• Title/Summary/Keyword: ClogP

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2D-QSAR Analyses on The Tyrosinase Inhibitory Activity of 2-[(2,6-Dioxocyclohexyl)methyl]-cyclohexane-1,3-dione Analogues (2-[(2,6-Dioxocyclohexyl)methyl]cyclohexane-1,3-dione 유도체의 Tyrosinase 저해활성에 관한 2D-QSAR 분석)

  • Kim, Sang-Jin;Sung, Nack-Do
    • Journal of the Society of Cosmetic Scientists of Korea
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    • v.40 no.4
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    • pp.383-390
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    • 2014
  • The following conclusion was made from the 2D-QSAR model for the tyrosinase inhibitory activity according to the variation of the substituents R1 and R2 in analogues of compound 2-[(2,6-dioxocyclohexyl)methyl]cyclohexane- 1,3-dione (1-23). The best optimized 2D-QSAR model was $Obs.pI_{50}=-0.295({\pm}0.031)TDM$ $-0.120({\pm}0.014)DMZ+0.135({\pm}0.050)DMX.R_2+6.382({\pm}0.17)$, and the correlation $r^2=0.905$) of which was greater than its predictability ($q^2=0.843$). The magnitude of the effect of tyrosinase inhibitory activities was in order of TDM > $DMX.R_2{\geq}DMZ$, and it tended to increase as the hydrophobicity of substrate molecule (ClogP > 0) as well as the steric favor of substituent $R_1$ increased. The analysis of the model implies that inhibitory activity of substrate molecule will increase as $DMX.R_2$ (Dipole moment X component of $R_2$-substituent) increases, while TDM (Total Dipole Moment) and DMZ(Dipole Moment of Z-Component) decrease. As such, it is deemed feasible to conclude, that in order to increase the inhibitory effect, it would be rather desirable to replace the polar groups within the molecules with non-polar functional groups.

Design, Synthesis, and Antimicrobial Activity, of New 1,4-disubstituted Octahydroquinoxaline-2,3-dione Derivatives

  • Hussein, Mostafa A.
    • Bulletin of the Korean Chemical Society
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    • v.32 no.5
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    • pp.1511-1518
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    • 2011
  • A series of 1,4-disubstituted octahydroquinoxaline-2,3-dione derivatives was prepared through two steps reaction. The latter involves the formation of N,N-disubstituted cyclohexane-1,2-diamine derivatives (la-j) through reductive alkylation of 1,2-cyclohexanediamine with different aldehydes in presence of sodium cyanoborohydride. Fusion of compounds (1a-j) with diethyl oxalate affording the target compounds (2a-j). Elucidation of structures of compounds (2a-j) was based upon different spectral data as well as the elemental methods of analyses. In addition, mass spectrometry and X-ray diffraction analyses were carried out. Moreover, the lipophilicity of the target compounds as expressed from the Clog P. Most of the test compounds (2a-j) showed weak to moderate antibacterial and antifungal activities against most of the used bacterial and fungal strains in comparison to chloramphenicol and clotrimazole as reference drugs respectively.

Synthesis, Antitubercular Activity and Pharmacokinetic Studies of Some Schiff Bases Derived from 1-Alkylisatin and Isonicotinic Acid Hydrazide (INH)

  • Tarek, Aboul-Fadl;Mohammed, Faragany Abdel-Hamid;Hassan, Ehsan Abdel-Saboor
    • Archives of Pharmacal Research
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    • v.26 no.10
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    • pp.778-784
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    • 2003
  • N'-(1-alkyl-2,3-dihydro-2-oxo-1H-3-indolyliden)-4-pyridinecarboxylic acid hydrazide derivatives, 3(a-g), were synthesized in a trial to overcome the resistance developed with the therapeutic uses of isoniazid (INH). The lipophilicity of the synthesized derivatives supersedes that of the INH as expressed by Clog p values. The synthesized compounds and INH were tested against bovin, human sensitive and human resist strains of Mycobacterium tuberculosis. Compounds 3a, 3d, 3f and 3g with 1-unsubstituted, 1-propyl, 1-propynyl and 1-benzyl groups respectively exhibited equipotent growth inhibitory activity (MIC 10 $\mu$mol) against the tested strains as compared with INH however the later has no activity against human resist strain. Pharmacokinetic study revealed that the rate and extent of absorption of the tested derivatives (3d and 3f) significantly higher than that of INH (p<0.05). The relative bioavailabilities ($F_R%$) were 183.15 and 443.25 for 3f and 3d respectively as compared to INH. These results preliminary indicate the possible use of the prepared derivatives for treatment of tuberculosis infections in order to overcome the resistance developed with INH.

