitory constant (Ki) has been evaluated for the
synthesized compound in comparison of doxorubicin against Poly
(dA-dT).Poly (dA-dT) and Poly (dG-dC).Poly (dG-dC) sequences.
The in vitro cytotoxic study against human breast cancer cell lines
confirms the better anticancer activity of the synthesized compound
over currently in use anticancer drug doxorubicin. The IC50 value of
the synthesized compound is 7.12 μM whereas for doxorubicin is 7.2
μM.
Abstract: This work presents synthesis of α,ω-dithienyl
terminated poly(ethylene glycol) (PEGTh) capable for further chain
extension by either chemical or electrochemical polymeriztion.
PEGTh was characterized by FTIR and 1H-NMR. Further
copolymerization of PEGTh and pyrrole (Py) was performed by
chemical oxidative polymerization using ceric (IV) salt as an oxidant
(PPy-PEGTh). PEG without end group modification was used
directly to prepare copolymers with Py by Ce (IV) salt (PPy-PEG).
Block copolymers with mole ratio of pyrrole to PEGTh (PEG) 50:1
and 10:1 were synthesized. The electrical conductivities of
copolymers PPy-PEGTh and PPy-PEG were determined by four
point probe technique. Influence of the synthetic route and content of
the insulating segment on conductivity and yield of the copolymers
were investigated.
Abstract: Nanostructured catalysts were successfully prepared
by acidification of diatomite and regeneration of FCC spent catalysts.
The obtained samples were characterized by IR, XRD, SEM, EDX,
MAS-NMR (27Al and 29Si), NH3-TPD and tested in catalytic
pyrolysis of biomass (rice straw). The results showed that the similar
bio-oil yield of 41.4% can be obtained by pyrolysis with catalysts at
450oC as compared to that of the pyrolysis without catalyst at 550oC.
The bio-oil yield reached a maximum of 42.55% at the pyrolysis
temperature of 500oC with catalytic content of 20%. Moreover, by
catalytic pyrolysis, bio-oil quality was better as reflected in higher
ratio of H/C, lower ratio of O/C. This clearly indicated high
application potential of these new nanostructured catalysts in the
production of bio-oil with low oxygenated compounds.
Abstract: Two new metal-based anticancer chemotherapeutic
agents, [(Ph2Sn)2(HGuO)2(phen)Cl2] 1 and [(Ph3Sn)(HGuO)(phen)]-
Cl.CH3OH.H2O 2, were designed, prepared and characterized by
analytical and spectral (IR, ESI-Mass, 1H, 13C and 119Sn NMR)
techniques. The proposed geometry of Sn(IV) in 1 and 2 is distorted
octahedral and distorted trigonal-bipyramidal, respectively. Both 1
and 2 exhibit potential cytotoxicity in vitro against MCF-7, HepG-2
and DU-145 cell lines. The intrinsic binding constant (Kb) values of 1
(2.33 × 105 M-1) and 2 (2.46 × 105 M-1) evaluated from UV-Visible
absorption studies suggest non-classical electrostatic mode of
interaction via phosphate backbone of DNA double helix. The Stern-
Volmer quenching constant (Ksv) of 1 (9.74 × 105 M-1) and 2 (2.9 ×
106 M-1) determined by fluorescence studies suggests the groove
binding and intercalation mode for 1 and 2, respectively. Effective
cleavage of pBR322 DNA is induced by 1.Their interaction with
DNA of cancer cells may account for potency.
Abstract: Polyethylene glycol (PEG) is a condensation polymer of ethylene oxide and water. It is soluble in water and in many organic solvents. PEG is used to make emulsifying agents, detergents, soaps, plasticizers, ointments etc. Ethanol (C2H5OH) also known as ethyl alcohol is a well-known organic compound and has wide applications in chemical industry as it is used as a solvent for paint, varnish, in preserving biological specimens, used as a fuel mixed with petrol etc. Though their chemical and physical properties are already studied, still because of their uses in day to day life the authors thought it is better to study some more of their physical properties like ultrasonic velocity and hence adiabatic compressibility, free length, etc. A detailed study of such properties and some excess parameters like excess adiabatic compressibility, excess free volume and few more in the liquid mixtures of these two compounds with PEG as a solute and Ethanol as a solvent at various mole fractions may throw some light on deeper understanding of molecular interaction between the solute and the solvent supported by NMR, IR etc. Hence the present research work is on ultrasonics/allied studies on these two liquid mixtures. Ultrasonic velocity (U), density (ρ) and viscosity (η) at room temperature and at different mole fraction from 0 to 0.055 of ethanol in PEG have been experimentally carried out by the authors. Acoustical parameters such as adiabatic compressibility (β), free volume (Vf), acoustic impedance (Z), internal pressure (πi), intermolecular free length (Lf) and relaxation time (τ) were calculated from the experimental data. We have calculated excess parameters like excess adiabatic compressibility (βE), excess internal pressure (πiE) free length (LfE) and excess acoustic impedance (ZE) etc for these two chosen liquid mixtures. The excess compressibility is positive and maximum around a mole fraction 0.007 and excess internal pressure is negative and maximum at the same mole fraction and longer free length. The results are analyzed and it may be concluded that the molecular interactions between the solute and the solvent is not strong and it may be weak. Appropriate graphs are drawn.
