• Bulletin of the Korean Chemical Society
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• v.35 no.8
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• pp.2494-2504
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• 2014

P38 mitogen activated protein (MAP) kinase is an important anti-inflammatory drug target, which can be activated by responding to various stimuli such as stress and immune response. Based on the conformation of the conserved DFG loop (in or out), binding inhibitors are termed as type-I and II. Type-I inhibitors are ATP competitive, whereas type-II inhibitors bind in DFG-out conformation of allosteric pocket. It remains unclear that how these allosteric inhibitors stabilize the DFG-out conformation and interact. Organosilicon compounds provide unusual opportunity to enhance potency and diversity of drug molecules due to their low toxicity. However, very few examples have been reported to utilize this property. In this regard, we performed docking of an inhibitor (BIRB) and its silicon analog (Si-BIRB) in an allosteric binding pocket of p38. Further, molecular dynamics (MD) simulations were performed to study the dynamic behavior of the simulated complexes. The difference in the biological activity and mechanism of action of the simulated inhibitors could be explained based on the molecular mechanics/generalized Born surface area (MM/GBSA) binding free energy per residue decomposition. MM/GBSA showed that biological activities were related with calculated binding free energy of inhibitors. Analyses of the per-residue decomposed energy indicated that van der Waals and non-polar interactions were predominant in the ligand-protein interactions. Further, crucial residues identified for hydrogen bond, salt bridge and hydrophobic interactions were Tyr35, Lys53, Glu71, Leu74, Leu75, Ile84, Met109, Leu167, Asp168 and Phe169. Our results indicate that stronger hydrophobic interaction of Si-BIRB with the binding site residues could be responsible for its greater binding affinity compared with BIRB.

• Archives of Pharmacal Research
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• v.29 no.11
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• pp.969-976
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• 2006

Novel chalcones were found as potent inhibitors of interleukin-5 (II-5). 1-(6-Benzyloxy-2-hydroxyphenyl)-3-(4-hydroxyphenyl)propenone (2a, 78.8% inhibition at $50\;{\mu}M,\;IC_{50}=25.3\;{\mu}M$) was initially identified as a potent inhibitor of IL-5. This activity is comparable to that of budesonide or sophoricoside (1a). The benzyloxy group appears to be critical for the enhancement of the IL-5 inhibitory activity. To identify the role of this hydrophobic moiety, cyclohexyloxy (2d), cyclohexylmethoxy (2c), cyclohexylethoxy (2e), cyclohexylpropoxy (2f), 2-methylpropoxy (2g), 3-methylbutoxy (2h), 4-methylpentoxy (2i), and 2-ethylbutoxy (2j) analogs were prepared and tested for their effects on IL-5 bioactivity. Compounds 2c ($IC_{50}=12.6\;{\mu}M$), 2d ($IC_{50}=12.2\;{\mu}M$), and 2i ($IC_{50}=12.3\;{\mu}M$) exhibited the most potent activity. Considering the cLog P values of 2, the alkoxy group contributes to the cell permeability of 2 for the enhancement of activity, rather than playing a role in ligand motif binding to the receptor. The optimum alkoxy group in ring A of 2 should be one that provides the cLog P of 2 in the range of 4.22 to 4.67.

• Tribology and Lubricants
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• v.39 no.5
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• pp.190-196
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• 2023

Anti-adhesion coatings are very important in the processing of adhesive materials such as optical clear adhesive (OCA) films. Choosing the appropriate release coating material for dies and tools can be quite challenging. Hydrophobic surface treatment is usually performed, and its performance is often estimated by the static water contact angle (CA). However, the relationship between the release performance and the CA is not well understood. In this study, the water CAs of surfaces coated with anti-adhesion materials and the peel strengths of the acrylic-based adhesive films are evaluated. STC5 and SUS304 are selected as the base materials. Base materials with different surface roughnesses are produced by hairline finishing, mirror-polishing, and end milling. Four fluoropolymer compounds, including a self-assembled monolayer, are selected to make the base surface hydrophobic. Static, advancing, and receding CAs are mostly increased due to the coating, but the CA hysteresis is found to increase or decrease depending on the coating material. The peel strengths all decreased after coating and are largely dependent on the coating material, with significantly lower values observed for fluorosilane and perfluoropolyether silane coatings. The peel strength is observed to correlate better with the static CA and advancing CA than with the receding CA or hysteresis. However, it is not possible to accurately predict the anti-adhesion performance based on water CA alone, as the peel strengths are not fully proportional to the CAs.

