Effects of some diacid, diamine and dinitro aromatic compounds on the structure and activity of adenosine deaminase (ADA) were investigated by UV-Vis spectrophotometry in 50 mM phosphate buffer at pH = 7.5 and 27 ${^{\circ}C}$ and molecular docking studies. The results showed that all tested ligands are showing inhibition; five ligands are uncompetitive and other two ligands are mixed of competitive and noncompetetive inhibitors with majority of competitive behavior. For the later case analysis was done based on competitive inhibition. Diacids have larger size and higher inhibition constant ($K_I$) relative to others. A logical correlation between calculated free energy of binding and experimental values was obtained for un-competitive. Experimental and calculated data showed that competitive inhibitors are distributed near the active site of enzyme and form several cluster of ranks, whereas uncompetitive inhibitors bind to the enzyme-substrate complex and distributed far from the active site. Results of structure-activity relationship showed that, larger, more hydrophobe, less spherical and more aromatic ligands have higher inhibition constants.

A facile and efficient synthetic route has been developed for the polyhydroquinoline via four component reactions of aldehydes, dimedone, ethyl acetoacetate and ammonium acetate in the presence of catalytic amount of scolecite in ethanol at 70 ${^{\circ}C}$ through Hantzsch reaction. This method gives remarkable advantages such as simple work-up procedure, environmentally friendly, inexpensive, non-toxic and recyclable catalyst, shorter reaction time along with excellent yields.

Prebiotic isomaltooligosaccharide preparations contain $\alpha$-D-glucooligosaccharides comprising isomaltooligosaccharides (IMOs) and non-prebiotic maltooligosaccharides (MOs). They are both glucose oligosaccharides characterized by their degree of polymerization (DP) value (from 2 to $\sim$10), linkages types and positions (IMOs: $\alpha$-(1$\rightarrow$2, 3, 6 and in a lower proportion internal 1$\rightarrow$4) linkages, MOs: α-(1$\rightarrow$4) linkages). Their structure is the key factor for their prebiotic potential. In order to determine and elucidate the exact structure of unknown IMOs and MOs, unambiguous assignments of $^{13}C$ and $^1H$ chemical shifts of commercial standards, representative of IMOs and MOs diversity, have been determined using optimized standard one and two-dimensional experiments such as $^1H$ NMR, $^{13}C$ NMR, APT and ${^1}H-{^1}H$ COSY, TOCSY, NOESY and <$^1H-{^{13}}C$ heteronuclear HSQC, HSQC-TOCSY, and HMBC. Here we point out the differential effect of substitution by a glucose residue at different positions on chemical shifts of anomeric as well as ring carbons together with the effect of the reducing end configuration for low DP oligosaccharides and diasteroisotopic effect for H-6 protons. From this study, structural $^{13}C$ specific spectral features can be identified as tools for structural analysis of isomaltooligosaccharides.

Direct methylation behaviors of 20 amino acids with tetramethylammonium hydroxide (TMAH) were studied under diluted conditions with silica. Amino acid concentration was controlled by dilution with silica ($SiO_2$) and the molar ratios of amino acid/silica were 0.20, 0.50, and 2.0. The molar ratios of amino acid/TMAH (0.51 - 4.64) also varied. It was found that arginine, asparagine, aspartic acid, cysteine, glutamic acid, and glutamine did not generate any directly methylated pyrolysis products, whereas alanine, glycine, isoleucine, leucine, methionine, phenylanaline, valine, and proline generated all the directly methylated pyrolysis products. Tri- and tetra methylated products of lysine consisted of two types. Histidine and threonine hardly generated the partly methylated products. Mono- and dimethylated products of serine, tryptophan, and tyrosine were not observed. Relative intensities of the methylated products varied with the amino acid concentration, TMAH concentration, and pyrolysis temperature. Direct methylation behaviors of amino acids were explained by the structural characteristics of amino acids.

The structures of 1,n-alkanedithiol (n = 2, 4, 6, 8, 10) self-assembled monolayers (SAMs) on a Au(111) substrate were investigated by electrochemical measurements and theoretical calculations. The results of the experimental techniques indicated that the dithiols, except n = 2, showed an upright molecular structure in the SAMs, in which alkanedithiols were bound to the Au surface via only one thiol functionality and the other one faced up to the air. The results also suggested that the formed dithiol SAMs were densely packed and highly oriented. Except ethanedithiol, which was thought to form a bilayer, the reductive desorption peak potentials of 1,n-alkanedithiol (n = 4, 6, 8, 10) SAMs were more negative than those of the corresponding monothiol ones in 0.1 M KOH solutions. This illustrates that the dithiol SAMs had higher stability than the corresponding monothiol ones. The major part of the high stability may be attributed to the van der Waals interaction among the sulfur atoms on top of the dithiol SAMs. The molecular modeling calculation showed that the structures of dithiol SAMs were similar to those of the corresponding monothiol SAMs and that all the dithiol SAMs, except ethanedithiol, were more stable than the corresponding monothiol SAMs. The calculated energy differences between dithiol and monothiol SAMs decreased with the increment of alkyl-chain length.

