The single-crystal structure of |$Ca_{35.5}$|[$Si_{121}Al_{71}O_{384}$]-FAU, $Ca_{35.5}Si_{121}Al_{71}O_{384}$ per unit cell, a = 24.9020(10) $\AA$, dehydrated at 673 K and 2 ${\times}\;10^{-6}$Torr, has been determined by single-crystal X-ray diffraction techniques in the cubic space group Fd$\overline{3}$m at 294 K. The large single crystals of zeolite Y (Si/Al = 1.70) were synthesized up to diameters of ${\mu}m\;and\;Ca^{2+}$-exchanged zeolite Y were prepared by ion exchange in a batch method of 0.05 M aqueous Ca($NO_3)_2$ for 4 hrs at 294 K. The structure was refined using all intensities to the final error indices (using only the 971 reflections for which $F_o\;>\;4{\sigma}(F_o))\;R_1$ = 0.038 (based on F) and $R_2$ = 0.172 (based on $F^2$). About 35.5 $Ca^{2+}$ ions per unit cell are found at an unusually large number of crystallographically distinct positions, four. Nearly filling site I (at the centers of the double 6-rings), 14.5 octahedrally coordinated $Ca^{2+}$ ions (Ca-O = 2.4194(24) $\AA$ and O-Ca-O = 87.00(8) and 93.00($8^o$) are found per unit cell. One $Ca^{2+}$ ion per unit cell is located at site II’ in the sodalite cavity and extends 0.50 $\AA$ into the sodalite cavity from its 3-oxygen plane (Ca-O = 2.324(13) $\AA$ and O-Ca-O = 115.5(10)o). The remaining twenty $Ca^{2+}$ ions are found at two nonequivalent sites II (in the supercages) with occupancies of 10 and 10 ions, respectively. Each of these $Ca^{2+}$ ions coordinates to three framework oxygens, either at 2.283(3) or 2.333(5) $\AA$, respectively, and extends either 0.24 or 0.54 $\AA$, respectively, into the supercage from the three oxygens to which it is bound. In this crystal, site I is the most populated; sites II’ and II are only sparsely occupied.$Ca^{2+}$+ appears to fit the octahedral site I best. No cations are found at sites III or III’, which are clearly less favorable for $Ca^{2+}$ ions in dehydrated zeolite Y.

We have described an efficient synthesis of quino[2,3-b][1,5]benzoxazepine α-aminophosphonate derivatives by the nucleophilic addition of triethyl phosphite to substituted quino[2,3-b][1,5]benzoxazepines promoted by easily available, inexpensive and mild catalyst KAl(S$O_4)_2{\cdot}12H_2$O(alum). The reactions proceed smoothly at room temperature under solvent-free reaction conditions and providing high yield of product in very short reaction time.

A series of sitting-atop (SAT) complexes, [(ZrO)$H_2t(X)pp(NO_3)_2$], have been prepared via the reactions of free base meso-tetraarylporphyrins, $H_2$t(X)pp, with zirconyl nitrate hydrate, ZrO(N$O_3)_2{\cdot}xH_2$O. The products have been characterized by a variety of methods including $^1H\;NMR,\;^{13}C$ NMR, IR and UV-Vis spectroscopies, elemental analysis and conductance measurements. The data indicate that the meso-tetraarylporphyrins coordinate with two pyrrolenine nitrogen atoms to the zirconyl cation located above the distorted porphyrin plane and two protons remain on the pyrrole nitrogens. Such half sandwich-type sitting-atop complexes may be considered as models for the initial steps of the metallation of the macrocycles.