• Journal of Korean Society on Water Environment
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• v.39 no.6
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• pp.465-474
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• 2023

The chemical composition and molecular weight characteristics of dissolved organic matter (DOM) exert a profound influence on the efficiency of organic matter removal in water treatment systems, acting as efficiency predictive indicators. This research evaluated the primary chemical and molecular weight properties of DOM derived from diverse sources, including rivers, lakes, and biomasses, and assessed their relationship with the efficiency of coagulation/flocculation treatments. Dissolved organic carbon (DOC) removal efficiency through coagulation/flocculation exhibited significant correlations with DOM's hydrophobic distribution, the ratio of humic-like to protein-like fluorescence, and the molecular weight associated with humic substances (HS). These findings suggest that the DOC removal rate in coagulation/flocculation processes is enhanced by a higher presence of HS in DOM, an increased influence of externally sourced DOM, and more presence of high molecular weight compounds. The results of this study further posit that the efficacy of water treatment processes can be more accurately predicted when considering multiple DOM characteristics rather than relying on a singular trait. Based on major results from this study, a predictive model for DOC removal efficiency by coagulation/flocculation was formulated as: 24.3 - 7.83 × (fluorescence index) + 0.089 × (hydrophilic distribution) + 0.102 × (HS molecular weight). This proposed model, coupled with supplementary monitoring of influent organic matter, has the potential to enhance the design and predictive accuracy for coagulation/flocculation treatments targeting DOC removal in future applications.

• Korean Journal of Ecology and Environment
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• v.36 no.3 s.104
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• pp.295-303
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• 2003

Sorption kinetics of hydrophobic organic compounds (chlorobenzene and phenanthrene) in natural wetland soils was investigated using laboratory batch adsorbers. One -site mass transfer model (OSMTM) and two compartment first-order kinetic model (TCFOKM) were used to analyze sorption kinetics. Analysis of OSMTM reveals that apparent sorption equilibria were obtained within 10 to 75 hours for chlorobenzene and 2 hours for phenanthrene, respectively. For chlorobenzene, the sorption equilibrium time for surface soil was longer than that of deeper soil presumably due to physico-chemical differences between the soils. For phenanthrene, however, no difference in sorption equilibrium time was observed between the soils. As expected from the number of model parameters involved, the three-parameter TCFOKM was better than the two-parameter OSMTM in describing sorption kinetics, The fraction of fast sorption ($f_1$) and the first-order sorption rate constants for fast ($k_1$)and slow ($k_2$) compartments were determined by fitting experimental data to the TCFOKM. The results of TCFOKM analysis indicate that the sorption rate constant in the fast compartment($k_1$) was much greater than that of slow fraction($k_2$) . The fraction of the fast sorption ($f_1$) and the sorption rate constant in the fast compartment($k_1$) were increasing in the order of increasing $k_{ow}$, phenanthrene > chlorobenzene. The first-order sorption rate constants in the fast ($k_1$) and slow ($k_2$) compartments were found to vary from $10^{-0.1}\;to\;-10^{1.0}$ and from $10^{-4}\;to-10^{-2}$, respectively.

• Journal of the Korean GEO-environmental Society
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• v.2 no.1
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• pp.103-114
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• 2001

Sorption studies were conducted to determine if slow sorption fraction is observed in recent1y deposited organic matter by studying wetland soils explicitly. Sorption characteristics of hydrophobic organic compounds (chlorobenzene and phenanthrene) in recently deposited freshwater marsh soils were determined using a batch sorption procedure. Relative indicators of organic matter age were assessed using several techniques including the ratio of elemental oxygen to carbon in the organic matter. Slow sorption characteristics for both surface marsh soil (top 0-2 cm, <5 years old) and deeper marsh soil (below 10-cm, >20 years old) were compared against relatively older PPI (Petro Processors, Inc. Superfund site) and BM (Bayou Manchac) soils to investigate whether soil age can cause differences in sorption of organic compounds in wetland soils. Increases in sorption non-linearity of slow sorption model parameters (increase in KF and decrease in N) explain the existence of slow sorption fraction. The results of slow sorption model indicates the presence of a sizable slow sorption fraction; 25.4 - 26.3% (chlorobenzene) and 1.4 - 1.9% (phenanthrene) of the sorbed mass in wetland soils and 40.0 - 55.93% (chlorobenzene) and 2.9 - 3.19% (phenanthrene) of the sorbed mass in PPI and BM soils, respectively. The slow sorption fraction increased in the order of surface < deeper < PPI < BM soil indicating that size of the slow sorption fraction increases with soil organic matter age.