The condensation of cyclic ketone with aromatic aldehydes in the presence of ammonium acetate under ethanol media affords the corresponding 5-aryl-7,8,13,14-tetrahydrodibenzo[a,i]phenanthridine with excellent yield. This mild and efficient procedure with high yield is also applied to the synthesis of 2,4-diaryl-6,7-benzo-3-azabicyclo- [3.3.1]nonan-9-ones and ${\alpha},{\alpha}{$’-bis(substituted benzylidene)cycloalkanones.

The lattice vibration and crystal structure of alkaline earth metal-substituted $RuSr_{1.9}A_{0.1}GdCu_{2}O_{8}$ (A = Ca, Sr, and Ba) have been investigated with micro-Raman spectroscopy. The present $RuSr_{1.9}A_{0.1}GdCu_{2}O_{8}$ materials show not only several weak Raman peaks corresponding to the vibrations of $O_{Cu}$ and $O_{Ru}$ but also strong characteristic phonon lines related to $O_{Sr}$ vibration mode. A comparison between the frequency of $O_{Sr}$ vibration and the bond distances of (Ru$O_{Sr}$) and (Cu‒$O_{Sr}$) in the present ruthenocuprates reveals that the vibration energy of $O_{Sr}$ is mainly dependent on the bond distance of (Ru‒$O_{Sr}$). The peak splitting of the $O_{Sr}$ phonon lines was observed for the unsubstituted $RuSr_{1.9}A_{0.1}GdCu_{2}O_{8}$, suggesting the existence of two different (Ru‒$O_{Sr}$) bond distances. Such a peak splitting caused by the appearance of low-energy shoulder reflects the presence of internal charge transfer pathway from the $RuO_2$ plane to the superconductive $CuO_2$ one. After the substitution of Sr with Ca or Ba, the low-energy shoulder peak of $O_{Sr}$ vibration becomes suppressed, underscoring the depression of internal charge transfer between the $RuO_2$ and $CuO_2$ planes. The weakened role of $RuO_2$ layer as charge reservoir in the $RuSr_{1.9}A_{0.1}GdCu_{2}O_{8}$8 (A = Ca, Ba) would be responsible for the depression of $T_c$ upon the Ca/Ba substitution.

The first total synthesis of naturally occurring prorepensin with a bis-geranylated chalcone has been achieved by a convergent sequence. The key strategy involved in the synthesis of prorepensin was chalcone formation by aldol condensation of the corresponding geranylated acetophenone with geranylated benzaldehyde.

Carbonation of $Mg(OH)_2$ at 300 ${^{\circ}C}$ was studied by Infrared spectroscopy. Dehydroxylation and carbonation reactions were carried out in consecutive manner via 2-step procedure. Unidentate carbonates were produced only on defective surface of MgO in situ generated by dehydroxylation of $Mg(OH)_2$$Mg(OH)_2$${^{\circ}C}$ was proposed.

In this work, we describe a new sensor that specifically responds to biothiols, i.e., glutathione (GSH), in solution. An electrochemical transducing strategy was utilized and cyclic voltammetry (CV) was employed to monitor the presence of GSH in real time. Our approach harnessed self-assembled monolayers (SAMs) on gold consisting of an alkanethiolate which was terminated by electroactive quininoid moiety. Prior to thiol molecule treatment, the characterisitc reversible redox peaks of the electroactive quininoid group was observed, while the reduction peak was dramatically shifted upon a treatment of GSH. This sensor showed the capability to detect the GSH in solution in the range of 1 mM $\sim$ 100 aM. We believe that this strategy will provide an important tool for accurate, sensitive, rapid, and low-cost determination of GSH.

Presented are the formation of iron oxide layers on evaporator tubes in an actual fossil power plant operated under all volatile treatment (AVT) condition and an experimental simulation of iron oxide formation in the presence of ferrous and ferric ions. After actual operations for 12781 and 36326 hr in the power plant, two iron oxide layers of magnetite on the evaporator tubes were found: a continuous inner layer and a porous outer layer. The experimental simulation (i.e., artificial corrosion in the presence of ferrous and ferric ions at 100 ppm level for 100 hr) reveals that ferrous ions turn the continuous inner oxide layer on tube metal to cracks and pores, while ferric ions facilitate the production of porous outer oxide layer consisting of large crystallites. Based on a comparison of the oxide layers produced in the experimental simulation with those observed on the actually used tubes, we propose possible routes for oxid layer formation schematically. In addition, the limits of the proposed corrosion routes are discussed in detail.

