• Bulletin of the Korean Chemical Society
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• v.32 no.9
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• pp.3255-3260
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• 2011

Two novel binuclear metal-organic coordination complexes $[Cd_2(L)_2(bpy)_2(H_2O)_2]{\cdot}6H_2O$ (1), $[Cd_2(L)_2(phen)_2-(H_2O)_2]{\cdot}2H_2O$ (2) (where L = 2-methylquinoline-3,4-dicarboxylate dianion, bpy = 2,2'-bipyridine, phen = 1,10-phenanthroline) have been synthesized under hydrothermal conditions and characterized by single crystal Xray diffraction, spectral method (IR), elemental analysis and thermal gravimetric analysis (TGA). Both 1 and 2 consist of two Cd(II) atoms bridged by two monoatomic bridging carboxylate groups from two L ligands, and the second carboxylate group of each L is monodentately coordinated to Cd(II), creating a sevenmembered chelating ring. The coordination at each metal nucleus is completed by a water molecule and a chelating bidentate molecule. The 3D structures of the complexes are stabilized by ${\pi}-{\pi}$ stacking interactions and hydrogen-bonds.

• Bulletin of the Korean Chemical Society
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• v.29 no.3
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• pp.656-662
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• 2008

Antagonists of the d -opioid receptor are effective in overcoming resistance against analgesic drugs such as morphine. To identify novel antagonists of the d -opioid receptor that display high potency and low resistance, we performed 3D-QSAR analysis using chemical feature-based pharmacophore models. Chemical features for d -opioid receptor antagonists were generated using quantitative (Catalyst/HypoGen) and qualitative (Catalyst/HipHop) approaches. For HypoGen analysis, we collected 16 peptide and 16 non-peptide antagonists as the training set. The best-fit pharmacophore hypotheses of the two antagonist models comprised identical features, including a hydrophobic aromatic (HAR), a hydrophobic (HY), and a positive ionizable (PI) function. The training set of the HipHop model was constructed with three launched opioid drugs. The best hypothesis from HipHop included four features: an HAR, an HY, a hydrogen bond donor (HBD), and a PI function. Based on these results, we confirm that HY, HAR and PI features are essential for effective antagonism of the d -opioid receptor, and determine the appropriate pharmacophore to design such antagonists.

• Journal of Microbiology and Biotechnology
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• v.22 no.6
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• pp.793-799
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• 2012

A gene related to high pristinamycin yield in Streptomyces pristinaespiralis was selected by amplified fragment length polymorphism (AFLP) and its functions were investigated by gene disruption. First, a 561 bp polymorphic sequence was acquired by AFLP from high-yield recombinants compared with the S. pristinaespiralis ancestor ATCC25486, indicating that this approach is an effective means of screening for valuable genes responsible for antibiotic yield. Then, a 2,127 bp open reading frame of a gene designated spy1 that overlaps with the above fragment was identified and its structure and biological functions were investigated. In silico analysis of spy1 encoding a deduced 708-amino-acid-long serine/threonine protein kinase showed that it only contains a catalytic domain in the N-terminal region, which is different from some known homologs. Gene inactivation of chromosomal spy1 indicated that it plays a pleiotropic regulatory function in pristinamycin production, with a positive correlation to pristinamycin I biosynthesis and a negative correlation to pristinamycin II biosynthesis.

• Korea-Australia Rheology Journal
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• v.12 no.1
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• pp.83-92
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• 2000

In resin transfer molding (RTM) process, preplaced fiber mat is set up in a mold and thermoset resin is injected into the mold. An important interest in RTM process is to minimize cycle time without sacrificing part quality or increasing cost. In this study, the numerical simulation and optimization process in filling stage were conducted in order to determine the optimum gate locations. Control volume finite element method (CVFEM) was used in this numerical analysis with the coordinate transformation method to analyze the complex 3-dimensional structure. Experiments were performed to monitor the flow front to validate simulation results. The results of numerical simulation predicted well the experimental results with every single, simultaneous and sequential injection procedure. We performed the optimization analysis for the sequential injection procedure to minimize fill time. The complex geometry of an automobile bumper core was chosen. Genetic algorithm was used in order to determine the optimum gate locations with regard to 3-step sequential injection case. These results could provide the information of the optimum gate locations in each injection step and could predict fill time and flow front.

• Bulletin of the Korean Chemical Society
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• v.27 no.9
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• pp.1289-1292
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• 2006

Potassium(I) with 5,7-dihydroxy-6,4'-dimethoxyisoflavone-3'-sulfonate (L) assembles to K($H_2O$)L (L = 5,7-dihydroxy-6,4'-dimethoxyisoflavone-3'-sulfonate). It was characterized by single-crystal X-ray diffraction, element analysis, IR and $^1H$ NMR spectroscopy. It crystallizes in the monoclinic space group $P2_1$/n and reveals a seven-coordinate complex. Polyhedra potassium chains, C-H${\cdot}{\cdot}{\cdot}\pi$ and C-H${\cdot}{\cdot}{\cdot}$O and O-H${\cdot}{\cdot}{\cdot}$O hydrogen bonds lead K($H_2O$)L to a three-dimensional network structure. The biological activity of resistance to hypoxia was tested, and the results showed that the biological activity of resistance to hypoxia of K($H_2O$)L is as good as that of its precursor, irisolidone.

