• Proceedings of the PSK Conference
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• 2003.10b
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• pp.176.1-176.1
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• 2003

Bradykinin is an autocoid related to acute and chronic pain and inflammation. The non-peptide bradykinin antagonists are of interest as novel anti-inflammatory therapeutics. To understand the structural basis for the bradykinin antagonistic activity and to guide the design of more potent compounds we analysed the three dimensional pharmacophore model. Seven active compounds very recently reported such as FR 167344, FR 173657, LF 160687, and bradyzide were used as our pharmacophore model analysis. (omitted)

• Transactions of the Korean Society of Automotive Engineers
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• v.11 no.4
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• pp.125-134
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• 2003

In this study, Mooney-Rivlin 1st model and Mooney-Rivlin 3rd model are adopted as strain energy density functions of the rubber compounds of a radial tire. It is shown that the FE analysis using Mooney-Rivlin models for rubber compounds may provide good approximations by employing the appropriate strain range of experimental stress-strain data in a way to describe the stress-strain relationship accurately. Especially, Mooney-Rivlin 3rd model gives an accurate stress-strain relationship regardless of the fitting strain range used within the strain of 100%. The static nonlinear FE analysis of a tire inflation is performed by employing an axisymmetric model, which shows that the outside shapes of the tire before and after inflating the tire agree well with those of the real tire. Additionally, the deformations at crown center and turning point on sidewall, distribution of belt cord force, interlaminar shear strain are predicted in terms of variation of belt cord angle which is known as the most influential factor in inflation behavior of a tire.

• Journal of Korea Technical Association of The Pulp and Paper Industry
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• v.31 no.2
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• pp.1-7
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• 1999

In this paper, five lignin model compounds (vanilly alcohol, veratryl alcohol, veratryl methyl carbinol, biseugenol) and three cellulose model compounds (${\alpha}$-D-glucos, methyl-${\beta}$-D-glucopyra-noside, D-cellobiose) were used to study the degradation rates of lignin and cellulose with chlorine dioxide. Biseugenol, which has unsaturated structure on the side chain of aromatic ring, was found to react with chlorine dioxide very quickly and consume large amount of chlorine dioxide. Phenolic structures, represented by veratryl alcohol and apocynol, react with chlorine dioxide much faster than nonphenolic structures represented by veratryl alcohol and veratryl methyl carbinol. The degradations of cellulose models were generally very slight, the corder of reaction rate being ${\alpha}$-D-glucose > D-cellobiose > methyl-${\alpha}$-D-glucopyranoside.

• Journal of Microbiology and Biotechnology
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• v.11 no.4
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• pp.598-606
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• 2001

A mathematical model is proposed that can depict the kinetics of simultaneous saccharification and fermentation (SSF) using steam-exploded wood(SEW) with a glucose- and cellobiose-fermenting yeast strain. Brettanomyces custersii. An expression to describe the reduction of the relative digestibility during the hydrolysis of the SEW is introduced in the hydrolysis model. The fermentation model also takes two new factors into account, that is, the effects of the inhibitory compounds present in the SEW hydrolysates on the microorganism and the fermenting ability of Brettanomyces custersii, which can use both glucose and cellobiose as carbon sources. The model equations were used to simulate the hydrolysis of the SEW, the fermentation of the SEW hydrolysates, and a batch SSF, and the results were compared with the experimental data. The model was found to be capable of representing ethanol production over a range of substrate concentrations. Accordingly, the limiting factors in ethanol production by SSF under the high concentration of the SEW were identified as the effect of inhibitory compounds present in the SEW, the enzyme deactivation, and a limitation in the digestibility based on the physical condition of the substrate.

• Bulletin of the Korean Chemical Society
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• v.27 no.10
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• pp.1531-1536
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• 2006

Microsomal prostaglandin $E_2$ synthase (mPGES-1) is an enzyme that is associated with inflammation, pain, fever and cancer. Hologram quantitative structure activity relationship (HQSAR) was conducted on the series of MK-886 compounds acting as mPGES-1 inhibitors. A training set with 24 compounds was used to establish the HQSAR model. The best model was chosen based on the cross-validated correlation coefficient ($q^2$=0.884) and the correlation coefficient($r^2$=0.976). The model was utilized to predict the activity of the eight-test set of compounds giving the predictive $r^2$ value of 0.845. The descriptors of the model are based on fragment distinction (atoms, bond and connectivity) and fragment size (2-5 atoms). The atomic contribution maps generated from HQSAR were useful in identifying the important structural features responsible for the inhibitory activity of MK-886 inhibitors. Based on the generated model, the presence of hydrophobic biphenyl group seems to enhance inhibition of mPGES-1 that is in agreement with the previous experiments. In addition, it seems important for a halogen to be substituted to the biphenyl ring and for an acyl group to be attached to the indole moiety for enhanced activity.

• Interdisciplinary Bio Central
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• v.3 no.4
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• pp.15.1-15.11
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• 2011

Background: Histone deacetylase (HDAC) 8 is one of its family members catalyzes the removal of acetyl groups from N-terminal lysine residues of histone proteins thereby restricts transcription factors from being expressed. Inhibition of HDAC8 has become an emerging and effective anti-cancer therapy for various cancers. Application computational methodologies may result in identifying the key components that can be used in developing future potent HDAC8 inhibitors. Results: Facilitating the discovery of novel and potential chemical scaffolds as starting points in the future HDAC8 inhibitor design, quantitative structure-activity relationship models were generated with 30 training set compounds using genetic function approximation (GFA) and Bayesian algorithms. Six GFA models were selected based on the significant statistical parameters calculated during model development. A Bayesian model using fingerprints was developed with a receiver operating characteristic curve cross-validation value of 0.902. An external test set of 54 diverse compounds was used in validating the models. Conclusions: Finally two out of six models based on their predictive ability over the test set compounds were selected as final GFA models. The Bayesian model has displayed a high classifying ability with the same test set compounds and the positively and negatively contributing molecular fingerprints were also unveiled by the model. The effectively contributing physicochemical properties and molecular fingerprints from a set of known HDAC8 inhibitors were identified and can be used in designing future HDAC8 inhibitors.