The LiFeP$O_4$ powder was synthesized by using the solid state reaction method with Fe($C_2O_4){\cdot}2H_2O,\;(NH_4)_2HPO_4,\;Li_2CO_3$, and chitosan as a carbon precursor material for a cathode of a lithium-ion battery. The chitosan added LiFePO4 powder was calcined at 350 ${^{\circ}C}$ for 5 hours and then 800 ${^{\circ}C}$ for 12 hours for the calcination. Then we calcined again at 800 ${^{\circ}C}$ for 12 hours. We characterized the synthesized compounds via the crystallinity, the valence states of iron ions, and their shapes using TGA, XRD, SEM, TEM, and XPS. We found that the synthesized powders were carbon-coated using TEM images and the iron ion is substituted from 3+ to 2+ through XPS measurements. We observed voltage characteristics and initial charge-discharge characteristics according to the C rate in LiFeP$O_4$ batteries. The obtained initial specific capacity of the chitosan added LiFeP$O_4$ powder is 110 mAh/g, which is much larger than that of LiFeP$O_4$ only powder.

Severe acute respiratory syndrome coronavirus (SARS-CoV) helicase separates the double-stranded nucleic acids using the energy from ATP hydrolysis. We have measured ATPase activity of SARS-CoV helicase in the presence of various types of nucleic acids. Steady state ATPase analysis showed that poly(U) has two-times higher turnover number than poly(C) with lower Michaelis constant. When M13 single-stranded DNA is used as substrate, the Michaelis constant was about twenty-times lower than poly(U), whereas turnover numbers were similar. However, stimulation of ATPase activity was not observed in the presence of double-stranded DNA. pH dependent profiles of ATP hydrolysis with the helicase showed that the optimal ATPase activities were in a range of pH 6.2 ~ 6.6. In addition, ATP hydrolysis activity assays performed in the presence of various divalent cations exhibited that $Mg^{2+}$ stimulated the ATPase activity with the highest rate and $Mn^{2+}$ with about 40% rate as compared to the $Mg^{2+}$.

Bioactivity-guided fractionation led to the isolation of two new phenylpropanoids, 3-O-p-coumaroyl-1-(4-hydroxy- 3,5-dimethoxyphenyl)-1-propanone (1) and 3-O-p-coumaroyl-1-(4-hydroxy-3,5-dimethoxyphenyl)-1-O-$\beta$-gulcopyranosylpropanol (2), together with three known compounds, N-p-coumaroylserotonin (3), N-feruloylserotonin (4) and p-coumaric acid (5) from the leaves of Sasa quelpaertensis Nakai. Their structures were elucidated by spectroscopic methods including 1D and 2D-NMR. Compared to arbutin (I$C_{50}$ 0.048 mM) as a control, compounds 3 and 4 exhibited stronger tyrosinase inhibition activities with an I$C_{50}$ values of 0.027 mM and 0.026 mM, respectively. Compounds 1 (I$C_{50}$ 0.055 mM) and 2 (I$C_{50}$ 0.053 mM) also showed strong activities.

A new cathode material based on Li$Ni_{0.8}Co_{0.15}Al_{0.05}O_2$ (LNCA)/polyaniline (Pani) composite was prepared by in situ self-stabilized dispersion polymerization in the presence of LNCA. The materials were characterized by fourier transform infrared spectroscopy (FT-IR), ultraviolet-visible spectroscopy (UV-Vis), X-ray diffraction (XRD), and scanning electron microscopy (SEM). Electrochemical properties including galvanostatic charge-discharge ability, cyclic voltammetry (CV), capacity, cycling performance, and AC impedance were measured. The synthesized LNCA/Pani had a similar particle size to LNCA and exhibited good electrochemical properties at a high C rate. Pani (the emeraldine salt form) interacts with metal-oxide particles to generate good connectivity. This material shows good reversibility for Li insertion in discharge cycles when used as the electrode of lithium ion batteries. Therefore, the Pani coating is beneficial for stabilizing the structure and reducing the resistance of the LNCA. In particular, the LNCA/Pani material has advantageous electrochemical properties.

