In the previous paper (Bull. Korean Chem. Soc., 2011, 32, 2997), the hybrid molecules between ${\alpha}$-lipoic acid (ALA) and polyphenols (PPs) connected with neutral 2-(2-aminoethoxy)ethanol linker (linker-1) showed new biological activity such as butyrylcholinesterase (BuChE) inhibition. In order to increase the binding affinity of the hybrid compounds to cholinesterase (ChE), the neutral 2-(2-aminoethoxy)ethanol (linker 1) was switched to the cationic 2-(piperazin-1-yl)ethanol linker (linker 2). The $IC_{50}$ values of the linker-2 hybrid molecules for BuChE inhibition were lower than those of linker-1 hybrid molecules (except 9-2) and they also had the same great selectivity for BuChE over AChE (> 800 fold) as linker-1 hybrid molecules. ALA-acetyl caffeic acid (10-2, ALA-AcCA) was shown as an effective inhibitor of BuChE ($IC_{50}=0.44{\pm}0.24{\mu}M$). A kinetic study using 7-2 showed that it is the same mixed type inhibition as 7-1. Its inhibition constant (Ki) to BuChE is $4.3{\pm}0.09{\mu}M$.

Elimination reactions of $(E)-2,4-(NO_2)_2C_6H_2CH=NOC_6H_3-2-X-4-NO_2$ (1a-e) promoted by $R_3N/R_3NH^+$ in 70 mol % MeCN(aq) have been studied kinetically. The reactions are second-order and exhibit Br$\ddot{o}$nsted ${\beta}$ = 0.80-0.84 and ${\mid}{\beta}_{lg}{\mid}$ = 0.39-0.42, respectively. For all leaving groups and bases employed in this study, the ${\beta}$ and ${\mid}{\beta}_{lg}{\mid}$ values remained almost the same. The results can be described by a negligible $p_{xy}$ interaction coefficient, $p_{xy}={\partial}{\beta}/pK_{lg}={\partial}{\beta}_{lg}/pK_{BH}{\approx}0$, which describes the interaction between the base catalyst and the leaving group. The negligible pxy interaction coefficient is consistent with the $(E1cb)_{irr}$ mechanism. Change of the base-solvent system from $R_3N$/MeCN to $R_3N/R_3NH^+$-70 mol % MeCN(aq) changed the reaction mechanism from E2 to $(E1cb)_{irr}$. Noteworthy was the relative insensitivity of the transition state structure to the reaction mechanism change.

Rolling circle amplification (RCA) of DNA on an aligned-carbon nanotube (a-CNT) surface was electrically interfaced by the a-CNT based filed effect transistor (FET). Since the electric conductance of the a-CNT will be dependent upon its local electric environment, the electric conductance of the FET is expected to give a very distinctive signature of the surface reaction along with this isothermal DNA amplification of the RCA. The a-CNT was initially grown on the quartz wafer with the patterned catalyst by chemical vapor deposition and transferred onto a flexible substrate after the formation of electrodes. After immobilization of a primer DNA, the rolling circle amplification was induced on chip with the a-CNT based FET device. The electric conductance showed a quite rapid increase at the early stage of the surface reaction and then the rate of increase was attenuated to reach a saturated stage of conductance change. It took about an hour to get the conductance saturation from the start of the conductance change. Atomic force microscopy was used as a complementary tool to support the successful amplification of DNA on the device surface. We hope that our results contribute to the efforts in the realization of a reliable nanodevice-based measurement of biologically or clinically important molecules.

Polyynes were prepared by liquid laser ablation of a graphite target in deionized water at various physical conditions such as laser power (20 and 40 mJ/pulse) and ablation wavelengths (355, 532, and 1064 nm). The effects of physical parameters on the linear carbon chain length were examined by analyzing the densities of polyynes with different carbon numbers ($C_6H_2$, $C_8H_2$, and $C_{10}H_2$) as well as their branching ratios. We concluded the photophysical processes turned out to play a more significant role than thermal ones in the formation of polyynes.

Prediction of physicochemical properties of organic molecules is an important process in chemistry and chemical engineering. The MSEP approach developed in our lab calculates the molecular surface electrostatic potential (ESP) on van der Waals (vdW) surfaces of molecules. This approach includes geometry optimization and frequency calculation using hybrid density functional theory, B3LYP, at the 6-31G(d) basis set to find minima on the potential energy surface, and is known to give satisfactory QSPR results for various properties of organic molecules. However, this MSEP method is not applicable to screen large database because geometry optimization and frequency calculation require considerable computing time. To develop a fast but yet reliable approach, we have re-examined our previous work on organic molecules using two semi-empirical methods, AM1 and PM3. This new approach can be an efficient protocol in designing new molecules with improved properties.

