• Journal of the Korean Chemical Society
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• v.25 no.4
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• pp.219-227
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• 1981

The crystal structure of sulfamethoxypyridazine has been solved by the direct method and refined by least squares methods from three-dimensional data collected by the multiple-film technique to a final residual of 8.5%. Two molecules (A and B) in one asymmetric unit are different each other in the conformation about S-N(2) bond, and are linked together by N(2A)H${\ldots}$N(3B) and N(2B)H${\ldots}$O(1A)S hydrogen bonds. Benzene and pyridazine rings make the angles of $89^{\circ}$ and $77^{\circ}$ for molecules A and B respectively.

• Bulletin of the Korean Chemical Society
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• v.34 no.12
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• pp.3570-3576
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• 2013

Poly(methacrylic acid)-functionalized SBA-15 silicas (denoted as P-x-PMA/SBA-15 where x is molar ratio of TSPM/(TEOS+TSPM) in percentage in the initial mixture) were synthesized by co-condensation of tetraethoxysilane and varying contents of 3-(trimethoxysilyl)propyl methacrylate in acidic medium with the block copolymer Pluronic 123 as a structure directing agent and then polymerization by methacrylic acid in the presence of ammonium persulfate as an initiator. The functionalized materials were characterized by PXRD, TEM, SEM, IR, and $N_2$ adsorption-desorption at 77 K. The investigation of phenol adsorption in aqueous solution on the materials showed that the poly(methacrylic acid)-functionalized mesoporous silicas possess strong adsorption ability for phenol with interaction of various kinds of hydrogen bonds. The adsorption data were fitted to Langmuir isotherms and the maximum adsorption capacity of the three functionalized materials P-5-PMA/SBA-15, P-10-PMA/SBA-15, and P-15-PMA/SBA-15 to be 129.37 mg/g, 187.97 mg/g, and 78.43 mg/g, respectively, were obtained. The effect of the pH on phenol adsorption was studied.

• Journal of the Korean Institute of Telematics and Electronics
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• v.26 no.5
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• pp.38-45
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• 1989

We have studied the electrical characteristics of the hydrogenated amorphous silicon (a-Si:H) ambiploar thin film transistors (TET'S)using 100ppm boron-doped a-Si:H as an active layer. The enhancement of drain current due to the double injection behavior has been observed in the p-channel operation of the TFT. The drain current decreases with time in streched exponential form when the gate voltage is positive. The result indicates that the dangling bonds created by electron accumulation show identical time dependence as the diffusion of hydrogen in the film. We observed the experimental evidence that the doping efficiency changes either when the gate bias is applied or when the light is illuminated on boron-doped a-Si:H.

• Journal of the Korean Chemical Society
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• v.7 no.4
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• pp.293-298
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• 1963

The crystal structure of ethylenediamine dihydrochloride has been determined by the two-dimensional Patterson methods and refined by two-dimensional Fourier syntheses. The unit cell dimensions are a = 4.44${\pm}$0.02, b = 6.88${\pm}$0.02, c = 9.97${\pm}$0.02 ${\AA}$, ${\beta}$ = 92${\pm}$$1^{\circ}$. The space group is $P2_1_{/c}$. The carbon and nitrogen atoms in the ethylenediamine itself lie on one plane and its structure has a trans-form with a centre of symmetry in it, and C-C distance of 1.54 ${\AA}$, C-N distance of 1.48${\AA}$ and C-C-N bond angle of $109.07^{\circ}$. The molecules are linked by N-H${\cdots}$Cl hydrogen bonds with distance of 3.14, 3.16 and 3.22 ${\AA}$ forming three dimensional network. The values of reliability factor for F(okl), F(hol) and F(hko) are 0.11, 0.10 and 0.09 respectively.

• Bulletin of the Korean Chemical Society
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• v.31 no.9
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• pp.2627-2632
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• 2010

Hormone sensitive lipase (HSL) plays a major role in energy homeostasis and lipid metabolism. Several crystal structures of HSL-homolog proteins have been identified, which has led to a better understanding of its molecular function. HSL-homolog proteins exit as both monomer and dimer, but the biochemical and structural basis for such oligomeric states has not been successfully elucidated. Therefore, we determined the crystal structure of HSL-homolog protein EstE7 from a metagenome library at $2.2\;{\AA}$ resolution and characterized the oligomeric states of EstE7 both structurally and biochemically. EstE7 protein prefers the dimeric state in solution, which is supported by its higher enzymatic activity in the dimeric state. In the crystal form, EstE7 protein shows two-types of dimeric interface. Specifically, dimerization via the external ${beta}8$-strand occurred through tight association between two pseudosymmetric folds via salt bridges, hydrogen bonds and van der Waals interactions. This dimer formation was similar to that of other HSL-homolog protein structures such as AFEST, BEFA, and EstE1. We anticipate that our results will provide insight into the oligomeric state of HSL-homolog proteins.

