• Archives of Pharmacal Research
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• v.29 no.1
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• pp.16-25
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• 2006

A novel series of 1-(1-benzofuran-2-yl-ethylidene)-4-substituted thiosemicarbazides (2a-d) along with some derived ring systems: substituted-2,3-dihydro-thiazoles(3a-c, 4a-f) and thiazolidin-4-ones(5a-d and 6a-d), were synthesized. In addition, cyanoacetic acid-(1-benzofuran-2-yl-ethylidene) hydrazide(7) was used to prepare another new series of compounds consisting of substituted pyridin-2(1H)-ones(8a-c); 2-thioxo-2,3-dihydro-thiazoles(9a-d) and 2-thioxo-2,3-dihydro-6H-thiazolo[4,5-d]pyrimidin-7-ones (10a-c, 11a-c). The absolute configuration of compound 5c was determined by X-ray crystallography. The compounds prepared were evaluated for their in vitro anti-HIV, anticancer, antibacterial, and antifungal activities. Among the tested compounds, compounds 5c and 9a produced a significant reduction ㅐ ㄹ the viral cytopathic effect (93.19% and 59.55%) at concentrations $>2.0{\times}10^{-4}\;M\;and\;2.5{\times}10^{-5}\;M$respectively. Compound 9a was confirmed to have moderate anti-HIV activity. Compounds 2a, 2d, and 5c showed mild antifungal activity. However, none of the tested compounds showed any significant anticancer activity.

• Bulletin of the Korean Chemical Society
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• v.26 no.7
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• pp.1044-1050
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• 2005

The reaction of cis-[Cr([14]-decane)($OH_2)_2]^+$ ([14]-decane = rac-5,5,7,12,12,14-hexamethyl-1,4,8,11-teraazacyclotetradecane) with auxiliary ligands {$L_a$ = isothiocyanate ($NCS^-$), azide ($N3^-$) or chloroacetate(caa)} leads to a new cis-[Cr([14]-decane)($NCS)_2]ClO_4{\cdot}H_2O$ (1), cis-[Cr([14]-decane)($N_3)_2]ClO_4$ (2) or cis-[Cr([14]-decane)($caa)_2]ClO_4$ (3). These complexes have been characterized by a combination of elemental analysis, conductivity, IR and Vis spectroscopy, mass spectrometry, and X-ray crystallography. Analysis of the crystal structure of cis-[Cr([14]-decane)($NCS)_2]ClO_4{\cdot}H_2O$ reveals that central chromium(III) has a distorted octahedral coordination environment and two $NCS^-$anions are bonded to the chromium(III) ion via the Ndonor atom in the cis positions. The angle $N_{axial}-Cr-N_{axial}$ deviates by 13$^{\circ}$ from the ideal value of 180$^{\circ}$ for a perfect octahedron. The bond angle N-Cr-N between the Cr(III) ion and the two nitrogen atoms of the isothiocyanate ligands is close to 90$^{\circ}$. The bond lengths of Cr-N between the chromium and $NCS^-$groups are 1.964(5) and 2.000(5) $\AA$. They are shorter than those between chromium and nitrogen atoms of the macrocycle. The IR spectra of 1, 2 and 3 display bands at 2073, 1344 and 1684 $cm^{-1}$ attributed to the $NCS^-$, ${N_3}^-$ and caa groups stretching vibrations, respectively.

• Bulletin of the Korean Chemical Society
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• v.29 no.9
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• pp.1711-1716
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• 2008

The reaction of copper(II) chloride with phenyl-N-[(pyridine-2-yl)methylene]methaneamide (ppmma) leads to a new $\mu$ -chloro bridged dimeric [Cu(ppmma)$Cl_2$]$_2$ complex, whereas a reaction of copper(II) bromide with ppmma affords a monomeric Cu(ppmma)$Br_2$ complex. Both complexes have been characterized by X-ray crystallography and electronic absorption spectroscopy. The crystal structural analysis of [Cu(ppmma)$Cl_2$]$_2$ shows that the two Cu(II) atoms are bridged by two chloride ligands, forming a dimeric copper(II) complex and the copper ion has a distorted square-pyramidal geometry ($\tau$ = 0.2). The dimer units are held through a strong intermolecular $\pi-\pi$ interactions between the nearest benzyl rings. On the other hand, Cu(ppmma)Br2 displayed a distorted square planar geometry with two types of strong intermolecular π-π interaction. EPR spectrum of [Cu(ppmma)$Cl_2$]$_2$ in frozen glas s at 77 K revealed an equilibrium between the mononuclear and binuclear species. The magnetic susceptibilities data of [Cu(ppmma)$Cl_2$]$_2$ and Cu(ppmma)$Br_2$ follow the Curie-Weiss law. No significant intermolecular magnetic interactions were examined in both complexes, and magnetic exchange interactions are discussed on the basis of the structural features.