Molecular dynamic simulations were performed to examine the wetting behavior of a graphite surface textured with nanoscale pillars. The contact angle of a water droplet on parallelepiped or dome-shaped pillars was investigated by systematically varying the height and width of the pillar and the spacing between pillars. An optimal inter-pillar spacing that gives the highest contact angle was found. The droplet on the dome-covered surface was determined to be more mobile than that on the surface covered with parallelepiped pillars.

Closo-carborane has been considered as an efficient boron-carrier for boron neutron capture therapy (BNCT) and an attractive surrogate of lipophilic phenyl or cyclohexyl ring in drug design. Despite a great number of carborane-containing ligands have been synthesized and evaluated, molecular modeling studies of carborane ligands with macromolecules have been rarely reported. We herein describe a facile docking and scoring-function strategy of 16 carborane ligands with an estrogen receptor by using the commercial Gaussian, Chem3D Pro and Discovery Studio (DS) computational programs. Docked poses of the carborane ligands in silico exhibited similar binding modes to that of the crystal ligand in the active site of estrogen receptor. Score analysis of the best docked pose for each ligand indicated that the Ligscore1 and the Dockscore have a moderate correlation with in vitro biological activity. This is the first report on the scoring-correlation studies of carborane ligands with macromolecules. The integrated Gaussian-DS approach has a potential application for virtual screening, De novo design, and optimization of carborane ligands in medicinal chemistry.

The adsorption structures of threonine on the Ge(100) surface were investigated using core-level photoemission spectroscopy (CLPES) in conjunction with density functional theory (DFT) calculations. CLPES measurements were performed to identify the experimentally preferred adsorption structure. The preferred structure indicated the relative reactivities of the carboxyl and hydroxymethyl groups as electron donors to the Ge(100) surface during adsorption. The core-level C 1s, N 1s, and O 1s CLPES spectra indicated that the carboxyl oxygen competed more strongly with the hydroxymethyl oxygen during the adsorption reaction. Three among six possible adsorption structures were identified as energetically favorable using DFT calculation methods that considered the inter- and intra-bonding configurations upon adsorption onto the Ge(100) surface. These structures were O-H dissociated N dative inter bonding, O-H dissociated N dative intra bonding, O-H dissociation bonding. One of the adsorption structures: O-H dissociated N dative inter bonding was predicted to be stable in light of the transition state energies. We thus confirmed that the most favorable adsorption structure is the O-H dissociated N dative-inter bonding structure using CLPES and DFT calculation.

A known $Hg^{2+}$ selective rhodamine B derivatised probe 1 was reinvestigated as a colorimetric and fluorescent probe for $Cu^{2+}$ through changing the applied solvent media. Probe 1 exhibited good selectivity and sensitivity to $Cu^{2+}$ in $CH_3CN-H_2O$ (7:3, v/v, HEPES 10 mM, pH 7.0) solution with a detection limit of $9.74{\times}10^{-7}$ M. The $Cu^{2+}$ sensing event was proved to be irreversible through hydrolysis of 1 to release rhodamine B.

A highly sensitive electrochemical detection method for bisphenol A (BPA) has been developed by using multi-walled carbon nanotube (CNT)-doped titania-Nafion composite modified glassy carbon (GC) electrode. The CNT-titania-Nafion/GC electrode exhibited excellent electrocatalytic activity towards BPA. Therefore, the CNT-titania-Nafion/GC electrode showed improved voltammetric responses for BPA compared to that obtained with bare GC electrode. In addition, cetyltrimethylammonium bromide (CTAB), a cationic surfactant, was added into the BPA sample solution in order to accumulate BPA through hydrophobic interaction between CTAB and BPA. The CNT-titania-Nafion/GC electrode gave a linear response ($r^2$ = 0.999) for BPA from $1.0{\times}10^{-8}$ M to $5.0{\times}10^{-6}$ M with a detection limit of $9.0{\times}10^{-10}$ M (S/N = 3). The modified electrode showed good selectivity against interfering species and also exhibited good reproducibility. The present electrochemical sensor based on the CNT-titania-Nafion/GC electrode was applied to the determination of BPA in food package samples.

Herein is reported a simple and efficient synthesis of isoflavones starting from various substituted phenacyl bromides and salicylaldehydes in presence of NHC. The mechanism involved domino catalysis type approach with consumption and regeneration of catalyst in two catalytic cycles. This method proved to be very lucrative and gives very good yield. The method described here represents an environmentally benign alternative to classical approach.