The effect of $LaF_3$ coating on the structural and electrochemical properties of $Li[Ni_{0.3}Co_{0.4}Mn_{0.3}]O_{2}$ cathodes was investigated using XRD, SEM, TEM, and a cycler. The coating layer consisted of nano-sized particles attached nonuniformly to the surface of pristine powder. Despite the surface coating treatment, phase difference by $LaF_3$ coating was not detected. The discharge capacities of coated electrodes were a little lower than that of pristine sample at a 1 C rate. However, as the C rate increases, the capacity retention of the coated sample becomes obviously superior to that of the pristine sample. The cyclic performances of the electrodes in the voltage range of 4.8 $\sim$ 3.0 V were also improved by the surface coating. Such enhancement is attributed to the presence of the $LaF_3$ coating layer, which effectively suppressd the reaction between electrodes and electrolytes on the surface of the $Li[Ni_{0.3}Co_{0.4}Mn_{0.3}]O_{2}$ electrode.

Aging phenomena of plasma polymer films were studied by using the surface analysis techniques of contact angle measurement, X-ray photoelectron spectroscopy (XPS), time-of-flight secondary ion mass spectrometry (TOFSIMS), and atomic force microscopy (AFM). The polymer films were grown on an aluminum substrate by using a plasma polymerization method from a gas mixture of acetylene and helium, and the films were subsequently modified to have a hydrophilic surface by oxygen plasma treatment. Aging of the polymer films was examined by exposing the samples to water and air environments. The aging process increased the hydrophobicity of the surface, as revealed by an increase in the advancing contact angle of water. XPS analysis showed that the population of oxygen-containing polar groups increased due to the uptake of oxygen during the aging, whereas TOF-SIMS analysis revealed a decrease in the polar group population in the uppermost surface layer. The results suggest that the change in surface property from hydrophilic to hydrophobic nature results from the restructuring of polymer chains near the surface, rather than compositional change of the surface. Oxidative degradation may enhance the mobility and the restructuring process of polymer chains.

Hexamer cluster of N,N-dimethylformamide(DMF) based on the crystal structure was investigated for the equilibrium structure, the stabilization energies, and the vibrational properties in the density functional force field. The geometry (point group $C_i$) of fully optimized hexamer clustered DMF shows quite close similarity to the crystal structure weakly intermolecular hydrogen bonded each other. Stretching force constants for intermolecular hydrogen bonded methyl and formyl hydrogen atoms with nearby oxygen atom, methyl C–H${\cdots}$O and formyl C–H${\cdots}$O, were obtained in 0.055 $\sim$ 0.11 and $\sim$ 0.081 mdyn/$\AA$, respectively. In-plane bending force constants for hydrogen bonded methyl hydrogen atoms were in 0.25 $\sim$ 0.33, and for formyl hydrogen $\sim$ 0.55 mdynÅ. Torsion force constants through hydrogen bonding for methyl hydrogen atoms were in 0.038 $\sim$ 0.089, and for formyl hydrogen atom $\sim$ 0.095 mdynÅ. Calculated Raman and infrared spectral features of single and hexamer cluster represent well the experimental spectra of DMF obtained in the liquid state. Noncoincidence between IR and Raman frequency positions of stretching C=O, formyl C–H and other several modes was interpreted in terms of the intermolecular vibrational coupling in the condensed phase.

$LiNi_{0.5-x}Co_{2x}Mn_{0.5-x}O_{2}$ (x = 0, 0.1, 1/6, 1.2, 0.3) were synthesized by the solid-state reaction method. The crystal structure was analyzed by X-ray powder diffraction and Rietveld refinement. $LiNi_{0.5-x}Co_{2x}Mn_{0.5-x}O_{2}$ samples give single phases of hexagonal layered structures with a space group of R-3m for x = 0.1, 1/6, 0.2, and 0.3. The lattice constants of a and c-axis were decreased with the increase in Co contents in samples. The thickness of MO2 slab was decreased and inter-slab distance was increased with the increase in Co contents in $LiNi_{0.5-x}Co_{2x}Mn_{0.5-x}O_{2}$. According to XPS analysis, the valence states of Mn, Co, and Ni in the sample are mainly +4, +3, and +3, respectively. The discharge capacity of 202 mAh/g at 0.1C-rate in the potential range of 4.7 - 3.0 V was obtained in $LiNi_{0.3}Co_{0.4}Mn_{0.3}O_2$ sample, and $LiNi_{0.4}Co_{0.2}Mn_{0.4}O_2$ gives excellent cycle performance in the same potential range.

The unequivocal solid-state structure and stereochemistry of the hetaryl leuco-TAM dye, 2,2’-(2-phenyl propane- 1,3-diylidene) bis(1,3,3- trimethylindoline) derivatives were established using X-ray single crystal analysis. The X-ray crystal analysis showed that the (Z, E)-isomers only formed stereoselectively, with a so-called “threebladed propeller” conformation, from the reaction of a Fischer base and benzaldehyde derivatives. These isomers were stacked in a juxtaposition to form a dimer or a double dimer, adopting either a triclinic, with P-1, or monoclinic crystal system with a space group P21/n in the unit cell of the crystal.

