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Range of physicochemical parameters for active ingredients of herbicides (제초제의 활성 성분에 대한 물리-화학 파라미터의 범위)

  • Sung, Nack-Do;Song, Seon-Seob
    • The Korean Journal of Pesticide Science
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    • v.7 no.1
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    • pp.58-65
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    • 2003
  • Various physicochemical parameters for the active ingredients of 245 herbicides were calculated to develope a diagnosis and estimation system for utility as herbicide. The range of physico-chemical parameters for each inhibitors of photo system II (H1), acetolactate synthase (ALS) (H2) and herbicides were confirmed. The distribution ranges of 85% dependence for each physicochemical parameters were Obs.logP :$-0.90\sim4.50$, dipol moment: $1.80\sim12.22$ (debye), molecular refractivity: $53.0\sim104.0(cm^3/mol)$, polarizability: $19.0\sim37.0(\AA^3)$, HOMO energy: $-9.98\sim-7.34$ (eV), LUMO energy:$-2.76\sim0.40$ (eV), Van der Waals molecular volumes: $558.0\sim995.0(cm^3)$, molecular weight: $202.0\sim430.0$ (amu) and surface areas (Grids): $194.0\sim356.0(\AA^2)$, hydration energy: $-10.16\sim114.7$ Kcal/mol, respectively. It is suggested that MR and polarizability constants will be able to distinguish between herbicides and medicinal drugs. Results revealed that various compounds based on the range of physicochemical parameters of herbicides could be diagnosed and estimated.

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.

Isolation of human mesenchymal stem cells from the skin and their neurogenic differentiation in vitro

  • Byun, Jun-Ho;Kang, Eun-Ju;Park, Seong-Cheol;Kang, Dong-Ho;Choi, Mun-Jeong;Rho, Gyu-Jin;Park, Bong-Wook
    • Journal of the Korean Association of Oral and Maxillofacial Surgeons
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    • v.38 no.6
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    • pp.343-353
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    • 2012
  • Objectives: This aim of this study was to effectively isolate mesenchymal stem cells (hSMSCs) from human submandibular skin tissues (termed hSMSCs) and evaluate their characteristics. These hSMSCs were then chemically induced to the neuronal lineage and analyzed for their neurogenic characteristics in vitro. Materials and Methods: Submandibular skin tissues were harvested from four adult patients and cultured in stem cell media. Isolated hSMSCs were evaluated for their multipotency and other stem cell characteristics. These cells were differentiated into neuronal cells with a chemical induction protocol. During the neuronal induction of hSMSCs, morphological changes and the expression of neuron-specific proteins (by fluorescence-activated cell sorting [FACS]) were evaluated. Results: The hSMSCs showed plate-adherence, fibroblast-like growth, expression of the stem-cell transcription factors Oct 4 and Nanog, and positive staining for mesenchymal stem cell (MSC) marker proteins (CD29, CD44, CD90, CD105, and vimentin) and a neural precursor marker (nestin). Moreover, the hSMSCs in this study were successfully differentiated into multiple mesenchymal lineages, including osteocytes, adipocytes, and chondrocytes. Neuron-like cell morphology and various neural markers were highly visible six hours after the neuronal induction of hSMSCs, but their neuron-like characteristics disappeared over time (24-48 hrs). Interestingly, when the chemical induction medium was changed to Dulbecco's Modified Eagle Medium (DMEM) supplemented with fetal bovine serum (FBS), the differentiated cells returned to their hSMSC morphology, and their cell number increased. These results indicate that chemically induced neuron-like cells should not be considered true nerve cells. Conclusion: Isolated hSMSCs have MSC characteristics and express a neural precursor marker, suggesting that human skin is a source of stem cells. However, the in vitro chemical neuronal induction of hSMSC does not produce long-lasting nerve cells and more studies are required before their use in nerve-tissue transplants.