Fluorinated polymaleimides with high thermal stability and low optical absorption loss in the optical communication wavelength of $1.55{\mu}m$ were investigated for application in low-loss waveguide materials. The fluorinated polymaleimides were prepared from two monomers phenylmaleimide (H-PMI) and pentafluorophenylmaleimide (F-PMI). All synthesized copolymers had high thermal stability (decomposition temperature $(T_d)=380-430^{\circ}C$). The refractive index of the copolymers could be tuned from 1.4969 to 1.5950 in the TE mode and from 1.4993 to 1.5932 for the TM mode at 632.8 nm by copolymerizing different weight ratios of H-PMI and F-PMI. The refractive index of the copolymers decreased with increasing F-PMI content. In addition, when the amount of F-PMI was increased, optical loss and absorption loss at 632.8 nm and 1550 nm, respectively, decreased.

Two new metal-free organic dyes bridged by anthracene-mediated ${\pi}$-conjugated moieties were successfully synthesized for use in a dye-sensitized solar cell (DSSC). A N,N-diphenylthiophen-2-amine unit in these dyes acts as an electron donor, while a (E)-2-cyano-3-(thiophen-2-yl)acrylic acid group acts as an electron acceptor and an anchoring group to the $TiO_2$ electrode. The photovoltaic properties of (E)-2-cyano-3-(5-((10-(5-(diphenylamino)thiophen-2-yl)anthracen-9-yl)ethynyl)thiophen-2-yl)acrylic acid (DPATAT) and (E)-2-cyano-3-(5'-((10-(5-(diphenylamino)thiophen-2-yl)anthracen-9-yl)ethynyl)-2,2'-bithiophen-5-yl)acrylic acid (DPATABT) were investigated to identify the effect of conjugation length between electron donor and acceptor on the DSSC performance. By introducing an anthracene moiety into the dye structure, together with a triple bond and thiophene moieties for fine-tuning of molecular configurations and for broadening the absorption spectra, the short-circuit photocurrent densities ($J_{sc}$), and open-circuit photovoltages ($V_{oc}$) of DSSCs were improved. The improvement of $J_{sc}$ in DSSC made of DPATABT might be attributed to much broader absorption spectrum and higher molecular extinction coefficient (${\varepsilon}$) in the visible wavelength range. The DPATABT-based DSSC showed the highest power conversion efficiency (PCE) of 3.34% (${\eta}_{max}$ = 3.70%) under AM 1.5 illumination ($100mWcm^{-2}$) in a photoactive area of $0.41cm^2$, with the $J_{sc}$ of $7.89mAcm^{-2}$, the $V_{oc}$ of 0.59 V, and the fill factor (FF) of 72%. In brief, the solar cell performance with DPATABT was found to be better than that of DPATAT-based DSSC.

The tumor necrosis factor-receptor 1 (TNFR1)-associated death domain protein (TRADD) contains an N-terminal TRAF binding domain and a C-terminal death domain. TRADD is known to interact directly with TNF receptor 2 (TNFR2) and the Fas-associated death domain protein (FADD), which are signal transducers that activate NF-${\kappa}B$ and induce apoptosis, respectively. To date, there has been no structural information on the TRADD and FADD death domain (DDs) complex. In this study, the death domains of TRADD and FADD were co-expressed and purified from Escherichia coli for structural characterization. We found that human TRADD (hTRADD) interacted strongly with mouse FADD (mFADD) via their DDs and interacted weakly with human FADD (hFADD)-DD. Moreover, the structures of the TRADD-DD:FADD-DD complexes were separately modeled from predicted structures in the protein data bank (PDB). The results of this study will have important applications in human diseases such as cancer, AIDS, degenerative and autoimmune diseases, and infectious diseases.

The kinetic studies on the reactions of O-methyl (1), O-propyl (3) and O-isopropyl (4) phenyl phosphonochloridothioates with substituted anilines and deuterated anilines have been carried out in acetonitrile at $55.0^{\circ}C$. A concerted $S_N2$ mechanism is proposed for the anilinolyses of 1, 3 and 4. The anilinolysis rates of the phosphonochloridothioates are predominantly dependent upon the steric effects over the inductive effects of the two ligands. The deuterium kinetic isotope effects (DKIEs; $k_H/k_D$) are primary normal with 1 and 3, while secondary inverse with 4. Primary normal and secondary inverse DKIEs are rationalized by frontside and backside nucleophilic attack transition state, respectively. The DKIEs of the phosphonochloridothioates do not have any consistent correlations with the two ligands.