• Bulletin of the Korean Chemical Society
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• v.30 no.11
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• pp.2754-2758
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• 2009

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.

• Korean Journal of Crystallography
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• v.1 no.2
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• pp.99-104
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• 1990

The hetero-epitaxial growth of AmB v type onto-electronic material is attempted by means of the laser-induced chemical vapour deposition technique. The bimolecular gas phase reaction of trimethylgallium with ammonia on (001) alumina substrate for the epitaxy of gallium nitride is chosen as a model system. In this study, ArF exciter laser (193nm) is employed as a photon source. Marked difference is found in nucleation and in subsequent crystal incorporation between the doposits formed with and without the laser-irradiation. The surface coverage with isomorphically grown drystallites is pronounced upon "volume-excited" irradiation in comparison with the conventional thermal process. As to the crystal structure of the grown layers, the laser-induced deposits of GaN may be represented by either of the following two models: (001) plane of sapphire //y (001) plane of wurtzite-type GaN, OR (001) plane of sapphire//(001) plane of wurtzite-type-GaN (111) plane of twinned zinc blende-type GaN.

• Korean Journal of Crystallography
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• v.6 no.1
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• pp.43-48
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• 1995

The crystal structure of P-toluenesulfonanilide, C13H13NO2S is monoclinic, space group P21/c, a=8.777(1)Å, b=9.784(2)Å, c=15.139(2)Å, β=99.00(1)°, Z=4, V=1284.0(6)Å3, Dc=1.28g/cm33, λ(Mo-Kα)=0.71069Å, μ=2.3cm-1, F(000)=520, Temperature : 293±3K, R=0.038 for 711 Fo<3.0σ unique observed reflection. The structure was determuned by direct method and refined by full-matrix least squares refinement. Two benzene rings have the dihedral angle of 68.4°. Moleculs are accumulated according to the c axis with two fold screw and contacted by van der Walls force.

• Bulletin of the Korean Chemical Society
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• v.24 no.5
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• pp.605-609
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• 2003

The lower-order lithium organocyanocuprate compound, (THF)₃Li(NC)Cu($C_6$H₃-2,6-Mes₂) (1), and the bulky terphenyl Grignard reagent, Br(THF)₂Mg($C_6$H₃-2,6-Trip₂) (2), have been synthesized and structurally characterized both in the solid state by single crystal x-ray crystallography and in solution by multi-nuclear NMR and IR spectroscopy. The compound (1) was isolated as a monomeric contact ion-pair in which the C (organic ipso)-Cu-CN-Li atoms are coordinated linearly. The lithium has a tetrahedral geometry as a result of solvation by three THF molecules. The compound (1) is the first example of fully characterized monomeric lower order lithium organocyanocuprate. The bulky Grignard reagent (2) was also isolated as a monomer in which the magnesium, solvated by two THF molecules, has a distorted tetrahedral geometry. The crystals of (1) possess triclinic symmetry with the space group $P{\={1}}$, Z = 2, with a = 12.456(3) Å, b = 12.508(3) Å, c = 13.904(3) Å, α = 99.81°, β = 103.72(3)°, and γ = 119.44(3)°. The crystals (2) have a monoclinic symmetry of space group $P2_{1/C}$, Z = 4, with a = 13.071(3) Å, b = 14.967(3) Å, c = 22.070(4) Å, and β = 98.95(3)°.

• Bulletin of the Korean Chemical Society
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• v.27 no.11
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• pp.1809-1814
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• 2006

The L-Valinate anion coordinating zinc complex, [$Zn(val)_2(H-2O)$], was isolated and structurally characterized by single crystal X-ray crystallography. The crystal possess orthorhombic symmetry with a space group $P2_12_12_1$, Z = 4, and a = 7.4279(2)$\AA$, b = 9.4342(2)$\AA$, c =20.5862(7)$\AA$ respectively. The compound features a penta-coordinate zinc ion in which the two valine anion molecules are directly coordinating the central zinc metal ion via their N (amine) and O (carboxylate) atoms, and an additional coordination to zinc is made by water molecule (solvent) to form a distorted square pyramidal structure. In addition, further synthesis of the valine capped ZnS:Mn nanocrystal from the reaction of [$Zn(val)_2(H-2O)$] precursor with $Na_2S$ and 1.95 weight % of $Mn^{2+}$ dopant is described. Obtained valine capped nanocrystal was water dispersible and was optically characterized by UV-vis and solution PL spectroscopy. The solution PL spectrum for the valine capped ZnS:Mn nanocrystal showed an excitation peak at 280 nm and a very narrow emission peak at 558 nm respectively. The measured and calculated PL efficiency of the nanocrystal in water was 15.8%. The obtained powders were characterized by XRD, HR-TEM, and EDXS analyses. The particle size of the nanocrystal was also measured via a TEM image. The measured average particle size was 3.3 nm.