Abstract: The spectroscopic study on 4-(9-anthrylazo) phenol has revealed that the azo dye under study exists in two tautomeric forms which are azo phenol and hydrazo keto forms in ratio of almost (1:1). The azo hydrazone tautomerism was confirmed by the use of IR spectroscopy and HNMR in which the characteristic absorption bands and chemical shifts for both tautomers were assigned.
Abstract: The environmental pollution by heavy metals became
more problematic nowadays. To solve the problem of Cadmium
accumulation in human organs which lead to dangerous effects on
human health, and to determine its concentration, the organic legand
1-phenyl-3-benzoyl-2-thiourea was used to extract the cadmium ions
from its solution. This legand as one of thiourea derivatives was
successfully synthesized. The legand was characterized by NMR and
CHN elemental analysis, and used to extract the cadmium from its
solutions by formation of a stable complex at neutral pH. The
complex was characterized by elemental analysis and melting point.
The concentrations of cadmium ions before and after the extraction
were determined by Atomic Absorption Spectrophotometer (AAS).
The data show the percentage of the extract was more than 98.7% of
the concentration of cadmium used in the study
Abstract: Homogeneous graft copolymerization of methyl methacrylate (MMA) onto cellulose was carried out in N, N – dimethyl acetamide/LiCl (DMAc/LiCl) and dimethyl sulfoxide/ paraformaldehyde (DMSO/PF) solvent system taking ceric ammonium nitrate (CAN), benzoyl peroxide (BPO) and tin (II)-2-ethyl hexanoate [Sn(Oct)2] as initiators. Different grafting parameters like graft yield (GY), grafting efficiency (GE) and total conversion of monomer to polymer (TC) were evaluated at different reaction conditions of temperature, time, and variation of the amount of monomer and initiator. The viscosity average molecular weight of grafted PMMA and number of grafts per cellulose chain were also calculated. The products were characterized by FT-IR and 1H-NMR analyses and possible reaction mechanisms were deduced. Thermal degradation of the grafted products was also studied by thermo-gravimetric analysis (TG) and differential thermo-gravimetry (DTG).
Abstract: High Resolution NMR Spectroscopy offers unique screening capabilities for food quality and safety by combining non-targeted and targeted screening in one analysis.
The objective is to demonstrate, that due to its extreme reproducibility NMR can detect smallest changes in concentrations of many components in a mixture, which is best monitored by statistical evaluation however also delivers reliable quantification results.
The methodology typically uses a 400 MHz high resolution instrument under full automation after minimized sample preparation.
For example one fruit juice analysis in a push button operation takes at maximum 15 minutes and delivers a multitude of results, which are automatically summarized in a PDF report.
The method has been proven on fruit juices, where so far unknown frauds could be detected. In addition conventional targeted parameters are obtained in the same analysis. This technology has the advantage that NMR is completely quantitative and concentration calibration only has to be done once for all compounds. Since NMR is so reproducible, it is also transferable between different instruments (with same field strength) and laboratories. Based on strict SOP`s, statistical models developed once can be used on multiple instruments and strategies for compound identification and quantification are applicable as well across labs.
Abstract: Pure phase gallosilicate nitrite sodalite has been synthesized in a single step by low temperature (373 oK) hydrothermal technique. The product obtained was characterized using a combination of techniques including X-ray powder diffraction, IR, Raman spectroscopy, SEM, MAS NMR spectroscopy as well as thermogravimetry. Sodalite with an ideal composition was obtained after synthesis at 3730K and seven days duration using alkaline medium. The structural features of the Na8[GaSiO4]6(NO2)2 sodalite were investigated by IR, MAS NMR spectroscopy of 29Si and 23Na nuclei and by Reitveld refinement of X-ray powder diffraction data. The crystal structure of this sodalite has been refined in the space group P 4 3n; with a cell parameter 8.98386Å, V= 726.9 Å, (Rwp= 0.077 and Rp=0.0537) and Si-O-Ga angle is found to be 132.920 . MAS NMR study confirms complete ordering of Si and Ga in the gallosilicate framework. The surface area of single entity with stoichiometry Na8[GaSiO4]6(NO2)2 was found to be 8.083 x10-15 cm2/g.