FeOOH/$TiO_2$, a heterojunction structure between FeOOH and $TiO_2$, was prepared by covering the surface of the $\sim$100-nm-sized FeOOH particles with Degussa P25 by applying maleic acid as an organic linker. Under visible light irradiation (${\lambda}{\geq}$ 420 nm), FeOOH/$TiO_2$ showed a notable photocatalytic activity in removal of gaseous 2-propanol and evolution of $CO_2$. It was found that FeOOH reveals a profound absorption in the spectral range of 400 - 550 nm, and its valence band (VB) level is located relatively lower than that of $TiO_2$. The considerable photocatalytic efficiency of the FeOOH/$TiO_2$ under visible light irradiation was therefore deduced to be caused by the hole transfer between the VB of FeOOH and $TiO_2$.

Using Coulomb-Yukawa like correlated interaction potentials of integer and noninteger indices the series expansion formulae in terms of multicenter overlap integrals of three complete orthonormal sets of ${\psi}^{\alpha}$‒exponential type orbitals and linear combination coefficients of molecular orbitals are established for the potential of electrostatic field produced by the charges of molecule, where $\alpha$ = 1, 0, ‒1, ‒2,${\cdots}$. The formulae obtained can be useful for the study of interaction between atomic--molecular systems containing any number of closed and open shells when the ${\psi}^{\alpha}$‒exponential type basis functions and Coulomb-Yukawa like correlated interaction potentials are used in the Hartree-Fock-Roothaan and explicitly correlated approximations. The final results are valid for the arbitrary values of parameters of correlated interaction potentials and orbitals. As an example of application, the calculations have been performed for the potential energy of interaction between electron and molecule $H_2O$ using combined Hartree-Fock-Roothaan equations suggested by the author.

To identify a non-acylguanidine NHE-1 inhibitor, an acylguanidne group was replaced with an imidazole group in the potent NHE-1 inhibitors with furan or benzothiphene core template, found from our previous studies. We synthesized and biologically evaluated 4-heteroaryl-2-amino-5-methylimidazole derivatives. All those imidazole compounds (16-18) represented the potent NHE-1 inhibitory activities, similar to the corresponding acylguanidine compounds.

2'($\beta$)-Hydroxymethylated adenosine is a potent and selective inhibitor of hepatitis C virus (HCV) replication. It targets the RNA-dependent RNA polymerase of HCV, NS5B. Synthesis and antiviral evaluation of carbocyclic versions are described. The cyclopentene intermediate ($9\beta$) was successfully synthesized through sequential Johnson-Claisen orthoester rearrangement and ring-closing metathesis (RCM). Coupling of bases via a Pd(0) catalyst, selective dihydroxylation, and desilylation yielded the target nucleoside analogues. The compounds 17 and 18 were assayed for their ability to inhibit HCV RNA replication in a subgenomic replicon Huh7 cell line and showed moderate antiviral activity with toxicity up to 20.0 and 24.7 ${\mu}g/mL$, respectively.

JHL45, a novel immune modulator for anti-atopic dermatitis and allergic airway disease, was synthesized from decursin isolated from Angelica gigas. In order to conduct a pharmacokinetic study of JHL45, an analytical method, ideally one that uses a minimal amount of biological sample must first be validated. In this study, a HPLC-MS/MS method was developed and validated for the quantification of JHL45 and its major metabolite, (+)-decursinol, from 10 ${\mu}L$ of rat plasma. JHL45 was stable under the analysis conditions, and intra- and inter-day accuracies exceeded 90.06%, with a precision variability ${\leq}$ 13.16% for each analyte. The mean values for Cmax, AUC8h, half-life of JHL45 in rats after intravenous administration of 5 mg/kg JHL45 were 24.59 μg/mL, 10.02 ${\mu}g{\cdot}h/mL$, and 1.88 h, respectively. The validated method herein will be useful for further pharmacokinetic studies of JHL45, as well as in preclinical and clinical phases.

In this present paper, we prepared $MWCNT/TiO_2$ composites by using pre-oxidized multi-walled carbon nanotubes (MWCNTs) with different titanium alkoxide precursors in benzene solvent. The composites were comprehensively characterized by BET surface area, scanning electron microscopy (SEM), transmission electron microscopy (TEM), X-ray diffraction (XRD), energy dispersive X-ray analysis (EDX) and UV-Vis absorption spectroscopy. The photoactivity of the prepared materials, under UV irradiation, was tested using methylene blue (MB) in aqueous solution. Finally, according to the results of MB removal experiment, it can be considered that the MB degradation infect mainly caused by photocatalytic effect of $TiO_2$. Furthermore, the bactericidal test of the composites was also determined. It was indicated that $MWCNT/TiO_2$ composites with sunlight had greater effectiveness for B. cereus, S. aureus and E. coli than any other experimental conditions.