• Korean Journal of Crystallography
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• v.12 no.3
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• pp.150-156
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• 2001

Nea-inositol is triclinic P???, with a =4.799(1), b=6.520(1), c=6.505(1) Å, α=70.61(1), β=69.41(1), γ=73.66(1)°, Z=1, molecular symmetry ???. Scyllo-inositol, from A, is monoclinic, P2₂/c, with a=5.089(1), c=11.948(2)Å, β=116.98(2)°, Z=2, molecular symmetry ???. Form B is triclinic, P???, with a=6.725(1), b=6.797(1), c=8.635(2)° Å, α=95.45(2), β=99.49(2), γ=99.19(2)°, Z=2, molecular symmetry ???. This crystal structure is pseudo-monoclinic, having two centrosymmetrical molecules with the almost identical conformation and orientation in the crystal lattice. The molecules have the expected chair conformations with puckering parameters of Q=0.609(2)Å for n대, 0.581(2)Å for Scyllo-A, and 0.566(2) Å for Scyllo-B. The bond lengths and angles are normal, C-C, 1.505 to 1.531 8A, C-O, 1.415 to 1.440 Å, C-C-C, 108.2 to 112.9°. The molecules are linked by systems of finite and infinite chains of hydrogen bonds.

• YAKHAK HOEJI
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• v.49 no.5
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• pp.428-436
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• 2005

DNA topoisomerase I(TOP1) helps the control of DNA replication, transcription and recombination by assist­ing breaking and rejoining of DNA double strand. Camptothecin (CPT) and its derivative, topotecan, are known to inhibit TOP1 by intercalating into TOP1-DNA complex. Recently various non-CPT intercalators are synthesized for a new class of TOP1 inhibitors. In this study, six compounds isolated from Poria cocos were investigated for their interaction with TOP1­DNA complex using the flexible docking program, FlexiDock. The binding modes were analyzed and compared with the TOP1 inhibition activities. The compounds that showed potent activity were intercalated between the + 1/-1 base pairs of DNA, located near the active site phosphotyrosine723 and formed hydrogen bonds with active site residues. On the other hand, compounds with no activity were not docked at all. The binding modes were well correlated with the inhibition activity, suggesting the possibility that potent inhibitors can be designed from the information presented by the docking study.

• Archives of Pharmacal Research
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• v.25 no.3
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• pp.275-279
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• 2002

The crystal structure of byakangelicin, one of furanocoumarin aldose reductase inhibitors, was determined by X-ray diffraction method. The crystal is triclinic, with a=8.114(1), b=10.194(1), $c=11.428(1)\AA,{\;}{\alpha}=111.50(1),{\}{\beta}=95.57(1),{\}{\gamma}=112.52(1)^{circ},{\;}D_x=1.41,{\;}D_m=1.39{\;}g/cm^3$, space group P1 and Z=2. The intensity data were collected by ${\omega}-2{\theta}$ scan method with $CuK_{a}$ radiations. The structure was solved by direct method and refined by full matrix least-squares procedure to the final R-value of 0.056. There are two molecules with different conformations in an asymmetric unit. The molecules are kept by two intermolecular O-HO type hydrogen bonds and van der Waal's forces in the crystal. The absolute configuration of the molecules was estimated to S-form by the 'Eta refinement' procedure.

• Journal of Integrative Natural Science
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• v.11 no.2
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• pp.93-100
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• 2018

Caspases, a family of cysteinyl aspartate-specific proteases plays a central role in the regulation and the execution of apoptotic cell death. Caspase-3 has been proven to be an effective target for reducing the amount of cellular and tissue damage because the activation of caspases-3 stimulates a signalling pathway that ultimately leads to the death of the cell. In this study, Hologram based Quantitative Structure Activity Relationship (HQSAR) models was generated on a series of Caspase-3 inhibitors named 3, 4-dihydropyrimidoindolones derivatives. The best HQSAR model was obtained using atoms, bonds, and hydrogen atoms (A/B/H) as fragment distinction parameter using hologram length 61 and 3 components with fragment size of minimum 5 and maximum 8. Significant cross-validated correlation coefficient ($q^2=0.684$) and non cross-validated correlation coefficients ($r^2=0.754$) were obtained. The model was then used to evaluate the eight external test compounds and its $r^2_{pred}$ was found to be 0.559. Contribution map show that presence of pyrrolidine sulfonamide ring and its bulkier substituent's makes big contributions for improving the biological activities of the compounds.

• Proceedings of the KIEE Conference
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• 1996.07c
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• pp.1443-1445
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• 1996

Hydrogen passivation enhances the electrical characteristics of poly-Si TFT(Thin Film Transistor). However, the weak Si-H bonds, generated during hydrogenation, degrade the stability of the device. So, we carried out the passivation treatment with $NH_3$ or $N_2$. We compared the effect of $NH_3$ or $N_2$ passivation treatments with that of hydrogenation in terms of stability. Through the $NH_3$ passivation treatment, we obtained the most improved subthreshold swing of 1.2V/decade from the initial subthreshold swing of 1.56V/decade. When electrical stress was given, the $NH_3$ passivated devices showed best electrical stability.