Phosphorus Removal and Operating Performance of Mesh Filtration Bio-reactor with the Addition of Alum (Alum 주입 메쉬 침지 여과분리형 생물반응조의 운전 특성과 인 제거)

  • Jung, Yong-Jun;Min, Kyung-Sok
    • Journal of Korean Society on Water Environment
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    • v.21 no.5
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    • pp.458-463
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    • 2005
  • Considering the characteristics of a filtration bio-reactor equipped with a mesh filter module which can effectively maintain high concentration of biomass and enhanced solid-liquid separation performance, the hybrid process of filtration bio-reactor combined with coagulation was investigated to get improved filtration characteristics as well as water quality in this work. Two bio-reactors (Run-1 & Run-2) were operated under the following conditions: working volume of 25 L, continuous loading of a synthetic wastewater (BOD: 200 mg/L, T-N: 50 mg/L, T-P: 5 mg/L), where an appropriate amount of alum ($Al_2(SO_4)_3{\cdot}18H_2O$) was added once a day into the reactor (Run-2). In the system without using a alum (Run-1), the clogging of mesh filter module was observed two times through 85 days of whole operation. Meanwhile, the filter module did not clog even at higher MLSS concentration (6,000~12,000 mg/L) and the stable filtration (0.7 mid) was continued in the case of using a alum. Due to the stable formation of cake layers, BOD and SS were shown below 6 and 3 mg/L, respectively. T-P and pH of the effluent were changed because of the intermittent addition of the alum. In the case of Al/P=2.5, the average T-P removal efficiency per day was 85.2% and the average T-P concentration of the effluent was 0.3 mg/L. However, the removal efficiency of phosphate was influenced by pH in the reactor.

Biomass and Net Production of a Natural Quercus variabilis Forest and a Populus alba × P. glandulosa Plantation at Mt. Mohu Area in Chonnam (전남(全南) 모후산지역(母后山地域) 굴참나무천연림(天然林)과 현사시나무인공림(人工林)의 물질생산(物質生産)에 관(關)한 연구(硏究))

  • Choi, Young Cheol;Park, In Hyeop
    • Journal of Korean Society of Forest Science
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    • v.82 no.2
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    • pp.188-194
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    • 1993
  • A natural Quercus variabilis forest and a Populus alba${\times}$P. glandulosa plantation in Mt. Mohu area were studied to investigate aboveground biomass and net production. A $20m{\times}30m$ quadrat was set up in each stand, and 10 sample trees each of Quercus variabilis and Populus alba ${\times}$ P. glandulosa were cut for dimension analysis. There was little difference in accuracy among three biomass regression models of logWt=A+BlogD, $logWt=A+BlogD^2H$, and logWt=A+BlogD+ClogH, where Wt. D, and H were dry weight, DBH, and height, respectively. Aboveground total biomass of Quercus variabilis stand was 31,275kg/ha, and that of Populus alba ${\times}$ P. glandulosa was 55,581kg/ha. In both of Quercus variabilis stand and Populus alba ${\times}$ P. glandulosa stand, the proportion of each tree component to abovegound total biomass was high in order of stem wood, branches, stem bark, and leaves. Quercus variabilis stand was higher in the proportion of stem bark, branches and leaves than Populus alba ${\times}$ P. glandulosa stand, while the former was lower in that of stem wood than the latter. Aboveground total net production of Quercus variabilis stand was 4,267kg/ha/yr., and that of Populus alba ${\times}$ P. glandulosa stand was 3,903kg/ha/yr. The proportion of each tree component to aboveground total net production of Quercus variabilis stand was high in order of leaves, stem wood, branches, and stem bark. That of Populus alba ${\times}$ P. glandulosa stand was high in order of stem wood, leaves, branches, and stem bark. Net assimilation rate and efficiency of leaf to produce stem of Quercus variabilis stand were 2.121 and 0.840, respectively. Those of Populus alba ${\times}$ P. glandulosa stand were 3.376 and 2.085, respectively. Though Populus alba${\times}$P. glandulosa stand was lower in aboveground total net production than Quercus variabilis stand, the former was higher in aboveground total biomass than the latter. The reason was that Populus alba${\times}$P. glandulosa stand was higher in net production of stem wood of accumulation organs than Quercus variablis stand.