Abstract: A new approach to predict the 3D structures of proteins by combining the knowledge-based method and Molecular Dynamics Simulation is presented on the chicken villin headpiece subdomain (HP-36). Comparative modeling is employed as the knowledge-based method to predict the core region (Ala9-Asn28) of the protein while the remaining residues are built as extended regions (Met1-Lys8; Leu29-Phe36) which then further refined using Molecular Dynamics Simulation for 120 ns. Since the core region is built based on a high sequence identity to the template (65%) resulting in RMSD of 1.39 Å from the native, it is believed that this well-developed core region can act as a 'nucleation center' for subsequent rapid downhill folding. Results also demonstrate that the formation of the non-native contact which tends to hamper folding rate can be avoided. The best 3D model that exhibits most of the native characteristics is identified using clustering method which then further ranked based on the conformational free energies. It is found that the backbone RMSD of the best model compared to the NMR-MDavg is 1.01 Å and 3.53 Å, for the core region and the complete protein, respectively. In addition to this, the conformational free energy of the best model is lower by 5.85 kcal/mol as compared to the NMR-MDavg. This structure prediction protocol is shown to be effective in predicting the 3D structure of small globular protein with a considerable accuracy in much shorter time compared to the conventional Molecular Dynamics simulation alone.
Abstract: A homologous series of aromatic esters, 4-nalkanoyloxybenzylidene-
4--bromoanilines, nABBA,
consisting of two 1,4-disubstituted phenyl cores and a Schiff
base central linkage was synthesized. All the members can be
differed by the number of carbon atoms at terminal
alkanoyloxy chain (CnH2n-1COO-, n = 2, 6, 18). The molecular
structure of nABBA was confirmed with infrared
spectroscopy, nuclear magnetic resonance (NMR)
spectroscopy and electron-ionization mass (EI-MS)
spectrometry. Mesomorphic properties were studied using
differential scanning calorimetry and polarizing optical
microscopy.
Abstract: Water borne polyurethane (PU) based on newly prepared hyperbranched poly (amine-ester) (HBPAE) was applied and evaluated as organic coating material. HBPAE was prepared through one-pot synthesis between trimethylol propane as a core and AB2 branched monomer which was obtained via Michal addition of methyl methacrylate (MMA) and diethanol amine (DEA). PU was prepared from HBPAE using different ratios of toluene diisocyanate (TDI) to form cured coating film. The prepared HBPAE was characterized using; GPC, FT-IR and 1H-NMR. The mechanical properties (impact, hardness, adhesion, and flexibility), thermal properties (DSC and TGA) and chemical resistance of the applied film were estimated. The results indicated 50% of TDI is the selected ratio. This formulation represents a promising candidate to be used as coating material.
Abstract: Protein-protein interactions (PPI) play a crucial role in many biological processes such as cell signalling, transcription, translation, replication, signal transduction, and drug targeting, etc. Structural information about protein-protein interaction is essential for understanding the molecular mechanisms of these processes. Structures of protein-protein complexes are still difficult to obtain by biophysical methods such as NMR and X-ray crystallography, and therefore protein-protein docking computation is considered an important approach for understanding protein-protein interactions. However, reliable prediction of the protein-protein complexes is still under way. In the past decades, several grid-based docking algorithms based on the Katchalski-Katzir scoring scheme were developed, e.g., FTDock, ZDOCK, HADDOCK, RosettaDock, HEX, etc. However, the success rate of protein-protein docking prediction is still far from ideal. In this work, we first propose a more practical measure for evaluating the success of protein-protein docking predictions,the rate of first success (RFS), which is similar to the concept of mean first passage time (MFPT). Accordingly, we have assessed the ZDOCK bound and unbound benchmarks 2.0 and 3.0. We also createda new benchmark set for protein-protein docking predictions, in which the complexes have experimentally determined binding affinity data. We performed free energy calculation based on the solution of non-linear Poisson-Boltzmann equation (nlPBE) to improve the binding mode prediction. We used the well-studied thebarnase-barstarsystem to validate the parameters for free energy calculations. Besides,thenlPBE-based free energy calculations were conducted for the badly predicted cases by ZDOCK and ZRANK. We found that direct molecular mechanics energetics cannot be used to discriminate the native binding pose from the decoys.Our results indicate that nlPBE-based calculations appeared to be one of the promising approaches for improving the success rate of binding pose predictions.
Abstract: Water 2H NMR signal on the surface of nano-silica material, MCM-41, consists of two overlapping resonances. The 2H water spectrum shows a superposition of a Lorentzian line shape and the familiar NMR powder pattern line shape, indicating the existence of two spin components. Chemical exchange occurs between these two groups. Decomposition of the two signals is a crucial starting point for study the exchange process. In this article we have determined these spin component populations along with other important parameters for the 2H water NMR signal over a temperature range between 223 K and 343 K.