• Journal of Integrative Natural Science
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• v.8 no.2
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• pp.89-98
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• 2015

Chemoattractant receptor homologous molecule expressed on Th2 cells (CRTh2) is a G-protein coupled receptor targeted for inflammatory diseases such as asthma, allergic rhinitis and atopic dermatitis. In this study, pharmacophore modeling and comparative molecular field analysis (CoMFA) were performed on the series of 2-(2-(benzylthio)-1H-benzo[d]imidazol-1-yl) acetic acids derivatives. Five highly active compounds were used for generation of pharmacophore models using GASP module. The best pharmacophore model was selected and used as template for the alignment of compounds which was used for CoMFA analysis. The best predictions obtained for CoMFA was $q^2=0.545$, $r^2=0.756$. The predictive ability of the model was investigated using 15 test set compounds. Contour maps suggested that presence of bulky substituents at $5^{th}$ position of benzene ring connected to suphur atoms attached to imidazol ring will increase the activity of the compounds. The results obtained from this study will be useful to design more potent CRTh2 antagonists.

• Journal of Soil and Groundwater Environment
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• v.8 no.2
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• pp.70-77
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• 2003

Theoretical estimation of overall stoichiometry for the microbial degradation of hazardous organic compounds is described. Half-reaction method based on microbial energetics was used in the theoretical estimation. In addition to the half-reaction method, other theoretical methods such as intermediate formation, oxygenation reaction, and estimation of the standard free energy of formation by group contribution theory were also applied. As a case study, the application of these methods was demonstrated for the estimation of microbial kinetics in the biodegradation of phenanthrene which was chosen as a model hazardous organic compound along with glucose and hexadecane. The cell yield, oxygen requirement, nitrogen requirement, and mineralization ratio could be estimated from the overall stoichiometry. It is believed that these theoretical estimation methods are useful tools for practical design and assessment of bioremediation of soil and groundwater contaminated with hazardous organic compounds.

• Biotechnology and Bioprocess Engineering:BBE
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• v.9 no.3
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• pp.151-155
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• 2004

The bioremediation of water system contaminated with phenolic compounds having endocrine-disrupting activity, i.e. 2,4-dichlorophenol, 2,4-dichlorophenoxy acetic acid (2,4-D), and 2,4,5-trichlorophenoxy acetic acid (2,4,5-T), was investigated by using ozone oxidation and activated sludge treatment. Ozone oxidation (ozonation time: 30 min) followed by activated sludge treatment (incubation time: 5 days) was an efficient treatment method for the conversion of phenolic compounds in water into carbon dioxide and decreased the value of total organic carbon (TOC) up to about 10% of initial value. Furthermore, 2,4-D was dissolved in water containing salt, i.e. artificial seawater (ASW), and this water was used as model coastal water contaminated with phenolic compounds. The activated sludge treatment (incubation time: 5 days) could consume significantly organic acids produced from 2,4-D in the model costal water by the ozone oxidation (ozonation time: 30min) and decrease the value of TOC up to about 35% of initial value.

• Bulletin of the Korean Chemical Society
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• v.28 no.2
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• pp.200-206
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• 2007

Pharmacophore models for lymphocyte-specific protein tyrosine kinase (P56 LCK) were developed using CATALYST HypoGen with a training set comprising of 25 different P56 LCK inhibitors. The best quantitative pharmacophore hypothesis comprises of one hydrogen bond acceptor, one hydrogen bond donor, one hydrophobic aliphatic and one ring aromatic features with correlation coefficient of 0.941, root mean square deviation (RMSD) of 0.933 and cost difference (null cost-total cost) of 66.23. The pharmacophore model was validated by two methods and the validated model was further used to search databases for new compounds with good estimated LCK inhibitory activity. These compounds were evaluated for their binding properties at the active site by molecular docking studies using GOLD software. The compounds with good estimated activity and docking scores were evaluated for physiological properties based on Lipinski's rules. Finally 68 compounds satisfied all the properties required to be a successful inhibitor candidate.

• Applied Chemistry for Engineering
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• v.33 no.4
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• pp.431-435
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• 2022

The reduction of nitrogen-containing compounds (NC) containing the model crude methylnaphthalene oil (CMNO) of 5 compounds system was experimentally studied by solvent extraction. The model CMNO consisting of 3 kinds of NC including quinolone (QU), iso-quinoline (IQU), indole(IN) and 2 kinds of bicyclic aromatic compounds such as 1-methylnaphthalene (1MNA), 2-methylnaphthalene (2MNA) as raw materials, as well as the aqueous solution of formamide as a solvent, were used. The increase in the volume fraction of water to the solvent at the initial state (y_w,0) sharply decreased, but the distribution coefficient and the yield of NC conversely increased the selectivity of NC based on 2MNA, and an increase in the volume fraction of solvent to feed (S/F) simultaneously increased the distribution coefficient, yield and selectivity of NC. The yields of QU, IQU and IN under constant conditions (y_w,0 = 0.1, S/F = 1, equilibrium temperature 303 K) were 30%, 31% and 10%, respectively, and selectivity was 15, 15 and 20, respectively. From the excellent yield and selectivity of NC, the formamide extraction method of this study was expected as a method for reducing the NC contained in the model CMNO.