In this study, total mercury and methyl mercury in whole blood of Korean was analyzed so as to investigate the correlation between total mercury (T-Hg) and methyl mercury (Me-Hg). 4000 whole blood samples were divided in four groups, according to T-Hg concentration in percentile: group I (p25-p50), group II (p50-p75), group III (p75-p95) and group IV (p95-p100). 100 samples were randomly selected from the each group, and Me-Hg concentration was measured. T-Hg concentration in whole blood was analyzed using a Direct Mercury Analyzer-80 and obtained limit of detection (LOD) was $0.2{\mu}gL^{-1}$. Me-Hg concentration was analyzed with ethylate derivatization using headspace-gas chromatography-mass spectrometry, and obtained LOD of methyl mercury was $0.5{\mu}gL^{-1}$. The geometric means of T-Hg and Me-Hg were $6.35{\mu}gL^{-1}$ and $4.44{\mu}gL^{-1}$, respectively, and 71.91% of T-Hg was presented as Me-Hg.

Photochemical reactions of fluoro- vs. nonfluoro-substituted polymethylenoxy chain linked phthalimide were carried out to explore how electronegative fluorine atoms inside the donor chain influence photocyclization reaction efficiencies and to briefly determine the alkali metal binding properties of the photoproducts. The results of this study show that the fluorine-substituted donor chain linked phthalimide undergoes inefficient photocyclization via single electron transfer (SET)-induced excited state pathways to generate 14-membered cyclic amidol compared to nonfluoro-analog due to low electron donor ability of the terminal oxygen donor site. These results show that photoinduced intramolecular SET processes arising from ${\alpha}$-silyl ether electron donors to phthalimides are largely dependent on the kinds of substituents inside donor chain. Finally, a preliminary study with the cyclic amidols generated in this effort showed that they have weak alkali metal cation binding properties regardless of absence/presence of fluoro-substituents.

A kinetic study is reported for nucleophilic substitution reactions of benzyl 2-pyridyl thionocarbonate (5b) and t-butyl 2-pyridyl thionocarbonate (6b) with a series of alicyclic secondary amines in $H_2O$ at $25.0^{\circ}C$. General-base catalysis, which has often been reported to occur for aminolysis of esters possessing a C=S electrophilic center, is absent for the reactions of 5b and 6b. The Br${\o}$nsted-type plots for the reactions of 5b and 6b are linear with ${\beta}_{nuc}$ = 0.29 and 0.43, respectively, indicating that the reactions of 5b proceed through a stepwise mechanism with formation of a zwitterionic tetrahedral intermediate ($T^{\pm}$) being the rate-determining step while those of 6b proceed through a concerted mechanism. The reactivity of 5b and 6b is similar to that of their oxygen analogues (i.e., benzyl 2-pyridyl carbonate 5a and t-butyl 2-pyridyl carbonate 6a, respectively), indicating that the effect of modification of the electrophilic center from C=O to C=S (i.e., from 5a to 5b and from 6a to 6b) on reactivity is insignificant. In contrast, 6b is much less reactive than 5b, indicating that the replacement of the $PhCH_2$ in 5b by the t-Bu in 6b results in a significant decrease in reactivity as well as a change in the reaction mechanism (i.e., from a stepwise mechanism to a concerted pathway). It has been concluded that the contrasting reactivity and reaction mechanism for the reactions of 5b and 6b are not due to the electronic effects of $PhCH_2$ and t-Bu but are caused by the large steric hindrance exerted by the bulky t-Bu in 6b.

The syndecan family consists of four transmembrane heparan sulfate proteoglycans present in most cell types and each syndecan shares a common structure containing a heparan sulfate modified extracellular domain, a single transmembrane domain and a C-terminal cytoplasmic domain. To get a better understanding of the mechanism and function of syndecan-4 which is one of the syndecan family, it is crucial to investigate its three-dimensional structure. Unfortunately, it is difficult to prepare the peptide because it is membrane-bound protein that transverses the lipid bilayer of the cell membrane. Here, we optimize the expression, purification, and characterization of transmembrane, cytoplasmic and short extracellular domains of syndecan4 (syndecan-4 eTC). Syndecan-4 eTC was successfully obtained with high purity and yield from the M9 medium. The structural information of syndecan-4 eTC was investigated by MALDI-TOF mass (MS) spectrometry, circular dichroism (CD) spectroscopy, and nuclear magnetic resonance (NMR) spectroscopy. It was confirmed that syndecan-4 eTC had an ${\alpha}$-helical multimeric structure like transmembrane domain of syndecan-4 (syndecan-4 TM) in membrane environments.