Nanocrystalline Zn$Fe_2O_4$ oxide-semiconductor with spinel structure was synthesized by the polymerized complex (PC) method and investigated for its photocatalytic and photoelectric properties. The observation of a highly pure phase and a lower crystallization temperature in Zn$Fe_2O_4$ made by PC method is in total contrast to that was observed in Zn$Fe_2O_4$ prepared by the conventional solid-state reaction (SSR) method. The band gap of the nanocrystalline Zn$Fe_2O_4$ determined by UV-DRS was 1.90 eV (653 nm). The photocatalytic activity of Zn$Fe_2O_4$ prepared by PC method as investigated by the photo-decomposition of isopropyl alcohol (IPA) under visible light (${\geq}$ 420 nm) was much higher than that of the Zn$Fe_2O_4$ prepared by SSR as well as Ti$O_{2-x}N_x$. High photocatalytic activity of Zn$Fe_2O_4$ prepared by PC method was mainly due to its surface area, crystallinity and the dispersity of platinum metal over Zn$Fe_2O_4$.

Novel 2-aminothiazolinium based tripodal receptors were designed and synthesized. The binding property of these receptors toward various anions was investigated by the isothermal titration calorimetry (ITC) method. Receptor 4 recognized the acetate anion with 1:1 stoichiometry, whereas it bound the other oxoanions such as sulfate and phosphate in complex modes. By modifying the phenyl groups at the 4-position of the thiazoline rings of the tripodal receptor 4 to induce a mutual aromatic stacking interaction among the three ligands, receptor 10 showed totally different binding behavior, which gave rise to the 1:1 binding mode for the sulfate anion. This result was confirmed by ESI MS spectrometry.

Solubilities of carbon dioxide (C$O_2$) in a series of fluorine-free room temperature ionic liquids (RTILs), dialkylimidazolium dialkylphosphates and dialkylimidazolium alkylphosphites, were measured at 313∼333 K and pressures up to 5 MPa. Henry’s law coefficients as the solubility parameter of C$O_2$ in RTILs were derived from the isotherm of fugacity versus C$O_2$ mole fraction. The C$O_2$ solubility in a phosphorus-containing RTIL was found to increase with the increasing molar volume of the RTIL. In general, dialkylimidazolium dialkylphosphate exhibited higher absorption capacity than dialkylimidazolium alkylphosphite as long as the RTILs possess an identical cation. Among RTILs tested, 1-butyl-3-methylimidazolium dibutylphosphate [BMIM][B$u_2PO_4$] and 1-butyl-3-methylimidazolium butylphosphite [BMIM][BuHP$O_3$] exhibited similar Henry’s law coefficients to 1-butyl-3-methylimidazolium bis (trifluoromethylsulfonyl)imide ([BMIM][T$f_2$N]) and 1-butyl-3-methylimidazolium tetrafluoroborate ([BMIM][B$F_4$]), respectively. The Krichevsky-Kasarnovsky equation was employed to derive the C$O_2$ solubility parameter (Henry’s law coefficient) from the solubility data measured at elevated pressures.

Surface structure and molecular orientation of self-assembled monolayers (SAMs) formed by the spontaneous adsorption of tetrahydrothiophene (THT) and thiophene (TP) on Au(111) were investigated by means of scanning tunneling microscopy (STM) and carbon K-edge near edge X-ray absorption fine structure (NEXAFS) spectroscopy. STM imaging revealed that THT SAMs have a commensurate (3 ${\times}\;2\sqrt[]{3}$) structure containing structural defects in ordered domains, whereas TP SAMs are composed of randomly adsorbed domains and paired molecular row domains that can be described as an incommensurate packing structure. The NEXAFS spectroscopy study showed that the average tilt angle of the aliphatic THT ring and $\pi$-conjugated TP ring in the SAMs were calculated to be about $30^o\;and\;40^o$, respectively, from the surface normal. It was also observed that the $\pi$* transition peak in the NEXAFS spectrum of the TP SAMs is very weak, suggesting that a strong interaction between $\pi$-electrons and the Au surface arises during the self-assembly of TP molecules. In this study, we have clearly demonstrated that the surface structure and adsorption orientation of organic SAMs on Au(111) are strongly influenced by whether the cyclic ring is saturated or unsaturated.

