• BMB Reports
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• 제44권2호
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• pp.118-122
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• 2011

Most widely used secondary structure assignment methods such as DSSP identify structural elements based on N-H and C=O hydrogen bonding patterns from X-ray or NMR-determined coordinates. Secondary structure assignment algorithms using limited $C{\alpha}$ information have been under development as well, but their accuracy is only ~80% compared to DSSP. We have hereby developed SABA (Secondary Structure Assignment Program Based on only Alpha Carbons) with ~90% accuracy. SABA defines a novel geometrical parameter, termed a pseudo center, which is the midpoint of two continuous $C{\alpha}s$. SABA is capable of identifying $\alpha$-helices, $3_{10}$-helices, and $\beta$-strands with high accuracy by using cut-off criteria on distances and dihedral angles between two or more pseudo centers. In addition to assigning secondary structures to $C{\alpha}$-only structures, algorithms using limited $C{\alpha}$ information with high accuracy have the potential to enhance the speed of calculations for high capacity structure comparison.

• 한국결정학회지
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• 제3권1호
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• pp.31-36
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• 1992

플루오로시노론 아세토나이드, C24H30F2O6, 삼사 정계, 공간군 R3(육방정계 단위세포), a=b=17. 896 A., c: 18365 ,3,, V=5094.3 A',2:9 A(MoK a) =0.7107 k, D-: 1.31 g/cm", D.: 1.328 g/cm", T=298 K,1101 개의 독립된 회절반점에 대한 최종신뢰도값 R=0.050. 분자구조는 관련된 코티코 스테로이드 화합물의 구조와 일치한다. 3회 회전 대칭 관계에 있는 세개의 분자가 수소결합에 의해 서로 연결되어, c-축에수직한 층을 형성한다.

• 한국재료학회:학술대회논문집
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• 한국재료학회 2003년도 추계학술발표강연 및 논문개요집
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• pp.216-216
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• 2003

The layered nickel oxides (LiNiO$_2$) have been studied for possible use as cathode materials i3l 4V lithium batteries. Although LiCoO$_2$ has been known as the best candidate material for Li-ion batteries, which produces the best performance LiNiO$_2$ is generally accepted as an attractive cathode material, because of its various advantages such as lower cost higher discharge capacity and better reversibility. In this investigation, we calculated the electric state of LiNiO$_2$ using DV-X$\alpha$ molecular orbital method in order to obtain the information of chemical bonding among the Li, Ni and O. In LiNiO$_2$, alternate layers of Li and Ni occupy the octahedral sites of a cubic close packing of oxide ions, making up a rhombohedral structure with an R-3m space group, Li in 3a, Ni in 3b, and O in 6c sites. On the basis of this, we made the cluster model and studied ionization of each atoms and interaction between atoms according to Mullilcen population analysis.

• BMB Reports
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• 제30권5호
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• pp.346-351
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• 1997

The maximum adsorption/desorption conditions and the adsorption mechanism of globular proteins to vaccine adjuvants were determined. The maximum adsorption ratio of protein to the $Al^{3+}$ content of aluminum oxyhydroxide and the optimal adsorption pH are 2:1 (${\mu}g:{\mu}g$) for bovine serum albumin (BSA) at pH 6.0 and 2.5:1 (${\mu}g:{\mu}g$) for immunoglobulin G (IgG) at pH 7.0, respectively. The maximum adsorption ratio onto aluminum phosphate gel was 1.5:1 (${\mu}g$ Protein:${\mu}g$ $Al^{3+}$) at pH 5.0 for both BSA and IgG. Adsorption of the native globular proteins, BSA and IgG, to aluminum oxyhydroxide and aluminum phosphate gel was reversible as a function of pH. Complete desorption of these proteins from aluminum phosphate gel was observed at alkaline pH, whereas only 80~90% removal from aluminum oxyhydroxide was achieved with alkaline pH and 50 mM phosphate buffer. We conclude that electrostatic and hydrogen bonding interactions between the native proteins and adjuvants are important binding mechanisms for adsorption, and that the surface charge of the protein and the colloid components control the maximum adsorption conditions.

• 한국염색가공학회지
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• 제30권2호
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• pp.63-69
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• 2018

In this study, we report on successful attempt towards the synthesis of sulfur self-doped $g-C_3N_4$ by directly heating thiourea in air. The synthesized materials were characterized using UV-vis spectral technique, FT-IR, XRD and TEM analysis. Further, the obtained material shows an excellent detection of carcinogenic TNP(Tri nitro phenol) in the presence of 10-fold excess of various other common interferences. The strong inner filter effect and molecular interactions(electrostatic, ${\pi}-{\pi}$, and hydrogen bonding interactions) between TNP and the $S-g-C_3N_4$ Nano sheets led to the fluorescence quenching of the $S-g-C_3N_4$ Nano sheets with an excellent selectivity and sensitivity towards TNP compared to that of other nitro aromatics under optimal conditions and the detection limit calculated was found to be 6.324 nM for TNP. The synthesized nanocomposite provides a promising platform for the development of sensors with improved reproducibility and stability for ultra-sensitive and selective sensing of TNP.