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The Formation Behavior of Non-metallic Inclusion in the Ce-added Hyper Duplex STS (Hyper Duplex STS 중 Ce 첨가 시 비금속개재물 생성거동)

  • Hong, S.H.;Jang, P.Y.;Park, Y.M.;Byun, S.M.;Kim, K.T.;You, B.D.
    • Transactions of Materials Processing
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    • v.19 no.5
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    • pp.311-319
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    • 2010
  • Rare earth metal Ce has a relatively low melting point and high specific gravity. Because of its significantly high affinity to oxygen, nitrogen and sulfur, it is highly usable as a steel refining agent. However, because Ce compound has relatively high specific gravity, it is difficult to be separated from molten steel through floatation, and it degrades the purity of molten steel, or may clog the nozzle in continuous casting. Such problem may be solved by using an appropriate deoxidation agent together with Ce and settling molten steel sufficiently after refining. Thus a fundamental study in the formation behavior of non-metallic inclusion in Ce added Hyper Duplex STS melts was investigated. The addition amount of Ce, melt temperature were considered as experimental variables. A main non-metallic inclusion in mother alloy is 51(wt%MnO) - 27.6(wt%SiO$_2$)- 10.9(wt%$Cr_2O_3$). Non-metallic inclusion was dramatically decreased and the particle size was fined as the amount of Ce increased. Moreover (%MnO) and (%SiO$_2$) of non-metallic inclusion were decreased. But (%$Al_2O_3$)were relatively increased. The number of non-metallic inclusion were decreased and the large particle size were increased by increasing the temperature of molten steel.

3D-QSARs of Herbicidal 2-N-Phenylisoindolin-1-one Analogues as a New Class of Potent Inhibitors of Protox

  • Soung, Min-Gyu;Lee, Yoon-Jung;Sung, Nack-Do
    • Bulletin of the Korean Chemical Society
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    • v.30 no.3
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    • pp.613-617
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    • 2009
  • 3D-QSARs for the inhibition activities against protox by herbicidal 2-N-phenylisoindolin-1-one derivatives were studied quantitatively using CoMFA and CoMSIA methods. The result of the statistical quality of optimized CoMSIA model 2 ($FF:\;{r^2}_{cv.};\;0.973\;&\;{r^2}_{ncv.};\;0.612$) was higher than that of CoMFA model 1 ($AF:\;{r^2}_{cv.};\;0.414\;&\;{r^2}_{ncv.};\;0.909$). Also, the relative contribution of the optimized CoMSIA model 2 showed the steric (24.6%), electrostatic (31.0%), hydrophobic (ClogP, 23.4%) and H-bond acceptor field (21.0%), respectively. From the results of the contour maps, the protox inhibition activities are expected to increase when steric favor and H-bond acceptor favor groups are substituted on $R_2$ position and positive favor group are substituted on $C_2,\;C_3,\;and\;C_5$ atom in phenyl ring of $R_2$ position. And the inhibition activities are expected to increase when hydrophobic favor group is substituted on $C_1,\;C_3$ atom in phenyl ring of $R_2$ position and $C_1$ atom of $R_2$ position and hydrophilic favor groups are substituted on $C_4$ atom in phenyl ring of $R_1$ position and the terminal group of $R_1$ position.

Biomass, Net Production and Nutrient Distribution of Bamboo Phyllostachys Stands in Korea (왕대속(屬) 대나무림(林)의 물질생산(物質生産) 및 무기영양물(無機營養物) 분배(分配)에 관한 연구(硏究))