Enzymatic syntheses of water soluble Bakuchiol glycosides were carried out in di-isopropyl ether organic media using amyloglucosidase from Rhizopus mold. The reactions were carried out under conventional reflux conditions and in supercritical $CO_2$ atmospheric conditions. Out of the eleven carbohydrate molecules employed for the reaction, D-glucose, D-ribose and D-arabinose gave glycosides in yields of 9.0% to 51.4% under conventional reflux conditions. Under supercritical $CO_2$ atmosphere (100 bar pressure at 50 ${^{\circ}C}$), bakuchiol formed glycosides with Dglucose, D-galactose, D-mannose, D-fructose, D-ribose, D-arabinose, D-sorbitol and D-mannitol in yields ranging from 9% to 46.6%. Out of the bakuchiol glycosides prepared, 6-O-(6-D-fructofruranosyl)bakuchiol showed the best antioxidant (1.4 mM) and ACE inhibitory activities (0.64 mM).

The Henry (nitroaldol) reaction proceeds under mild conditions with catalytic amount of tetramethylethylenediamine (TMEDA) to afford $\beta$-nitro alkanol in considerably excellent yield. Structurally diverse aldehydes react with nitromethane in presence of 0.3 equiv of TMEDA under solvent-free condition at rt. The low catalytic loading and mild reaction condition are the key features of the catalytic method.

The homogeneous B$F_3$ containing chiral Co(III) salen complexes were anchored non-covalently on the surfaces of mesoporous SBA-16 silica containing aluminum species. The Brönsted and Lewis acidic sites are attributed to the immobilization of fluorine functionalized chiral salen complexes on the supports. The FT-IR, UV, ESCA, and NMR analyses were performed to determine the structure of synthesized chiral salen catalysts. These heterogeneous catalysts could be applied in asymmetric ring opening of terminal epoxides by water and phenol derivatives. They showed very high enantioselectivity and yield more than 98% in the catalytic synthesis of optically active products.

Mesoporous TS-1 catalysts were prepared via a nanocasting route using two different carbon template sources of CMK-3 and commercial carbon black. Products were characterized by XRD, UV-Vis spectroscopy, SEM, TEM, and $N_2$ adsorption- desorption measurement. The catalytic performances of the samples for allylchloride epoxidation and oxidative desulfurization of the representative refractory sulfur compounds, dibenzothiophene and 4,6-dimethyldibenzothiophene, were compared against those of conventional TS-1. Whilst the allychloride epoxidation activity for the mesoporus TS-1 samples were similar, mesoporous TS-1 exhibited significantly higher catalytic activities than conventional TS-1 in oxidative desulfurization.

Although overlapping resonances have been studied extensively in conventional resonance theories, there have not been many studies on them in multichannel quantum defect theories (MQDT). In MQDT, overlapping resonances occur between the channels instead of states, which pose far greater difficulty. Their systematic treatment was obtained for cases involving degenerate closed channels by applying our previous theory, which decouples background scattering from the resonance scattering in the MQDT formulation. The use of mathematical theory on con-diagonalization and con-similarity was essential for handling the non-Hermitian symmetric complex matrix. Overlapping resonances in rare gas spectra of Ar, Kr and Xe were analyzed using this theory and the results were compared with the ones of the previous alternative parameterizations of MQDT which make the open-open part $K^{oo}$ and closed-closed part $K^{cc}$ of reactance submatrices zero. The comparison revealed that separation of background and resonance scatterings achieved in our formulation in a systematic way was not achieved in the representation of $K^{oo}\;=\;0\;and\;K^{cc}$ = 0 when overlapping resonances are present.

Soft lithography of polydimethyl-siloxane (PDMS), an elastomeric polymer, has enabled rapid and inexpensive fabrications of microfluidic devices for various biochemical and bioanalytical applications. However, fabrications of nanostructured PDMS components such as nanoslits remain extremely challenging because of deformation of PDMS material. One of the well-known issues is the unwanted contact between the surfaces of PDMS roof and bottom substrate, called ‘roof collapse’. Here we have developed a novel approach for the facile stabilization of PDMS nanoslits in the low height (130 nm)/width (100 $\mu$m) ratio without roof-collapse. Within 130 nm high nanoslits, we demonstrate the confinement of single DNA molecules. We believe that this approach will serve as a key to utilize PDMS as nanoslits for integrated microfluidic devices.