Formation of the monodisperse submicrospheres consisting of ionic palladium(II) complexes, $[(Me_4en)Pd(L)]_2(X)_4$($Me_4en$ = N,N,N',N'-tetramethylethylenediamine; L = bis(4-(4-pyridylcarboxyl)phenyl)methane; $X^-=BF_4{^-}$ and $ClO_4{^-}$), has been carried out without any templates or additives. The submicrospheres were coated with silicates, and then calcined in air at $550^{\circ}C$ for 1 h, to efficiently form hollow-spherical $SiO_2$ submicro-reactors dotted with palladium(0) nanoparticles (PdNPs). That is, the submicrospheres act as both a template and a source of the palladium metal nanoparticles. The submicro-reactors containing nano-catalysts have been characterized by means of SEM, TEM, and XPS. Notably, the reactors were proved to be very effective for Suzuki-Miyaura cross-coupling and hydrogenation reactions.

Parabens, the esters of p-hydroxybenzoic acid, have been widely used as antimicrobial preservatives in cosmetic products, drugs, and processed foods and beverages. However, some parabens have been shown to have weak estrogenic effects through in vivo and in vitro studies. Because such widespread use has raised concerns about the potential human health risks associated with exposure to parabens, we developed a simultaneous analytical method to quantify 4 parabens (methyl, ethyl, propyl, and butyl) in human urine, by using solid-phase extraction and high-performance liquid chromatography coupled with triple quadrupole mass spectrometry. This method showed good specificity, linearity ($R^2$ > 0.999), accuracy (92.2-112.4%), precision (0.9-9.6%, CV), and recovery (95.7-102.0%). The LOQs for the 4 parabens were 1.0, 0.5, 0.2, and 0.5 ng/mL, respectively. This method could be used for quick and accurate analysis of a large number of human samples in epidemiological studies to assess the prevalence of human exposure to parabens.

$TiO_2$ composites with seven different carbon materials (activated carbons, graphite, carbon fibers, single-walled carbon nanotubes, multi-walled carbon nanotubes, graphene oxides, and reduced graphene oxides) that are virgin or treated with nitric acid are prepared through an evaporation method. The photocatalytic activities of the as-prepared samples are evaluated in terms of $H_2$ production from aqueous methanol solution (photo-catalytic reduction: PCR) and degradation of aqueous pollutants (phenol, methylene blue, and rhodamine B) (photocatalytic oxidation: PCO) under AM 1.5-light irradiation. Despite varying effects depending on the kinds of carbon materials and their surface treatment, composites typically show enhanced PCR activity with maximum 50 times higher $H_2$ production as compared to bare $TiO_2$. Conversely, the carbon-induced synergy effects on PCO activities are insignificant for all three substrates. Colorimetric quantification of hydroxyl radicals supports the absence of carbon effects. However, platinum deposition on the binary composites displays the enhanced effect on both PCR and PCO reactions. These differing effects of carbon materials on PCR and PCO reactions of $TiO_2$ are discussed in terms of physicochemical properties of carbon materials, coupling states of $TiO_2$/carbon composites, interfacial charge transfers. Various surface characterizations of composites (UV-Vis diffuse reflectance, SEM, FTIR, surface area, electrical conductivity, and photoluminescence) are performed to gain insight on their photocatalytic redox behaviors.

The rate constant of alkaline fading of methyl green ($ME^{2+}$) was measured in the presence of non ionic (TX-100), cationic (DTAB) and anionic (SDS) surfactants. $ME^{2+}$ hydrolyses and fades in neutral water and in this work we search the effects of surfactants on its fading rate. The rate of reaction showed remarkable dependence on the electrical charge of the used surfactants. It was observed that the reaction rate constant decreased in the presence of DTAB and SDS and increased in the presence of TX-100. Binding constants of $ME^{2+}$ to TX-100, DTAB and SDS and the related thermodynamic parameters were obtained by classical (or stoichiometric) model. The results show that binding of $ME^{2+}$ to TX-100 and DTAB are two-region and that of SDS is three-region. Also, the binding constants of $ME^{2+}$ to surfactant molecules in DTAB/TX-100 and SDS/TX-100 mixed solutions and their stoichiometric ratios were obtained.