Performance Evaluation and Offset Time Decision for Supporting Differential Multiple Services in Optical Burst Switched Networks (광 버스트 교환 망에서 차등적 다중 서비스 제공을 위한 offset 시간 결정 및 성능 평가)

  • So W.H.;im Y.C.K
    • Journal of the Institute of Electronics Engineers of Korea TC
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    • v.41 no.1
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    • pp.1-12
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    • 2004
  • In this paper, we take advantage of the characteristics of optical burst switching (OBS) to support service-differentiation in optical networks. With the offset time between control packet and burst data, the proposed scheme uses different offset time of each service class. As contrasted with the Previous method, in which the high Priority service use only long offset time, it derives the burst loss rate as a QoS parameter in consideration of conservation law and given service-differential ratios and decides a reasonable offset time for this QoS finally Firstly proposed method classifies services into one of high or low class and is an algorithm deciding the offset time for supporting the required QoS of high class. In order to consider the multi-classes environment, we expand the analysis method of first algorithm and propose the second algorithm. It divides services into one of high or low group according to their burst loss rate and decides the offset time for high group, and lastly cumulates the offset time of each class. The proposed algorithms are evaluated through simulation. The result of simulation is compared with that of analysis to verify the proposed scheme.

Evaluation of Removal Properties of Cu(II) from Aqueous Solutions by Inflated Vermiculites (팽창질석에 의한 수용액내의 구리 제거능 평가)

  • Song, Jaehong;Lee, Junki;Kim, Seogku;Lee, Taeyoon
    • Journal of the Korean GEO-environmental Society
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    • v.10 no.7
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    • pp.25-32
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    • 2009
  • The main objective of this study was to examine the removal properties of Cu from water by inflated vermiculites. The component of vermiculites was analyzed by XRF and the concentration of Copper ion was measured by UV-VIS. Serial batch Kinetic tests and batch sorption tests were conducted to determine the removal characteristics for Cu in aqueous solutions. The result shows that removal rate, $K_{obs}$, of Cu are 0.73, 1.52, and 1.71 for initial pH 3, pH 4, pH 5, respectively, and are 3.19, 1.90, and 0.73 for the initial concentration of $1mg\;L^{-1}$, $5mg\;L^{-1}$, $10mg\;L^{-1}$, respectively. It leads to the conclusion that the removal rates are inversely proportional to the initial Cu concentration and are increased proportionally to the initial pHs. Finally, Sorption data were correlated with both Langmuir and Freundlich isotherms. As a result, Langmuir and Freundlich models were well fitted to batch isotherm data with good values of the determination coefficient. but the determination coefficient value for the Freundlich model fit was slightly higher than that of Langmuir model (0.965 for the Freundlich model and 0.936 for the Langmuir model). Using the Langmuir model, the maximum sorption capacity ($Q_{max}$), Freundlich partition coefficient, and the numerical value of n wrer estimated as $1,250mg\;kg^{-1}$, $635.1L\;kg^{-1}$ and 1.69, respectively. These results show that the inflated vermiculites could be used as an excellent adsorbent for copper contained in various types of aqueous solutions.

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Design and Performance Evaluation of Offset Time Decision Algorithm for Guaranteeing the QoS in Optical Burst Switching Networks (광 버스트 스위칭 망에서 QoS 보장을 위한 Offset 시간 결정 알고리즘 설계 및 성능 평가)