In this study, a novel phosphorus-containing flame retardant copolymer of spirocyclic pentaerythritol di(phosphate monochloride) and bisphenol S (SPD-BS) was successfully synthesized and used as a flame retardant in diglycidyl ether of bisphenol A (DGEBA) epoxy resins. The chemical structure of the SPD-BS was characterized using FT-IR and $^1H$ NMR spectra. The thermal properties were investigated by differential scanning calorimetry (DSC) and thermogravimetric analysis (TGA). The effects of SPD-BS and nano-$CaCO_3$ on the flame-retardant properties of DGEBA/SPD-BS systems were evaluated by measurement of the burning rate. As a result, the thermal stabilities of the DGEBA/SPD-BS systems were decreased with increasing SPD-BS content. The flame-retardant properties and char yields of the systems were significantly increased when SPD-BS content increased. The synergism of nano-$CaCO_3$ incorporation on flame retardancy was found for the DGEBA/SPD-BS systems.

Cold shock proteins (Csps) are a subgroup of the cold-induced proteins on reduction of the growth temperature below the physiological temperature. They preferentially bind to single-stranded nucleic acids to translational regulation via RNA chaperoning. Csp plays important role in cold adaptations for the psychrophilic microorganism. Recently, Cold shock protein from psychrophilic bacteria, Colwellia psychrerythraea (CpCsp) has been identified. Three dimensional structures of a number of Csps from various microorganisms have been solved by NMR spectroscopy or X-ray crystallography, but structures of psychrophilic Csps were not studied yet. Therefore, cloning and purification protocols for further structural study of psychrophilic Csp have been optimized in this study. CpCsp was expressed in E. coli with pET-11a vector system and purified by ion exchange, size exclusion, and reverse phase chromatography. Expression and purification of CpCsp in M9 minimal media was carried out and $^{15}N$-labeled proteins with high purity over 90% was obtained. Further study will be carried out to investigate the tertiary structure and dynamics of CpCsp.

In borohydride-protected nanosilvers in laponite sol, the silver particles aggregate to form short chains and a dumbbell shape. The $^{1}H$ NMR measurements in this study represent, to our knowledge, the first observation of proton resonances of borohydride-protected nanosilvers in aqueous solution. Borohydride on nanosilver can be exchanged with 11-mercaptoundecanoic acid (MUA) or trioctylphosphine (TOP). Transmission electron microscopy and UV-Vis spectroscopy data show that the number of aggregated silver nanoparticles decreases upon addition of aforementioned ligands due to the formation of silver MPCs (monolayer-protected clusters). Adsorption of MUA or TOP on nanosilver is confirmed through the observation of broad proton resonances of MPCs in $^{1}H$ NMR spectra.

A breed of cattle, i.e., Korean cattle (Hanwoo), was identified based on the DNA mobilities of their microsatellites (MSs) by capillary gel electrophoresis (CGE) with a laser-induced fluorescence (LIF) detector. The MS markers were used for the accurate identification of species-specific genes. The DNA mobilities of the MS markers of Hanwoo and Holstein were measured using a CGE system with a fused-silica capillary (inner diameter of 75 ${\mu}m$, outer diameter of 365 ${\mu}m$, and total length of 50 cm). The capillary was dynamically coated with 1.0% (w/v) polyvinylpyrrolidone ($M_r$ = 1,000,000) and then filled with a mixture of 1.3% (w/v) poly(ethylene oxide) ($M_r$ = 600,000) and 1.9% (w/v) poly(ethylene oxide) (Mr = 8,000,000) as a sieving gel matrix. The species-specific genes of Hanwoo and Holstein were clearly distinguished within 33 min. This CGE assay technique is expected to be a useful analytical method for the fast and accurate identification of breeds of cattle.

Photodissociation of nitrous oxide near 203 nm has been studied by a combination of high resolution slice ion imaging technique and (2+1) resonance-enhanced multiphoton ionization (REMPI) spectroscopy of $N_2(X^1{{\Sigma}_g}^+)$ via the (a″$^1{{\Sigma}_g}^+$) state. We have measured the recoil velocity and angular distributions of $N_2$ fragments by ion images of the state-resolved photofragments. The $N_2$ fragments were highly rotationally excited and the NN-O bond dissociation energy was determined to be 3.635 eV. Also, we investigated the photofragment images from the photodissociation of $N_2O$ clusters with various stagnation pressures.

A new algorithm for determining noise level is proposed for more reliability in interpreting spectral data for complex Fourier transform ion cyclotron resonance (FTICR) mass spectra of petroleum. In the new algorithm, a moving window with a fixed number of data points was adopted, instead of a fixed m/z width. In the analysis of petroleum, it was found that a moving window of 50,000 or more data points was optimal. This optimized automated peak picking performed well even with frequency-dependant noise in the mass spectrum. Additionally, this fast, automated peak picking algorithm was suitable for the analysis of a large set of samples.

Controlled reduction of silver alkylcarbamate complexes with hydrogen gas was investigated as a facile synthetic method for high concentrations of silver nanocolloids in organic solvent. Polyvinylpyrrolidone (PVP) was used to stabilize the silver colloids obtained from the chemical reduction. To determine optimum conditions for preparation of the stable and controlled silver colloids with the narrowest particle size and distribution, a large number of experiments were carried out involving variations in the concentrations of the silver 2-ethylhexylcarbamate (Ag-EHCB) complex, PVP, and 2-propanol. The initial colloid had a mean particle diameter between 5$\sim$50 nm, as measured by transmission electron microscopy, and exhibited a sharp absorption band in the UV region with a maximum size near 420 nm. After treatment with a reducing agent, the colloids were characterized by ultraviolet-visible spectroscopy, X-ray diffraction, and high-resolution transmission electron microscopy.