• Journal of Environmental Science International
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• v.18 no.10
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• pp.1123-1134
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• 2009

This study was designed to evaluate qualitatively and quantitatively the pollutant compositions, which were emitted from three types of mosquito repellents(MRs)(mat-, liquid-vaporized, and coil-type) by utilizing a 50-L environmental chamber. A qualitative analysis revealed that 42 compounds were detected on the gas chromatography/mass spectrometer system, and that the detection frequency depended upon chemical types. Nine of the 42 compounds exhibited a detection frequency of 100%. Four aromatic compounds(benzene, ethyl benzene, toluene, and xylene) were detected in all test MRs. The concentration equilibriums in the environmental chamber were achieved within 180 min after sample introduction. The coil-type MR represented higher chamber concentrations as compared with the mat- or liquid-vaporized-type MR, with respect to the target compounds except for naphthalene. In particular, the chamber concentrations of ethyl benzene, associated with the use of coil-type MR, were between 0.9 and $65\;mg\;m^{-3}$ whereas those of mat- and liquid-vaporized-type MRs we~e between 0.5 and $2.0\;mg\;m^{-3}$and 0.3 and $1.4\;mg\;m^{-3}$, respectively. However, naphthalene concentrations in the chamber, where a liquid-vaporized-type MR was placed, were measured as between 17.8 and $56.3\;mg\;m^{-3}$, but not detected in the chamber, where a mat- or coil-type MR was placed. The empirical model fitted well with the time-series concentrations in the environmental chamber(in most cases, determination coefficient, $R^2$ ≿ 0.9), thereby suggesting that the model was suitable for testing emissions. In regards to the target compounds except for benzene, although they were emitted from the MRs, health risk from individual exposure to them were estimated not to be significant when comparing exposure levels with no observed adverse exposure levels or lowest observed adverse exposure levels of corresponding compounds. However, it was concluded that the use of MRs could be an important indoor source as regards benzene.

• Biomolecules & Therapeutics
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• v.2 no.1
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• pp.34-38
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• 1994

In order to investigate the structure-activity relationships of the stereoisomers of angiotensin converting enzyme inhibitors, captopril and its derivatives were selected as model compounds. In vitro enzymatic activities of them depend on the symmetry at the asymmetric carbons. Especially, the alanyl carbon should have the S configuration to be biologically active. But the demethylated captopril having the achiral carbon also shows the activity although it is less active than captopril. Seven stereoisomers of captopril and its derivatives were chosen and their acidic and ionic forms were used for molecular dynamics simulations. Four computer simulations were practiced for each model compound in order to obtain the good condition for simulation to explain the experimental structure-activity relationships. From the computer simulation results, relativistic movements of three well-known pharmacophoric sites, carboxylate carbon, carbonyl oxygen, and sulfur atoms, were analyzed. Good results were obtained from the aqueous solution molecular dynamics simulation with ionic forms of model compounds. Active model compounds have the pharmacophoric areas of 6.08 to 6.38 $\AA$$^2$and the similarity in the geometrical data. But inactive ones have the largely deviated values of 4.51 to 4.87 $\AA$$^2$from those of active ones.

• Journal of Korean Society of Water and Wastewater
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• v.8 no.2
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• pp.12-24
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• 1994

The occurrence of objectionable tastes and odors in drinking water is a common and widespread problem. The most troublesome odors are usually those described as muddy or earthy-musty. Two organic compounds which have been implicated as the cause of earthy-musty odor problems in water are geosmin and 2-Methylisoborneol. These earthy-musty organics have been shown to be metabolites of actinomycetes and blue green algae. The purpose of this paper is to describe adsorbability in removing these two oder causing compounds(geosmin and 2-MIB) upon various conditions like pH variation, adding humic acid and different activated carbon. The conclusion of this study are as followings. In batch test, carbon dosage is 10mg/100ml for geosmin and 15mg/100ml for 2-MIB. Both were in equilibrium state after 60 hours. In model simulation, F-P model described experiment data and modelling data appropriately in geosmin but F-S model not. In case of 2-MIB, models didn't describe relation between experiment and modelling data well. Two causative agents of earthy-musty odor compounds, geosmin and 2-MIB, are strongly adsorbed by activated carbon either coconut or brown. There appears to be no effect of pH (3,7,9) on adsorption of these two organics. Activated carbon proved to be more effective for removing geosmin than for removing 2-MIB. When activated carbon is. used in removing these two organics, the removal of these appeared to be adversely affected by back ground organic compounds, such as humic substances, due to competitive adsorption.

• Geotechnical Engineering
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• v.11 no.2
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• pp.121-138
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• 1995

The Langmuir competitive model and the IAS(ideal adsorption solution) model were eveluated and compared in a multisolute adsorption study using five organic compounds (phenol, 2, 4-dichlorophenol, 2, 4, 6-trichlorophenot brucine, and thiourea) and two soils. The chemicals were evaluated individually and in mixtures. In general, the IfS model predicted the equilibrium concentration of a chemical in a mixture better than the Langmuir model. The Langmuir model underestimated the sorption of phenol when the concentration of another compound in a mixture with phenol was high. Neither of the models predicted satisfactorily the equilibrium concentration of thiourea in the mixtures. Thiourea is an aliphatic compound while the other four chemicals are aromatic compounds.