  • So, Won-Ho;Cha, Yun-Ho;Roh, Sun-Sik;Kim, Young-Chon
    • The Journal of Korean Institute of Communications and Information Sciences
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    • v.27 no.1C
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    • pp.1-10
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    • 2002
  • With the explosive growth of the number of Internet users and Internet-related services, the research on construction of broadband Optical Internet by using WDM technologies is actively is actively progressed. In this paper, we design the offset time decision (OTD) algorithm for supporting the QoS in optical networks based on optical burst switching (OBS), which is the new switching paradigm, and evaluate the performance of it. The proposed algorithm determines a reasonable offset time considering traffic load of network and the number of wavelengths to guarantee the burst loss rate (BLR) of high priority Internet traffic as a QoS parameter. In order to design the proposed OTD algorithm, firstly we make the new burst loss formula, which includes the effect of offset time. The decision of offset time corresponding to the requested BLR, however, should use the reverse formula of proposed one, thus we are not able to use it without any changes. In this paper, we define the heuristic loss formula (HLF) that can be changed into reversed formula by using the proposed formula and proportional equation considering its characteristics. Finally we show the OTD algorithm to decide the offset time by using HLF. We show that the requested BLR is guaranteed under various traffic load with the determinded offset time by using the proposed OTD algorithm.

The Search of Pig Pheromonal Odorants for Biostimulation Control System Technologies: Prediction of Pig Pheromonal Tetrahydrofuran-2-yl Family Compounds by Means of Ligand Based Approach (생물학적 자극 통제 수단으로 활용하기 위한 돼지 페로몬성 냄새 물질의 탐색: Ligand Based Approach에 의한 돼지 페로몬성 Tetrahydrofuran-2-yl 계 화합물의 예측)

  • Soung, Min-Gyu;Cho, Yun-Gi;Park, Chang-Sik;Sung, Nack-Do
    • Reproductive and Developmental Biology
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    • v.32 no.3
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    • pp.141-146
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    • 2008
  • To search a new porcine pheromonal odorant, the models of four type (2D-QSAR, HQSAR, CoMFA & CoMSlA) were derived from quantitative structure-activity relationship (QSAR) between tetrahydrofuran-2-yl family compounds and their observed binding affinity constants (Obs.p$[Od]_{50}$). The optimized CoMFA model (predictability; $r^{2}_{cv.}(q^2)$=0.886 & correlation coefficient: $r^{2}_{ncv.}$=0.984) from ligand based approaches was confirmed as the best model among them. The $N^{1}$-allyl-$N^{2}$-(tetrahydrofuran-2-yl)methyl)oxalamide (P1), 2-(4-trimethylammoniummethylcyclohexyloxy)tetrahydrofurane (P5) and 2-(3-trimethylammoniummethylcyclohexyloxy)tetrahydrofurane (P6) molecules predicted as porcine pheromonal odorant by the CoMFA model were showed relatively high binding affinity constant values (Pred.p$[Od]_{50}=8{\sim}10$) and very lower toxicity values against some sorts of toxicity.

Influence of 4,6-disubstituted Heterocyclic Group on the Herbicidal Activity of N- (4,6-disubstituted pyrimidin-2-yl)aminocarbonyl-2-(1,1-ethylenedioxy-2-fluoro)ethylbenzenesuIfonamide Derivatives (N-(4,6-이치환-pyrlmidin-2-yl)aminocarbonyl-2-(1,1-ethyl-enedioxy-2-fluoro)ethylbenzenesulfonamide 유도체의 제초활성에 미치는 Hetero고리의 영향)

  • Lee, Sang-Ho;Ko, Young-Kwan;Kim, Dae-Whang;Sung, Nack-Do
    • Applied Biological Chemistry
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    • v.39 no.4
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    • pp.297-303
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    • 1996
  • A series of the herbicidal N-(4,6-disubstituted pyrimidin-2-yl)aminocarbonyl-2-(1,1-ethylenedioxy-2-fluoro)ethyIbenzenesulfonamides, 1 and N-(4,6-disubstituted triazin-2-yl)aminocarbonyl-2-(1,1-ethylenodioxy-2-flu ore)ethylbenzenosuIfonamides, 2 were synthesized and their herbicidal activities in-vivo against rice(Oryza sativa L.), barnyard grass (Echinochloa crus-galli), bulrush(Scripus juncoides) and pickerel weed(Monochoria vaginalis presl.) were measured by the pot test under the paddy conditions. The structure activity relationships(SAR) between the herbicidal activity$(pI_{50})$ and a various physicochemical parameters of the hetero group and 4,6-disubstituents on the heterocyclic group were analyzed by the multiple regression technique. The SAR suggest that the 4,6-dimethoxypyrimidine substituent, 1a showed selective$({\Delta}obs.pI_{50}=1.12)$ and the most highest activity against barnyard grass, which depend on the hydrophobicity(log P<0) of heterocyclo group and molecular refractivity$((M_R)_{opt.}=14.58cm^3/mol)$ constant of 4,6-disubstituents on the heterocyclic group.