This paper reports the example of headspace mulberry paper bag micro solid phase extraction (HS-MPB-$\mu$-SPE) as a new sampling method for the determination of volatile flavor composition of coriander seeds. Adsorption efficiencies between two configurations of mulberry paper bag were compared, and several parameters affecting the HS-MPB-$\mu$-SPE were investigated and optimized. The optimized technique uses an adsorbent (Tenax TA, 0.1 mg) contained in a mulberry paper bag of front configuration where fine surface was outside, and minimal amount of organic solvent (0.6 mL). Linalool and $\gamma$-terpinene were found as abundant flavor compounds from coriander seeds. The limit of detection (LOD) and the limit of quantitation (LOQ) for linalool of major flavor in coriander seeds were 10.3 ng/mL and 34.4 ng/mL, respectively. The proposed method showed good reproducibility and good recovery. The HS-MPB-$\mu$-SPE is very simple to use, inexpensive, requires small sample amounts and solvent consumption. Because the solvent for extraction is reduced to only a very small volume, there is minimal waste or exposure to toxic organic solvent and no further concentration step.

The synthesis of a novel superabsorbent hydrogel with natural hybrid backbone via graft copolymerization of acrylamide (AAm) onto kappa-carrageenan (kC, as a polysaccharide) and gelatin (as a protein) under classic thermal conditions is described. The Taguchi method as a strong experimental design tool was used for synthesis optimization. A series of hydrogels were synthesized by proposed conditions of Qualitek-4 Software. Considering the results of 9 trials according to analysis of variance (ANOVA), optimum conditions were proposed. The swelling behavior of optimum hydrogel was measured in various solutions with pH values ranging from 1 to 13. In addition, swelling kinetics, swelling in various organic solvents, various salt solutions and On–Off switching behavior were investigated. The hydrogel formation was confirmed by Fourier transform infrared spectroscopy (FTIR) and thermogravimetrical analysis (TGA). Surface morphology of the synthesized hydrogels was assessed by scanning electron microscope (SEM).

Due to the importance of isoflavone content in soybean extracts, the microwave-assisted process (MAP) was compared to the conventional extraction methods. For comparison of the three methods, all extraction parameters (solvent, sample to solvent ratio, temperature, etc.) were kept the same; the microwave extractor was operated at 187.5 W with an emission frequency of 2450 MHz under atmospheric pressure conditions and the extractions were carried out at 75 ${^{\circ}C}$ for 3 min while the conventional reflux was at 75 ${^{\circ}C}$ for 3 h. Total yield and crude isoflavone content were determined by ultraviolet spectrophotometric and compared with the three methods. Results indicated that the MAP was comparable to the conventional method in its capability to extract target compounds without causing any degradation; in addition it dramatically reduced the extraction time from 3 h to a few minutes, suggesting that it can be an alternative technique to the time-consuming conventional reflux method.

Effects of representative group II and transition metal ions on the stability of the $poly(dA){\cdot}[poly(dT)]_2$ triplex were investigated by the van’t Hoff plot constructed from a thermal melting curve. The transition, $poly(dA){\cdot}[poly(dT)]_2\;{\rightarrow}\;poly(dA){\cdot}poly(dT)\;+\;poly(dT)$, was non-spontaneous with a positive Gibb’s free energy, endothermic (${\Delta}H^{\circ}$ > 0), and had a favorable entropy change (${\Delta}S^{\circ}$ > 0), as seen from the negative slope and positive y-intercept in the van’t Hoff plot. Therefore, the transition is driven by entropy change. The $Mg^{2+}$ ion was the most effective at stabilization of the triplex, with the effect decreasing in the order of $Mg^{2+}\;>\;Ca^{2+}\;>\;Sr^{2+}\;>\;Ba^{2+}$. A similar stabilization effect was found for the duplex to single strand transition: $poly(dA){\cdot}poly(dT)\;+\;poly(dT)\;→\;poly(dA)\;+\;2poly(dT)$, with a larger positive free energy. The transition metal ions, namely $Ni_{2+},\;Cu_{2+},\;and\;Zn_{2+}$, did not exhibit any effect on triplex stabilization, while showing little effect on duplex stabilization. The different effects on triplex stabilization between group II metal ions and the transition metal ions may be attributed to their difference in binding to DNA; transition metals are known to coordinate with DNA components, including phosphate groups, while group II metal ions conceivably bind DNA via electrostatic interactions. The $Cd_{2+}$ ion was an exception, effectively stabilizing the triplex and melting temperature of the third strand dissociation was higher than that observed in the presence of $Mg_{2+}$, even though it is in the same group with $Zn_{2+}$. The detailed behavior of the $Cd_{2+}$ ion is currently under investigation.