• Clean Technology
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• v.25 no.1
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• pp.33-39
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• 2019

A.C (activated carbon) is mainly used to remove VOCs (volatile organic compounds), however, it has many problems such as fire risk due to increasing of adsorbent surface temperature during VOCs ad/desorption, increased cost by frequent replacement cycles requirement and performance degradation when containing moisture. In order to solve these problems, many researches, hydrophobic zeolite adsorbents, have been reported. In this study, $NH_4{^+}Y$-zeolite was synthesized with Y-zeolite through steam treatment and acid treatment, which is one of the hydrophobic modification methods, to secure high surface area, thermal stability and humidity resistance. The Y, Y-550-HN, Y-600-HN and Y-650-HN had adsorption capacities of $23mg\;g^{-1}$, $38mg\;g^{-1}$, $77mg\;g^{-1}$, $61mg\;g^{-1}$. The change of Si/Al ratio, which is an index to confirm the degree of modification, was confirmed by XRF (X-ray fluorescence spectrometer) analysis. As a result, the adsorbtion performance was improved when Y-zeolite modified, and the Si/Al ratio of Y, Y-550-HN, Y-600-HN, Y-650-HN were increased to 3.1765, 6.6706, 7.3079, and 7.4635, respectively. Whereas it was confirmed that structural crystallization due to high heat treatment temperature affected performance degradation. Therefore, there is an optimal heat treatment temperature of Y-zeolite, optimum modification condition study could be a substitute for activated carbon as a condition for producing an adsorbent having high durability and stability.

• Applied Chemistry for Engineering
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• v.10 no.4
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• pp.537-542
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• 1999

Removal of sulfur compounds in the petroleum products is essential for the prevention of sulfur oxides. However, conventional methods involving catalytic reactions are found to have some limitations in complete removal of harmful sulfur compounds and to require relatively high cost. Recently, desulfurization process using microorganisms is known to be promising in terms of excellent sulfur removal efficiency and reasonably low treatment cost. For the biodesulfurization process to be effective, the solubilization of sulfur compounds into aqueous solution is a prerequisite. In this study, polyoxyethylene nonionic surfactants were used in order to enhance the solubilization of sulfur spectrophotometer. The solubilization of sulfur compounds was found to increase with temperature and to bo abruptly increased at above 1 wt % surfactant solutions. It was also observed that the longer the hydrophobic chain of the surfactant molecule, the higher solubilizing power of a nonionic surfactant. It was found that the Tergitol series surfactants showed higher solubilizing capacity than Neodol series presumably due to the disruption of the regular packing in the hydrocarbon region of the surfactant aggregates.

• Membrane Journal
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• v.17 no.4
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• pp.287-293
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• 2007

Pervaporation separation of toluene from water were studied using hydrophobic copolyimide membranes. The copolyimide membranes were prepared from 4,4'-(hexafluoroisopropylidene)diphthalic anhydride (6FDA) and two diamines (polysiloxane diamine (SIDA)/2-(perfluorohexyl) ethyl-3,5-diaminobenzene (PFDAB)). The pervaporation properties for toluene/water were investigated in terms of mol ratio of SIDA/PFDAB in polyimide membranes. Sorption- and diffusion-related properties were measured to analyze the permeation properties in solution-diffusion theory, It was found that as the SIDA content in the membranes increased, sorption of toluene and sorption selectivity of toluene/water increased due to high affinity of siloxane moiety toward toluene. Diffusion coefficient of toluene and diffusion selectivity of toluene/water also increased with SIDA content due to high free volume of siloxane moiety. As the results, the permeation flux and pervaporation selectivity increased markedly from 0.005 $kg/m^2h$ to 049 $kg/m^2h$ and from 9 to 6380, respectively.

• Journal of Environmental Science International
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• v.22 no.8
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• pp.1009-1017
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• 2013

Perfluorooctanoic acid (PFOA) and perfluorooctyl sulfonate (PFOS) is a new persistent organic pollutants of substantial environmental concern. This study investigated the potential of magnetic ion exchange resin (MIEX$^{(R)}$) as the adsorbent for the removal of PFOA and PFOS from Nakdong River water. In our batch experiments, we studied the effect of some parameters (pH, temperature, sulfate concentration) on the removal of PFOA and PFOS. The results of sorption kinetics on MIEX$^{(R)}$ show that it takes 90 min to reach equilibrium but the economical contact time and dosage were 30 min and 10 mL/L. An increase in pH (pH 6~10) leads to a decrease in PFOA (2.0%) and PFOS (3.6%) sorption on MIEX$^{(R)}$. The sorption of both PFOA and PFOS decreases with an increase in ionic strength for sulfate ion (${SO_4}^{2-}$), due to the competition phenomenon. An increase in water temperature ($8^{\circ}C{\sim}28^{\circ}C$) in water leads to a increase in PFOA (2.8%) and PFOS (4.3%) sorption on MIEX$^{(R)}$. Based on the sorption behaviors and characteristics of the adsorbents and adsorbates, ion exchange and hydrophobic interaction were deduced to be involved in the sorption, and hemi-micelles possibly formed in the intraparticle pores.