A novel solid-contact indium(III)-selective sensor based on bis-(1H-benzimidazole-5-methoxy-2-[(4-methoxy-3, 5-dimethyl-1-pyridinyl) 2-methyl]) thiosulfinate, known as an omeprazole dimer (OD) and a neutral ionophore, was constructed, and its performance characteristics were evaluated. The sensor was prepared by applying a membrane cocktail containing the ionophore to a graphite rod pre-coated with polyethylene dioxythiophene (PEDOT) conducting polymer as the ion-to-electron transducer. The membrane contained 3.6% OD, 2.3% oleic acid (OA) and 62% dioctyl phthalate (DOP) as the solvent mediator in PVC and produced a good potentiometric response to indium(III) ions with a Nernstian slope of 19.09 mV/decade. The constructed sensor possessed a linear concentration range from $3{\times}10^{-7}$ to $1{\times}10^{-2}$ M and a lower detection limit (LDL) of $1{\times}10^{-7}$ M indium(III) over a pH range of 4.0-7.0. It also displayed a fast response time and good selectivity for indium(III) over several other ions. The sensor can be used for longer than three months without any considerable divergence in potential. The sensor was utilized for direct and flow injection potentiometric (FIP) determination of indium(III) in alloys. The parameters that control the flow injection method were optimized. Indium(III) was quantitatively recovered, and the results agreed with those obtained using atomic absorption spectrophotometry, as confirmed by the f and t values. The sensor was also utilized as an indicator electrode for the potentiometric titration of fluoride in the presence of chloride, bromide, iodide and thiocyanate ions using indium(III) nitrate as the titrant.

The solid super acid catalyst $SO{_4}^{2-}$/$ZrO_2$ was prepared by impregnation method using $ZrO_2$ as the catalyst support. Catalyst forming was taken into consideration in order to separate catalyst from the mixture of cellulose acetate propionate (CAP). $Al_2O_3$ and sesbania gum powder were selected as binding agent and auxiliary agent respectively. The catalytic properties were evaluated through esterification of cellulose with acetic anhydride, propionic anhydride and characterized by XRD, FTIR and $NH_3$-TPD. In this paper, the effects of concentration of $H_2SO_4$ impregnated, calcination temperature, esterification temperature and esterification time on the yield, acyl content and viscosity of CAP were investigated. The results showed that $SO{_4}^{2-}/ZrO_2$ successfully catalyzed CAP synthesis over catalysts impregnated in 0.75 mol/L $H_2SO_4$ and calcined at $500^{\circ}C$. The yield, acetyl content and propionyl content of CAP reached the maximum value of 105.3%, 29.9% and 25.8% reacted at $50^{\circ}C$ for 8 h.

To elucidate the role of PKG isoforms in transcriptional control of cyclin D1, we employed a series of expression vectors of PKG $1{\alpha}$ and PKG $1{\beta}$ which encode HA-tagged wild type and constitutively active (SD and ${\Delta}N$) mutants. Our present study demonstrates that both the constitutively active mutants of PKG $1{\beta}$ downregulate the transcription of cyclin D1 when transiently transfected in NIH3T3 cells, whereas PKG $1{\alpha}$ mutants show weak inhibition. We further studied the transcriptional regulators of cyclin D1, such as, c-fos, NF-${\kappa}B$, and CRE by using the luciferase reporter assay. Constitutively active mutants of PKG $1{\beta}$ showed marked transcriptional downregulation of c-fos in NIH3T3 cells, whereas PKG $1{\alpha}$ downregulated c-fos to a lesser extent. We also found that the constitutively active mutants of PKG negatively regulated the activation of NF-${\kappa}B$ and CRE, suggesting their involvement in the regulation of cyclin D1.

Benzodithiophene based organic semiconducting polymer was designed and synthesized by stille coupling reaction. The structure of polymer was confirmed by NMR and IR. The weight average molecular weight ($M_w$) of polymer was 8,400 using GPC with polydispersity index of 1.4. The thermal, optical and electrochemical properties of polymer were characterized by TGA and DSC, UV-vis absorption and cyclic voltammetry. OTFT device using PBDT-10 exhibited the mobility of $7.2{\times}10^{-5}\;cm^2\;V^{-1}\;s^{-1}$ and $I_{on}/I_{off}$ of $2.41{\times}10^3$. The film morphology and crystallinity of PBDT-10, was studied using AFM and XRD.

A microfabricated electrochemical cell comprising PDMS-based microchannel and in-channel gold microelectrodes was fabricated as a sensitive and a miniature alternative to the conventional electroanalytical systems. A reproducible fabrication procedure enabled patterning of multiple microelectrodes integrated within a PDMS-based fluidic network. The active area of each electrode was $200{\mu}m{\times}200{\mu}m$ with a gap of $200{\mu}m$ between the electrodes which resulted in a higher signal to noise ratio. Also, the PDMS layer served the purpose of shielding the electrical interferences to the measurements. Analytes such as potassium ferrocyanide; amino acid: cysteine and nucleoside: guanosine were characterized using the fabricated cell. The microchip was comparable to bulk electrochemical systems and its applicability was also demonstrated with flow injection based rapid amperometric detection of DNA samples. The device so developed shall find use as a disposable electrochemical cell for rapid and sensitive analysis of electroactive species in various industrial and research applications.