A $Pd(OAc)_2/(o-MeOPh)_3P$ system has been developed for the catalytic Suzuki coupling of aryl bromides with arylboronic acids. Our catalyst system covers a broad spectrum of commonly available arylboronic acids and aryl bromides to provide biaryls in very good yields. The catalyst system works very well in the synthesis of sterically hindered biaryls.

The polymer blends containing polypyrrole (PPy) and the sulphonic acids such as β-naphthalene sulfonic acid (NSA), camphor sulfonic acid (CSA), and dodecylbenzenesulfonic acid (DBSA) were synthesized by in situ deposition technique in an aqueous media using ammonium per sulfate (APS) as an initiator. The obtained films were characterized by scanning electron microscopy (SEM), and the thermal behavior of these polymer blends was analyzed by thermogravimetric analysis (TGA) and differential scanning calorimetry (DSC). The temperature-dependent (DC) conductivity of the obtained films shows a semiconducting behavior with a negative temperature coefficient of resistivity (TCR). The conductivity data were also analyzed through Mott’s equation, which provides the variable range hopping model in three dimensions. The parameters such as density of states at the Fermi energy, hopping energy, and hopping distance were calculated for PPy, PPy-NSA, PPy-CSA, and PPy-DBSA films, and the data were compared.

5-$HT_{3}$ receptor;5-$HT_{3A}$ receptor channel activity;Novel 5-$HT_{3}$ receptor channel current blockers;Chlorophenyl substituted piperazinylethylaminomethylpyrazoles; The 5-$HT_{3A}$ receptors are one of ligand-gated ion channels and are known to be involved in visceral pain, anxiety, or anticancer agent-induced nausea and vomiting. In present study, we designed novel skeletons based on the developed 5-$HT_{3}$ receptor antagonists and evaluated their effects on 5-$HT_{3A}$ receptor channel currents ($I_{5-HT}$) of a series of pyrazole derivatives having N-chlorophenylpiperazine functionality (6-9). We found that most of N-p-chlorophenyl substituted piperazinyl-pyrazole derivatives (7b, 7c, 7e and 7h) exhibited the high potency for the inhibition of $I_{5-HT}$, whereas the compound without chloride (6) or with m-chlorophenyl group (a serious of 8 and 9) showed the low potency. These result indicate that p-chlorophenyl group is might play an important role for increasing the inhibitory potency on $I_{5-HT}$.

$CuInS_{2}$ nanoparticles were synthesized by a simple sonochemical method; First, Cu nanoparticles were prepared from $CuInS_{2}$ in methanol solution by a one pot reaction through the sonochemistry under multibubble sonoluminescence (MBSL) conditions. Second, the resulting Cu nanoparticles were treated with $InCl_3{\cdot}4H_2O$ and $CH_3CSNH_2$ (thioacetamide) at the same MBSL conditions to synthesize $In_2S_3$-coated Cu nanoparticles in methanol solution. Then, they were transformed into $CuInS_{2}$ (CIS) nanoparticles of 20 $\sim$ 40 nm size in diameter by thermal heating at 300 ${^{\circ}C}$ for 2 hr. The prepared CIS nanoparticles, of which band gap is 1.44 eV, were investigated by X-ray diffractometer, UV-Vis spectrophotometer, inductively coupled plasma spectrometer, and high resolution-transmission electron microscope.

The use of the classification and regression tree (CART) methodology was studied in a quantitative structure-activity relationship (QSAR) context on a data set consisting of the binding affinities of 39 imidazobenzodiazepines for the α1 benzodiazepine receptor. The 3-D structures of these compounds were optimized using HyperChem software with semiempirical AM1 optimization method. After optimization a set of 1481 zero-to three-dimentional descriptors was calculated for each molecule in the data set. The response (dependent variable) in the tree model consisted of the binding affinities of drugs. Three descriptors (two topological and one 3D-Morse descriptors) were applied in the final tree structure to describe the binding affinities. The mean relative error percent for the data set is 3.20%, compared with a previous model with mean relative error percent of 6.63%. To evaluate the predictive power of CART cross validation method was also performed.

The conformational properties of oligosaccharides are important to understand carbohydrate-protein interactions. A trimannoside, methyl 3,6-di-O-($\alpha$-D-Man)-$\alpha$-D-Man (TRIMAN) is a basic unit of N-linked oligosaccharides. This TRIMAN moiety was further modified by GlcNAc (BISECT), which is important to biological activity of N-glycan. To characterize the trimannoside and its bisecting one we performed a molecular dynamics simulation in water. The resulting models show the conformational transition with two major and minor conformations. The major conformational transition results from the $\omega$ angle transition; another minor transition is due to the $\psi$ angle transition of $\alpha$ (1 $\rightarrow$ 6) linkage. The introduction of bisecting GlcNAc on TRIMAN made the different population of the major and minor conformations of the TRIMAN moiety. Omega ($\omega$) angle distribution is largely changed and the population of gt conformation is increased in BISECT oligosaccharide. The inter-residue hydrogen bonds and water bridges via bisecting GlcNAc residue make alterations on the local and overall conformation of TRIMAN moiety. These changes of conformational distribution for TRIMAN moiety can affect the overall conformation of N-glycan and the biological activity of glycoprotein.