• 대한의용생체공학회:의공학회지
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• 제28권4호
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• pp.484-493
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• 2007

Two polymeric prodrugs of PGE1 (prodrugs IVg and PNg) were newly synthesized. The drug conjugation proceeded in quantitative yield without decomposition of PGE1 to PGA1. With two types conjugates, PEG-PGE1 and PN-PGE1 with different spacer groups, we first discovered a possibility of slow release of PGE1 in blood circulatory system. PGE1 is conjugated with PEG and PN through the long alkylene spacers, and their availability as polymeric prodrugs is evaluated. Their drug-releasing behavior was examined both in phosphate buffer (pH=7.4) and rat plasma. Each prodrug was known to be highly stabile in the buffer solution. The drug-releasing rate became much faster in rat plasma than in the buffer solution due to the acceleration by the plasma enzymes. The drug-release was found to reach a plateau in rat plasma because the released PGE1 or its derivatives may be captured or decomposed by the plasma proteins. The slower drug-releasing rate of pro drug PNg in rat plasma is reasonably attributed to the molecular aggregation due to the hydrophobic bonding between the PGE1 moieties and spacers.

• Bulletin of the Korean Chemical Society
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• 제35권3호
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• pp.828-832
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• 2014

The spectroscopic properties of quercetin (QCT) were studied in the AOT reverse micelle by fluorescence spectroscopy. Because the molecular structure of QCT is completely planar, excited state intramolecular proton transfer (ESIPT) occurs between the -OH at C(5) and carbonyl oxygen via intramolecular hydrogen bonding. This ESIPT happens at the $S_1$ state but not at the $S_2$ state. Because QCT is a good donor-acceptor-conjugated molecule at the excited state, this molecule can emit strong fluorescence but shows no $S_1{\rightarrow}S_o$ emission due to this ESIPT. Since the $S_2{\rightarrow}S_1$ internal conversion was very slow due to the small Franck-Condon factors, $S_2{\rightarrow}S_o$ fluorescence emission was observed. All of the experimental results indicated that the QCT resided at the bound water interface and that the position of solute did not change significantly in the micelle at various water concentrations.

• Bulletin of the Korean Chemical Society
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• 제32권8호
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• pp.2531-2536
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• 2011

Ethanol is a prototype molecule used in probing catalytic reactivity of oxide catalysts such as $TiO_2$. In the present study, we adsorbed ethanol on $TiO_2$(001) at room temperature (RT) and the corresponding bonding state of ethanol was systematically studied by x-ray photoemission spectroscopy (XPS) using synchrotron radiation. Especially, we compared $TiO_2$(001) surfaces prepared in ultra-high vacuum (UHV) with different surface treatments such as $Ar^+$-sputtering and oxidation with molecular $O_2$, respectively. We find that the saturation coverage of ethanol at RT varies depending on the amount of reduced surface defects (e.g., $Ti^{3+}$) which are introduced by $Ar^+$-sputtering. We also find that the oxidized $TiO_2$(001) surface has other type of surface defects (not related to Ti 3d state) which can dissociate ethanol for further reaction above 600 K. Our C 1s core level spectra indicate clearly resolved features for the two chemically distinct carbon atoms from ethanol adsorbed on $TiO_2$(001), showing the adsorption of ethanol proceeds without C-C bond dissociation. No other C 1s feature for a possible oxidized intermediate was observed up to the substrate temperature of 650 K.

• Asian Pacific Journal of Cancer Prevention
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• 제17권3호
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• pp.1571-1576
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• 2016

Alteration of the acetylation status of chromatin and other non-histone proteins by HDAC inhibitors has evolved as an excellent epigenetic strategy in treatment of cancers. The present study was sought to identify compounds with positive pharmacological profiles targeting HDAC1. Analogues of Vorinostat synthesized by Cai et al, 2015 formed the test compounds for the present pharmacological evaluation. Hydroxamte analogue 6H showed superior pharmacological profile in comparison to all the compounds in the analogue dataset owing to its better electrostatic interactions and hydrogen bonding patterns. In order to identify compounds with even better high affinity and pharmacological profile than 6H and Vorinostat, virtual screening was performed. A total of 83 compounds similar to Vorinostat and 154 compounds akin to analogue 6H were retrieved. SCHEMBL15675695 (PubCid: 15739209) and AKOS019005527 (PubCid: 80442147) similar to Vorinostat and 6H, were the best docked compounds among the virtually screened compounds. However, in spite of having good affinity, none of the virtually screened compounds had better affinity than that of 6H. In addition SCHEMBL15675695 was predicted to be a carcinogen while AKOS019005527 is Ames toxic. From, our extensive analysis involving binding affinity analysis, ADMET properties predictions and pharmacophoric mappings, we report Vorinostat hydroxamate analogue 6H to be a potential candidate for HDAC inhibition in treatment of cancers through an epigenetic strategy.

• Archives of Pharmacal Research
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• 제2권2호
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• pp.99-110
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• 1979

The crystal structure of sulfapyridine, $C_{11}H_{11}N_{3}O_{2}S$, has been determined by X-ray diffraction method. The compound crystallizees in the monoclinic space group C2/c with a = 12, 80(4), b= 11.72(4), $c= 15.36(5){\AA}, {\beta}= 94(3)^{\circ}$and Z = 8. A total of 1133 observed reflections were collected by the Weissenberg method with CuKaradiation. Structure was solved by the heavy atom method and refined by isostropic block-diagonal least-squares method to the R value of 0.14. The nitrogen in the pyridine ring of sulfapyridine is associated with an extra-annular hydrogen. The C (benzene ring) S-N-C (pyridine ring) group adopts the gauche form with a fonformational angle of $71^{\circ}$. The benzene ring are inclined at angle of $84^{\circ}.to the pyridine ring plane. Sulfapyridine shows three different hydrogen bonding in the crystal. They are two N-H...O hydrogen bonds with the distance of 2.90 and 2.98${\AA}$ respectively, and on N-H...N with the distance of 3.06 ${\AA}$.