In this study, we have studied on improved performance of carbon nanotubes/titanium (CNT/TiO2) structure electrode for methylene blue (MB). The composite electrodes consisting of CNTs and a titanium oxide matrix with phenol resin binder was fabricated with a mixture method. The chemical and morphological structure of CNT/Ti$O_2$ composites were characterized by means of BET surface area, X-ray diffraction (XRD), scanning electron microscopy (SEM), UV-Vis absorption technique, Raman spectroscopy and energy dispersive X-ray (EDX). The electrode showed a remarkably enhanced performance for MB oxidation under UV illumination with or without electro-chemical reaction (ECR). Such a remarkably improved performance of the CNT/Ti$O_2$ structure electrode might be due to the enhanced MB oxidation by electro- and photo-generated electrons and holes in the CNTs and Ti$O_2$ under UV illumination with or without ECR.

The adsorptions of trimethygallium (TMG) and arsine (As$H_3$) on H/Si(100)-2x1 surface were theoretically investigated. In the case of TMG adsorption, methane loss reaction, surface methylation, hydrogen loss reaction and ring closing reaction channels were found. The mechanism of As$H_3$ adsorption on the surface was also identified. Among these, the methane loss reaction depositing –Ga(C$H_3)_2$ was found to be the major channel due to its low barrier height and the large exothermicity. The surface methylation reaction is the second most favorable channel. In contrast, arsine turned out to be less reactive on the surface, implying that Arsine surface reaction would be the rate limiting step in the overall ALD process.

An extensive phytochemical investigation of the polar fractions of a methanolic extract of Egyptian medicinal food, black cumin (seeds of Nigella sativa L.) led to the isolation of two new triterpene saponins, named sativosides A and B (1-2), along with four known saponins (3-6). Sativoside A (1) is the first example of saponins containing 18-ene triterpene aglycon not only in this Nigella genus but also in the family Ranunculaceae. The structure of the new saponins was elucidated mainly by a combination of 1D and 2D NMR data, together with HRFABMS and acid hydrolysis. Three compounds (1-3) showed the significant inhibition effect of phorbol 12-myristate 13-acetate (PMA) plus calcium ionophore A23187-induced production of IL-6 in a human mast cell (HMC-1) line.

Controlling cell-matrix interactions is critical in regulating cell phenotypes for tissue engineering applications. Cellular adhesion to synthetic extracellular matrices (ECMs) can be enhanced by introduction of adhesion ligands to the matrices. We tested the hypothesis that biophysical cues such as ligand organization in synthetic ECMs play an important role in modulating cell responses to the microenvironment. To investigate and monitor cell-matrix interactions, we used a fluorescence resonance energy transfer (FRET) technique with cell-interactive polymers generated by conjugating a peptide with the sequence of arginine-glycine-aspartic acid (RGD) to alginate hydrogels.

Liquid crystal display (LCD) devices contain a colour filter which can visualise colour images by transmitting or absorbing light. Colour properties of LCD mainly depend on colour materials such as pigments and polymeric binders. In this paper, colour properties were studied to improve colour quality of LCD. Generally, the colour properties can be classified into three categories which are colour purity, brightness and contrast ratio. For this study, photo resists were prepared by treatment of pigments and synthesis of polymeric binder. The treated pigments were dispersed and formulated with additives for preparing a photo resist that could be used for manufacturing colour filters. As a result of what we studied, type, mixture ratio and concentration of pigments were very important to improve colour purity of LCD device.

Ligand molecules that can recognize and interact with cancer cell surface marker proteins with high affinity and specificity should greatly aid the development of novel cancer diagnostics and therapeutics. HER-2/ErbB2/Neu (HER-2), a member of the epidermal growth factor receptor family, is specifically overexpressed on the surface of breast cancer cells and serves as both a useful biomarker and a therapeutic target for breast cancer. In this study, we aimed to isolate RNA aptamers that specifically bind to a HER-2-overexpressing human breast cancer cell line, SK-BR-3, using Cell-SELEX strategy. The selected aptamers showed strong affinity to SK-BR-3, but not to MDAMB- 231, a HER-2-underexpressing breast cancer cell line. In addition, we confirmed the specific targeting of HER-2 receptor by aptamers using an unrelated mouse cell line overexpressing human HER-2 receptor. The HER-2-targeting RNA aptamers could become a useful reagent for the development of breast cancer diagnostics and therapeutics.