We report here the surface behavior of zirconium oxide deposited on Si(100) substrate depending on the different substrate temperatures. The zirconium oxide thin films were successfully deposited on the Si(100) surfaces applying radio-frequency (RF) magnetron sputtering process. The obtained zirconium oxide films were characterized by X-ray photoelectron spectroscopy (XPS) for study about the chemical environment of the elements, X-ray diffraction (XRD) for check the crystallinity of the films, spectroscopic ellipsometry (SE) technique for measuring the thickness of the films, and the morphology of the films were investigated by atomic force microscope (AFM). We found that the oxidation states of zirconium were changed from zirconium suboxides ($ZrO_{x,y}$, x,y < 2) (x; higher and y; lower oxidation state of zirconium) to zirconia ($ZrO_2$), and the surface was smoothed as the substrate temperature increased.

A simple colorimetric anion chemosensor based on 2-amino-6-nitrobenzothiazole was synthesized. The addition of tetrabutylammonium (TBA) salts of $F^-,\;{CH_3COO}^-,\;and\;{H_2PO_4}^-$ to the solution of receptor 3 caused dramatic and clearly observable color changes from light to dark yellow due to the deprotonation process which is totally different from previously reported receptors based on the same motif. According to the basicity of the anions, the sensitivity of receptor 3 towards various anions decreased in the following order: ${CH_3COO}^-\;>\;F^-\;>\;{H_2PO_4}^-$.

Hologram and three dimensional quantitative structure activity relationship (3D QSAR) studies for a series of anilinobipyridine JNK3 inhibitors were performed using various alignment-based comparative molecular field analysis (COMFA) and comparative molecular similarity indices analysis (CoMSIA). The in vitro JNK3 inhibitory activity exhibited a strong correlation with steric and electrostatic factors of the molecules. Using four different types of alignments, the best model was selected based on the statistical significance of CoMFA ($q_2\;=\;0.728,\;r_2\;=\;0.865$), CoMSIA ($q_2\;=\;0.706,\;r_2\;=\;0.960$) and Hologram QSAR (HQSAR: $q_2\;=\;0.838,\;r_2\;=\;0.935$). The graphical analysis of produced CoMFA and CoMSIA contour maps in the active site indicated that steric and electrostatic interactions with key residues are crucial for potency and selectivity of JNK3 inhibitors. The HQSAR analysis showed a similar qualitative conclusion. We believe these findings could be utilized for further development of more potent and selective JNK3 inhibitors.

Structural characteristics that influence on the insecticidal activity ($pI_{50}$) of 2-(n-octyl)isothiourea analogues (1-45) against the diamondback moth (Plutella xylostella, L.) based on three dimensional quantitative structure activity relationships (3D-QSARs) were discussed quantitatively using a comparative molecular field analysis (CoMFA) and a comparative molecular similarity indeces analysis (CoMSIA) methods. The statistical values of the CoMFA 2 model were better than those of the CoMSIA 1 model. The CoMFA 2 model was the optimized model with the correlativity (the training set: Ave. = 0.104 & PRESS = 0.613) and the predictability (the test set: Ave. = 0.086 & PRESS = 0.096). Insecticidal activities with the optimized CoMFA 2 model were dependent upon steric factors (79.4%) of $R_1-R_3$ substituents. From the analytical results of CoMFA contour maps, it is predicted that the R1 substituent of 1-45 which has a steric favor in a broad space, $R_2\;and\;R_3$ groups with a steric favor in a narrow space and a H-bond donor favor would have better the insecticidal activity.

Three novel phosphorescent 2-phenylpyridine-based iridium(III) complexes, $[(ppy)_2Ir(P\^{}N)]PF6\;(1),\;[(dfppy)_2Ir(P\^{}N)]PF_6$ (2), and $[(dfmppy)_2 Ir(P\^{}N)]PF6$ (3), where $P\^{}N$ = 2-[(diphenylphosphino)methyl]pyridine (dppmp), were synthesized and characterized. The absorption, photoluminescence, cyclic voltammetry and thermal stability of the complexes were investigated. The complexes showed bright blue luminescences at wavelengths of 448 $\sim$ 500 nm at room temperature in $CHCl_3$ and revealed that the $\pi$-acceptor ability of the phosphorous atom in the ancillary dppmp ligand plays an important role in tuning emission color resulting in a blue-shift emission. The single crystal structure of $[(dfmppy))_2Ir(P\^N)]PF_6$ was determined using X-ray crystallography. The iridium metal center adopts a distorted octahedral structure coordinated to two dfmppy and one dppmp ligand, showing cis C-C and trans N-N chelate dispositions. There is a $\pi-\pi$ overlap between π electrons delocalized in the difluorophenyl rings.