• Bulletin of the Korean Chemical Society
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• v.31 no.8
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• pp.2163-2169
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• 2010

G-protein coupled receptors (GPCRs) are involved in a wide variety of physiological processes and are known to be targets for nearly 50% of drugs. The various functions of GPCRs are affected by their cognate ligands which are mainly classified as agonists and antagonists. The purpose of this study is to develop a Bayesian classification model, that can predict a compound as either human GPCR agonist or antagonist. Total 6627 compounds experimentally determined as either GPCR agonists or antagonists covering all the classes of GPCRs were gathered to comprise the dataset. This model distinguishes GPCR agonists from GPCR antagonists by using chemical fingerprint, FCFP_6. The model revealed distinctive structural characteristics between agonistic and antagonistic compounds: in general, 1) GPCR agonists were flexible and had aliphatic amines, and 2) GPCR antagonists had planar groups and aromatic amines. This model showed very good discriminative ability in general, with pretty good discriminant statistics for the training set (accuracy: 90.1%) and a good predictive ability for the test set (accuracy: 89.2%). Also, receiver operating characteristic (ROC) plot showed the area under the curve (AUC) to be 0.957, and Matthew's Correlation Coefficient (MCC) value was 0.803. The quality of our model suggests that it could aid to classify the compounds as either GPCR agonists or antagonists, especially in the early stages of the drug discovery process.

• Journal of Korea Foundry Society
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• v.13 no.3
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• pp.276-284
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• 1993

The interfacial phenomena between intermetallic compounds and Al matrix have been studied at $680^{\circ}C$ for various holding time under argon atmosphere. Model experiments were performed using Fe, Ni and Ti wire to observe the interfacial phenomena. The interfacial phenomena between intermetallic compounds and Al matrix were analysed by optical microscope, SEM and EDX. The results of EDX and XRD showed that the interfacial zones of intermetallic compounds/Al matrix were composed of several intermetallic layers. The reaction layer was varied with holding time and heating temperature. The investigation of interfacial zones in the specimen as a function of heat treatment time at $680^{\circ}C$ indicated that the best heat treatment condition for squeeze casting was $680^{\circ}C$ for 5min.

• Elastomers and Composites
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• v.34 no.4
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• pp.299-314
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• 1999

Bonding metal and textile components to rubber has always posed a problem. In this paper, an attempt had been made to modify textile and metal surfaces for bonding with rubber. The metal surfaces were modified using silane coupling agents and textile fibers were modified using plasma polymerization techniques. Some results on adhesion of metals to a range of sulfur-cured rubber compounds using a combination of organofunctional silanes are given here. The treatment was not only effective for high-sulfur compounds but also for low-sulfur com pounds as used in engine mounts and even for some semi-EV compounds. Coatings of plasmapolymerized pyrrole or acetylene were deposited on aramid and polyester tire cords. Standard pull-out force adhesion measurements were used to determine adhesion of tire cords to rubber compounds. The plasma coatings were characterized by various techniques and the performance results are explained in an interpenetrating network model.

• The Korean Journal of Ceramics
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• v.7 no.1
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• pp.11-15
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• 2001

A thermodynamic assessment for the ZrO$_2$-TiO$_2$ system has been conducted. An optimal thermodynamic data set for this system is evaluated by the CALPHAD(CALculation of PHAse Diagram) method applied to experimental phase diagram and thermodynamic data. The liquid is described by ionic liquid model with two sublattices. The solubilities of the solid phases, tetragonal ZrO$_2$ and TiO$_2$(rutile), were described by subregular substitutional model with one sublattice. Two compounds, ZrTiO$_4$ and ZrTi$_2$O$_6$, are modeled as stoichiometric compounds.

• Journal of Integrative Natural Science
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• v.10 no.4
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• pp.202-208
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• 2017

Xanthine Oxidase is an enzyme, which oxidizes hypoxanthine to xanthine, and xanthine to uric acid. It is widely distributed throughout various organs including the liver, gut, lungs, kidney, heart, brain and plasma. It is involved in gout pathogenesis. Hence, in the present study, Hologram based Quantitative Structure Activity Relationship Study was performed on a series of Xanthine Oxidase antagonist named 2-(indol-5-yl) thiazole derivatives. The best HQSAR model was obtained using Atoms, Bonds, Connection, Hydrogen, Chirality and Donor Acceptor as fragment distinction parameter using hologram length 71 and 4 components with fragment size of minimum 2 and maximum 5. Significant cross-validated correlation coefficient ($q^2$= 0.563) and non cross-validated correlation coefficients ($r^2$= 0.967) were obtained. The model was then used to evaluate the six external test compounds and its $r^2{_{pred}}$ was found to be 0.798. Contribution map show that presence of propyl ring in indole thiazole makes big contributions for improving the biological activities of the compounds. We hope that our HQSAR model and analysis will be helpful for future design of xanthine oxidase antagonists.