Water-dispersible ZnS:Mn nanocrystals were synthesized by capping the surface of the nanocrystal with O-(2-Aminoethyl)polyethylene glycol (PEG-$NH_2$, Mw = 10,000 g/mol) and O-(2-Carboxyethyl)polyethylene glycol (PEG-COOH, Mw = 10,000 g/mol) molecules. The modified PEG capped ZnS:Mn nanocrystal powders were thoroughly characterized by XRD, HR-TEM, EDXS, ICP-AES and FT-IR spectroscopy. The optical properties were also measured by UV/Vis and photoluminescence (PL) spectroscopies. The PL spectra showed broad emission peaks at 600 nm with similar PL efficiencies of 7.68% (ZnS:Mn-PEG-NH2) and 9.18% (ZnS:Mn-PEG-COOH) respectively. The measured average particle sizes for the modified PEG capped ZnS:Mn nanocrystals by HR-TEM images were 5.6 nm (ZnS:Mn-PEG-NH2) and 6.4 nm (ZnS:Mn-PEG-COOH), which were also supported by Debye-Scherrer calculations. In addition, biological toxicity effects of the nanocrystals over the growth of wild type E. coli were investigated. They showed no biological toxicity to E. coli until very high concentration dosage of 1 mg/mL of the both nanocrystal samples.

Transparent $TiO_2$ thin films have been prepared by sol-gel spin coating method. The sols used for deposition of thin films were prepared with different ethanol content. The effect of ethanol (solvent) concentration and annealing temperature on the performance of $TiO_2$ thin film solar cells has been studied. The results indicate that the as deposited films are amorphous in nature. $TiO_2$ thin films annealed at temperatures above $350^{\circ}C$ exhibited crystalline nature with anatase phase. The results also indicated that the crystallinity of the films improved with increase of annealing temperature. The high resolution transmission electron microscope images showed lattice fringes corresponding to the anatase phase of $TiO_2$. The band gap of the deposited films has been found to decrease with increase in annealing temperature and increase with increase in ethanol concentration. The dependents of photovoltaic efficiency of the dye-sensitized $TiO_2$ thin film solar cells (DSSCs) with the amount of ethanol used to prepare thin films was determined from photocurrent-voltage curves.

Nickel hexacyanoferrate supported palladium nanoparticles (Pd-NiHCF NPs) were synthesized and studied for oxygen reduction reactions in direct methanol fuel cell. The NiHCF support was readily synthesized by a comixing of $Ni(OCOCH_3)_2$ and equimolar $K_3[Fe(CN)_6]$ solution into DI water under rigorous stirring. After the preparation of NiHCF support, Pd NPs were loaded on NiHCF via L-ascorbic acid reduction method at $80^{\circ}C$. Pd-NiHCF NPs were electrochemically active for oxygen reduction reaction in 0.1 M $HClO_4$ solution. X-ray absorption near edge structure analysis was conducted to measure the white line intensity of Pd-NiHCF to verify the OH adsorption. As a comparison, carbon supported Pd NPs exhibited same white line intensity. This study provides a general synthetic approach to easily load Pd NPs on porous coordination polymers such as NiHCF and can provide further light to load Pd based alloy NPs on NiHCF framework.

Nanocomposites consisting of Sn nanoparticles and graphene oxide (GO) were electrophoretically deposited onto Cu current collectors that was used for anodes in Li ion batteries (LIBs). In order to optimize the electrochemical performance of nanocomposites as an anode material by controlling the oxygen functionality, the GO was subjected to $O_3$ treatment prior to electrophoretic deposition (EPD). During thermal reduction of the GO in the nanocomposites, the Sn nanoparticles were reduced in size, along with the formation of SnO and/or $SnO_2$ at a small fraction, relying on the oxygen functionalities of the GO. The variation in the duration of time for the $O_3$ irradiation resulted in a small change in total oxygen content, but in a significantly different fraction of each functional group in the GO, which influenced the Sn nanoparticle size and the amount of SnO (and/or $SnO_2$). As a result, the EPD films prepared with the GO that possessed the least amount of carboxylic groups (made by treating GO in an $O_3$ environment for 3 h) showed the best performance, when compared with the nanocomposites composed of untreated GO or GO that was $O_3$-treated for a duration of less than 3 h.