  • Park, In Hyeop;Ryu, Suk Bong
    • Journal of Korean Society of Forest Science
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    • v.85 no.3
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    • pp.453-461
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    • 1996
  • Three Phyllostachys stands of P. pubescens, P. bambusoides and P. nigra var, henonis in Sunchon were studied to investigate biomass, net production and nutrient distribution. Five $10m{\times}10m$ quadrats were set up and 20 sample culms of 2 years and over were harvested for dimension analysis in each stand. One year old culms and subterranean parts were estimated by the harvested quadrat method. The largest mean DBH, height and basal area were shown in P. pubescens stand, and followed by P. nigra var. henonis stand and P. bambusoides stand. There was little difference in accuracy among three allometric biomass regression models of logWt=A+B1ogD, $logWt=A+BlogD^2H$ and logWt=A+BlogD+ClogH, where Wt, D and H were dry weight, DBH and height, respectively. Analysis of covariance showed that there were significant differences in intercept among the linear allometric biomass regressons of three Phyllostachys species. Biomass included subterranean parts was the largest in P. pubescens stand(103.621t/ha), and followed by P. nigra var. henonis stand(86.447t/ha) and P. bambusoides stand(36.767t/ha). Leaf biomass was 6.3% to 7.8% of total biomass in each stands. The ratio of aboveground biomass and subterranean biomass in each stand was 1.87 to 2.26. Net production included subterranean parts was the greatest in P. pubescens stand(6.115t/ha/yr), and followed by P. nigra var. henonis stand(5.609t/ha/yr) and P, bambusoides stand(3.252t/ha/yr). The highest net assimilation ratio was estimated in P. pubescens stand(2.979), and followed by P. nigra var. henonis stand(2.752) and P. bambusoides stand(2.187). Biomass accumulation ratio of each stand was 2.679 to 5.358. Concentrations of N, P and Mg were the highest in leaves, and followed by subterranean parts, and culms+branches in all three species. Concentration of Ca was the highest in leaves, and followed by culms+branches, and subterranean parts in all three species. The difference in biomass among three species stands was caused by their culm size, leaf biomass, net assimilation ratio, and efficiency of leaves to produce culms.

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On the vibration influence to the running power plant facilities when the foundation excavated of the cautious blasting works. (노천굴착에서 발파진동의 크기를 감량 시키기 위한 정밀파실험식)

  • Huh Ginn
    • Explosives and Blasting
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    • v.9 no.1
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    • pp.3-13
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    • 1991
  • The cautious blasting works had been used with emulsion explosion electric M/S delay caps. Drill depth was from 3m to 6m with Crawler Drill ${\phi}70mm$ on the calcalious sand stone (soft -modelate -semi hard Rock). The total numbers of test blast were 88. Scale distance were induced 15.52-60.32. It was applied to propagation Law in blasting vibration as follows. Propagtion Law in Blasting Vibration $V=K(\frac{D}{W^b})^n$ were V : Peak partical velocity(cm/sec) D : Distance between explosion and recording sites(m) W : Maximum charge per delay-period of eight milliseconds or more (kg) K : Ground transmission constant, empirically determind on the Rocks, Explosive and drilling pattern ets. b : Charge exponents n : Reduced exponents where the quantity $\frac{D}{W^b}$ is known as the scale distance. Above equation is worked by the U.S Bureau of Mines to determine peak particle velocity. The propagation Law can be catagorized in three groups. Cubic root Scaling charge per delay Square root Scaling of charge per delay Site-specific Scaling of charge Per delay Plots of peak particle velocity versus distoance were made on log-log coordinates. The data are grouped by test and P.P.V. The linear grouping of the data permits their representation by an equation of the form ; $V=K(\frac{D}{W^{\frac{1}{3}})^{-n}$ The value of K(41 or 124) and n(1.41 or 1.66) were determined for each set of data by the method of least squores. Statistical tests showed that a common slope, n, could be used for all data of a given components. Charge and reduction exponents carried out by multiple regressional analysis. It's divided into under loom over loom distance because the frequency is verified by the distance from blast site. Empirical equation of cautious blasting vibration is as follows. Over 30m ------- under l00m ${\cdots\cdots\cdots}{\;}41(D/sqrt[2]{W})^{-1.41}{\;}{\cdots\cdots\cdots\cdots\cdots}{\;}A$ Over 100m ${\cdots\cdots\cdots\cdots\cdots}{\;}121(D/sqrt[3]{W})^{-1.66}{\;}{\cdots\cdots\cdots\cdots\cdots}{\;}B$ where ; V is peak particle velocity In cm / sec D is distance in m and W, maximLlm charge weight per day in kg K value on the above equation has to be more specified for further understaring about the effect of explosives, Rock strength. And Drilling pattern on the vibration levels, it is necessary to carry out more tests.

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