• Molecules and Cells
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• v.39 no.6
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• pp.495-500
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• 2016

We have solved the crystal structure of a predicted fructose-specific enzyme $IIB^{fruc}$ from Escherichia coli ($EcEIIB^{fruc}$) involved in the phosphoenolpyruvate-carbohydrate phosphotransferase system transferring carbohydrates across the cytoplasmic membrane. $EcEIIB^{fruc}$ belongs to a sequence family with more than 5,000 sequence homologues with 25-99% amino-acid sequence identity. It reveals a conventional Rossmann-like ${\alpha}-{\beta}-{\alpha}$ sandwich fold with a unique ${\beta}$-sheet topology. Its C-terminus is longer than its closest relatives and forms an additional ${\beta}$-strand whereas the shorter C-terminus is random coil in the relatives. Interestingly, its core structure is similar to that of enzyme $IIB^{cellobiose}$ from E. coli ($EcIIB^{cel}$) transferring a phosphate moiety. In the active site of the closest $EcEIIB^{fruc}$ homologues, a unique motif CXXGXAHT comprising a P-loop like architecture including a histidine residue is found. The conserved cysteine on this loop may be deprotonated to act as a nucleophile similar to that of $EcIIB^{cel}$. The conserved histidine residue is presumed to bind the negatively charged phosphate. Therefore, we propose that the catalytic mechanism of $EcEIIB^{fruc}$ is similar to that of $EcIIB^{cel}$ transferring phosphoryl moiety to a specific carbohydrate.

• Proceedings of the Korean Information Science Society Conference
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• 2003.10b
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• pp.826-828
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• 2003

이제까지 Protein이나 RNA와 같은 분자의 구조는, 대부분 X-ray crystallography나 Nuclear Magnetic Resonance (NMR) 방법을 통해 분석이 이루어 졌다. 이 방법들은 실제 분자를 직접 원자레벨에서 분석하는 방법으로, 분자를 구성하는 모든 원자의 3차원 좌표 정보를 얻어 낼 수 있다. 원자의 3차원 좌표 정보는 분자의 전체적인 모양과 구조를 이해하는데 유용한 정보이다. 하지만, 분자의 구조를 좀 더 완벽히 이해하기 위해서는 원자 레벨의 좌표 정보 보다는 좀 더 높은 차원에서의 구조 정보가 필요하다. 특히 분자의 구조를 예측하거나, 분자들 사이에 결합 관계를 예측하기 위해서는, 원자 레벨의 정보만으로는 필요한 모든 정보를 얻을 수 없다. 이러한 경우, 분자의 2차원 또는 3차원 구조 요소 (structural elements)가 더욱 좋은 정보를 제공해 줄 수 있다. Protein 분자의 경우. 이미 3차원 좌표 정보를 이용해서, 2차원 구조 요소를 알아내는 자동화된 방법이 알려져 있다. 그러나 RNA의 경우 protein에 비해 알려진 결정 구조가 적기 때문에. 아직까지 2차원 구조 요소나 3차원 구조 요소를 알아내는 자동화된 방법이 알려져 있지 않다. 따라서, 이제까지는 RNA의 구조 요소를 알아내기 위해, 사람이 직접 RNA분자의 3차원 좌표 정보를 분석함으로써 많은 시간과 노력이 필요했다. 이 때문에, 우리는 RNA의 원자들의 3차원 좌표 정보를 이용해서, 2차원 구조요소와 3차원 구조 요소 정보를 자동화된 방법으로 밝혀내는 알고리즘을 개발하였다. 우리는 분자를 구성하고 있는 원자들의 3차원 좌표 정보를 Protein data bank (PDB)에서 가져왔다. 우리의 알고리즘은 PDB file형태의 데이터라면 protein-RNA 복합체나 RNA 분자 모두에서 RNA의 2차원 구조 요소나 3차원 구조 요소를 얻어낼 수 있다. 우리의 연구는 RNA의 원자레벨의 3차원 좌표 정보를 이용해서 RNA의 구조 요소를 뽑아내는 첫 번째 시도로, 우리의 알고리즘을 통해 얻어진 구조 정보는 RNA의 구조 예측 연구나. protein-RNA complex의 결합 예측 연구에 많은 도움을 줄 수 있으리라 기대된다.