A simple and safe method has been presented for conversion of olefins into bromohydrins using hydrogen bromide and hydrogen peroxide as bromide source by visible light induced within a very short time to get high yield bromohydrins along with a little mount dibromo-product. In this paper, cyclohexene is firstly carried out as the model substrate and investigated the bromination under HBr/$H_2O_2$ system using 150 W incandescent light irradiated in C$Cl_4$ within short time to get good yield of 2-bromocyclohexanol along with a little mount of 1,2-dibromocyclohexane; then, a series of alkenes are brominated to corresponding bromohydrins using the same protocol.

Inhibition of human phenylethanolamine N-methyltransferase (hPNMT) has been proposed as a method for the treatment of several mental processes which related on adrenaline metabolism. We performed in silico screening to identify flavonoid inhibitors of hPNMT using automated docking method and selected 9 inhibitor candidates based on ligand score (LigScore) and binding free energy (${\Delta}G_{bind}$) estimation. Among 9 flavonoid candidates, 7 flavonoids belong to flavones while the rest of them belong to flavanone. All candidates have common chemical features; two hydrogen bond interactions with side chain of Lys75 and backbone carbonyl oxygen of Asn39, and two hydrophobic interactions. One hydrophobic site is formed by Val53, Leu262, and Met258 and the other is made up of Phe182, Ala186, Tyr222, and Val269. This study can be helpful to understand the structural features for inhibition of PNMT and showed flavonoids as promising inhibitor candidates for hPNMT.

A 20-residue hybrid peptide CA(1-8)-MA(1-12) (CAMA) incorporating residues 1-8 of cecropin A (CA) and residues 1-12 of magainin 2 (MA) has high antimicrobial activity without toxicity. To investigate the effects of the total positive charges of CAMA on the antibacterial activity and toxicity, a hybrid peptide analogue (CAMA-syn) was designed with substitutions of $Ile^{10}\;and\;Ser^{16}$ with Lys. According to CD spectra, structure of CAMA-syn with increase of cationicity was very similar to that of CAMA in DPC micelle. CAMA-syn showed antimicrobial activity similar with CAMA while CAMA-syn has no hemolytic activity and much lower cytotoxicity against RAW 264.7 macrophage cells than CAMA. Also, CAMA and CAMA-syn significantly inhibited NO production by LPSstimulated RAW264.7 macrophage at 10.0∼20.0 $\mu$M. CAMA-syn displayed salt resistance on antimicrobial activity against Escherichia coli at the physiological concentrations of $CaCl_2\;and\;MgCl_2$. The combination studies of peptides and antibiotics showed that CAMA-syn has synergistic effects with synthetic compound and flavonoid against Enterococcus faecalis and VREF. CAMA-syn can be a good candidate for the development of new antibiotics with potent antibacterial and synergistic activity but without cytotoxicity.

We have performed replica-exchange molecular dynamics (REMD) simulations on the dimer formation of fibrilforming segments of $\alpha$-Synuclein (residues 71 - 82) using implicit solvation models with two kinds of force fields- AMBER parm99SB and parm96. We observed spontaneous formation of dimers from the extensive simulations, demonstrating the self-aggregating and fibril forming properties of the peptides. Secondary structure profile and clustering analysis showed that dimers with antiparallel $\beta$-sheet conformations, stabilized by well-defined hydrogen boding, are major species corresponding to global free energy minimum. Parallel dimers with partial $\beta$-sheets are found to be off-pathway intermediates. The relative instability of the parallel arrangements is due to the repulsive interactions between bulky and polar side chains as well as weaker backbone hydrogen bonds.