The structural and optical properties of the ZnO, Al-doped ZnO, Ga-doped ZnO, and In-doped ZnO nanorods were investigated using field-emission scanning electron microscopy, X-ray diffraction, photoluminescence (PL) and ultraviolet-visible spectroscopy. All the nanorods grew with good alignment on the ZnO seed layers and the ZnO nanorod dimensions could be controlled by the addition of the various dopants. For instance, the diameter of the nanorods decreased with increasing atomic number of the dopants. The ratio between the near-band-edge emission (NBE) and the deep-level emission (DLE) intensities ($I_{NBE}/I_{DLE}$) obtained by PL gradually decreased because the DLE intensity from the nanorods gradually increased with increase in the atomic number of the dopants. We found that the dopants affected the structural and optical properties of the ZnO nanorods including their dimensions, lattice constants, residual stresses, bond lengths, PL properties, transmittance values, optical band gaps, and Urbach energies.

The human coagulation factor XI (FXI) is a serine protease that plays a significant role in blocking of the blood coagulation cascade as an attractive antithrombotic target. Selective inhibition of FXIa (an activated form of factor XI) disrupts the intrinsic coagulation pathway without affecting the extrinsic pathway or other coagulation factors such as FXa, FIIa, FVIIa. Furthermore, targeting the FXIa might significantly reduce the bleeding side effects and improve the safety index. This paper reports on a docking-based three dimensional quantitative structure activity relationship (3D-QSAR) study of the potent FXIa inhibitors, the chloro-phenyl tetrazole scaffold series, using comparative molecular field analysis (CoMFA) and comparative molecular similarity analysis (CoMSIA) methods. Due to the characterization of FXIa binding site, we classified the alignment of the known FXIa inhibitors into two groups according to the docked pose: S1-S2-S4 and S1-S1'-S2'. Consequently, highly predictive 3D-QSAR models of our result will provide insight for designing new potent FXIa inhibitors.

The atomic layer deposition (ALD) of $ZrO_2$ was conducted in ultrahigh vacuum (UHV) conditions. The surface was exposed to $ZrCl_4$ and $H_2O$ in sequence and the surface species produced after each step were identified in situ with X-ray photoelectron spectroscopy (XPS). $ZrCl_4$ is molecularly adsorbed at 140 K on the $SiO_2$/Si(111) surface covered with OH groups. When the surface is heated to 300 K, $ZrCl_4$ loses two Cl atoms to produce $ZrCl_2$ species. Remaining Cl atoms of $ZrCl_2$ species can be completely removed by exposing the surface to $H_2O$ at 300 K followed by heating to 600 K. The layer-by-layer deposition of $ZrO_2$ was successfully accomplished by repeated cycles of $ZrCl_4$ dosing and $H_2O$ treatment.

A novel class of hyperbranched polyesters, HPpEP and HPmEP, were prepared via a facile one-pot polymerization of a phloroglucinol (as a $B_3$ monomer) with a phthaloyl dichloride (as an $A_2$ monomer) for replacing a problematic BPA developer in thermal printing system. The resulting polymers, HPpEP and HPmEP, had highly branched structures and met well the requirements for high performance developer materials such as colorlessness, easy and inexpensive synthesis, high thermal stability, etc. In addition, these polymers exhibited an efficient reaction with leuco dyes (ODB-2) for a coloring process by releasing protons from linear and terminal phenol groups of polymers when heated.

The Cu cation binding sites of $[Cu(I){\cdot}d(CpG){\cdot}d(CpG)-2H]^{-1}$ complex have been investigated to explain the $[Cu{\cdot}DNA]$ biological activity caused by the Cu association to DNA. The structure of $[Cu(I){\cdot}d(CpG){\cdot}d(CpG)-2H]^{-1}$ complex was investigated by electrospray ionization mass spectrometry (ESI-MS). The fragmentation patterns of $[Cu(I){\cdot}d(CpG){\cdot}d(CpG)-2H]^{-1}$ complex were analyzed by MS/MS spectra. In the MS/MS spectra of $[Cu(I){\cdot}d(CpG){\cdot}d(CpG)-2H]^{-1}$ complex, three fragment ions were observed with the loss of d(CpG), {d(CpG) + Cyt}, and {d(CpG) + Cyt + dR}. The Cu cation binds to d(CpG) mainly by substituting the $H^+$ of phosphate group. Simultaneously, the Cu cation prefers to bind to a guanine base rather than a cytosine base. Five possible geometries were considered in the attempt to optimize the $[Cu(I){\cdot}d(CpG){\cdot}d(CpG)-2H]^{-1}$ complex structure. The ab initio calculations were performed at B3LYP/6-31G(d) level.