• Journal of the Korean Magnetic Resonance Society
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• v.20 no.2
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• pp.36-40
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• 2016

MRA1997 is a highly conserved protein from mycobacterial strains. However, no structural and functional information is associated with it. Thus, to obtain details about structure and function of this protein, we have utilized NMR spectroscopy. The recombinant MRA1997 was highly purified and its DNA binding mode was characterized. The tertiary structure of MRA1997 was modeled on the basis of our NMR chemical shift data combined with the webserver CS23D. The binding of MRA1997 with DNA was first monitored by electrophoresis mobility shift assays. The residues involved in DNA binding are identified using NMR chemical shift perturbation experiments. Based on our study, we suggest that MRA1997 interacts with DNA and may play an important role in Mycobacterium tuberculosis physiology.

• Journal of Korean Society for Atmospheric Environment
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• v.20 no.6
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• pp.759-771
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• 2004

This study analyzed concentrations of volatile organic compounds (VOCs) produced from incineration of plastic wastes at $600^{\circ}C$. The plastic wastes used in this study included polyethyleneterephthlate (PETE), high density polyethylene (HOPE), polyvinyl chloride (PVC), low density polyethylene (LOPE), polypropylene (PP), polystyrene (PS) and other. Plastic wastes were heated from room temperature upto $600^{\circ}C$ providing the compressed air inside of a small-scale electric furnace for 90 minutes and then they were oxidized (incinerated) for 60 minutes at $600^{\circ}C$ maintaining the same air supply. VOCs emitted from the incineration process were sampled using an air sampling pump and Tedlar air bags for 150 minutes and then the components and concentrations of the VOCs were analyzed by a GC-MS. The most prominent chemical structure of the VOCs obtained from the incineration process of the HOPE, LOPE and PP, which include ethylene groups in their main chains, was identified as aliphatic hydrocarbons such as 1-hexene. However, aromatics such as benzene were major chemical structure from the incineration of PETE, PVC and PS which include benzene rings in their main chains. This study estimated the total VOC production from the incineration of the plastic wastes based on the real plastic waste production and the emission factors. 64% and 27% of the total VOC emissions consisted of aliphatic hydrocarbons and aromatics, respectively, which have double bonds within their molecular structure and thus a high ground level ozone formation potential.

• Natural Product Sciences
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• v.21 no.4
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• pp.227-230
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• 2015

Chemical investigation of the fermentation broth of a Soft Coral-Derived fungus Pestalotiopsis sp., led to the isolation of a new phthalide derivative, pestalotiolide A (1), three known analogues (2, 3 and 4), along with 5'-O-acetyl uridine (5) first isolated as a natural product. The structure of the new compound (1) was established by comprehensive spectroscopic analysis and chemical methods. Compounds 1 - 4 possessed varying degrees of antiviral activities, which was reported for the first time. Compared to the positive control ribavirin ($IC_{50}=418.0{\mu}M$), pestalotiolide A (1) exhibited significant anti-EV71 activity in vitro, with an $IC_{50}$ value of $27.7{\mu}M$. Furthermore, the preliminary structure-activity relationship of antiviral activities was also discussed.

• Journal of the Korean Solar Energy Society
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• v.28 no.1
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• pp.33-42
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• 2008

Zr-O ($Zr-ZrO_2$) cermets solar selective coatings with a double cermets layer film structure were prepared using a DC (direct current) magnetron sputtering method. The typical film structure from surface to bottom substrate were an $Al_2O_3$ anti-reflection layer on a double Zr-O cermets layer on an Al metal infrared reflection layer. Optical properties of optimized Zr-O cermets solar selective coating had an absorptance of ${\alpha}\;=\;0.95$ and thermal omittance of ${\epsilon}\;=\;0.10\;(100^{\circ}C)$. The absorbing layer of Zr-O cermets coatings on glass and silicon substrate was identified as being amorphous by using XRD. AFM showed that ZF-O cermets layers were very smooth and their surface roughness were approximately $0.1{\sim}0.2 nm$. The chemical analysis of the cermets coatings were determined by using XPS. Chemical shift of photoelectron binding energy was occurred due to the change of Zr-O cermets coating structure deposited with increase in oxygen flow rate. The result of thermal stability test showed that the Zr-O cermets solar selective coating was stable for use at temperature below $350^{\circ}C$.

• Bulletin of the Korean Chemical Society
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• v.28 no.9
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• pp.1539-1544
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• 2007

1-Phenyl-3-p-fluorophenyl-5-p-chlorophenyl-2-pyrazoline has been synthesized and characterized by elemental analysis, IR, UV-Vis and X-ray single crystal diffraction. Density functional calculations show that B3LYP/6-311G** method can reproduce the structural parameters. The electronic absorption spectra have been predicted based on the optimized structure by using 6-311G** and 6-311++G** basis sets and compared with the experimental values. The results indicate that TD-DFT method can only predict the electronic absorption spectra of the system studied here approximately. On the basis of vibrational analyses, the thermodynamic properties of the title compound at different temperatures have been calculated, revealing the correlations between ,C0p,m,S0m,H0m and temperature.