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Influence of 3-N-Substituents(R) on the Insecticidal Activities of Imidacloprid and Its Analogous (Imidacloprid와 그 유도체들의 살충활성에 미치는 3N-치환기(R)의 영향)

  • Kang, Moon-Sung;Jang, Hae-Sung;Kim, Dae-Whang;Sung, Nack-Do
    • Applied Biological Chemistry
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    • v.39 no.2
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    • pp.140-146
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    • 1996
  • Imidacloprid and a series of the related compounds were synthesized, and influence of 3-N substituents(R) on the insecticidal activities against Brown plant hopper(Nilaparvata lugens) and Green peach aphid(Myzus persicae) were examined quantitatively from the structure-activities relationships(Shh) techniques. The results indicated that the molecular hydrophobicity$({\pi})$ and inductive substituent constant$({\sigma}^{\ast})$ of substituents(R) at 3-nitrogen position on the imidazolidine ring were important factors. Variations in the potency were parabolically related to the both constants. In case of Brown plant hopper, optimum value of ${\pi}$ constant was 0.52, whereas the value of ${\sigma}^{\ast}$ constant against Green peach aphid was 1.17, respectively. Among them, the strong electron withdrawing groups$({\sigma}^{\ast}>0)$ such as methyl and benzenesulfonyl group(7 & 8) showed lower insecticidal activity and non-substituted, 1(imidacloprid) showed the best insecticidal activity. It seems that the intramolecular associated(H-bond) form between 2-N-nitro group and 3-imid group may contribute to the higher insecticidal activity to the both sucking insects. And in aqueous solution, 1 showed higher residual activity below pH 6.0, and the half-life$(T_{1/2})$ was about 6 month at pH 7.0 $(ca.\;k_{obs.}:5{\times}10^{-8}sec.^{-1})$ and $45^{\circ}C$.

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Influence of N-substituted Amino Group on the Insecticidal Activity of 2-(n-Octyl)-3-(n-propyl)isothiourea Derivatives (2-(n-Octyl)-3-(n-propyl)isothiourea 유도체의 살충활성에 미치는 N-치환 Amino group의 영향)

  • Jeong, Kyoung-Chae;Jeon, Dong-Ju;Kim, Dae-Whang;Sung, Nack-Do
    • Applied Biological Chemistry
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    • v.38 no.2
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    • pp.163-167
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    • 1995
  • New twenty 2-(n-octyl)-3-(n-propyl)isothiourea derivatives(S) were synthesized which is modified from the insecticidal Buprofezine (Applaud) in the selective insecticidal activities in-vitro against Diamond-Back moth (Plutella Xylostella Linnaeus). The structure activity relationships(SAR) between the insecticidal activity$(pI_{50})$ and a various physicochemical parameters of the substituent(Z) of S were analyzed by the multiple regression technique. The activities would depend largely on the MR, ${\pi}$ and $L_1$ parameters. The SAR was rationalized by parabolic function of MR, ${\pi}$ and $L_1$ constant, where the optimal values of the constants were $L_1=5.22{{\AA}}$, $MR=15.70\;Cm^3/mol$ and ${\pi}=1.60$, respectively. The steric effects play an important role in determining insecticidal activity. The SAR suggest that the S derivatives having a substituents with a small breadth and an appropriate length as Z group showed potent activity. From the results, the iso-propyl group(Z) substituent (5) with three carbon atom was the most effective compound.

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