• Journal of the Society of Cosmetic Scientists of Korea
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• v.30 no.4 s.48
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• pp.491-497
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• 2004

Holographic quantitative structure activity relationships (HQSAR) between the melanogenesis inhibitory activities of alkyl-3,4-dihydroxybenzoate (A) and N-Alkyl-3,4-dihydroxybenzamide (B) derivatives were analyzed and discussed. The statistical results of HQSAR model for the activities showed the best predictability of the activities based on the cross-validated $r^2_{cv}\;(q^2=0.674),$ non-cross-validated, conventional coefficient $(r^2_{ncv}=0.936).$ The melanogenesis inhibitory activities and hydrolytic reactivity of (A) were slightly higher than that of (B) (A>B) and the activities depends upon the $R_1-substituents\;(R_1>R_2).$ It has been found using frontier molecular orbital (FMO) theory that the hydrolysis reactions of (A) and (B) proceeded to an orbital-controlled reactions, while the nucleophillc addition-elimination reactions $(Ad_{N-E})$ between LUMO energy of (A) and (B) and HOMO energy of water molecule are occurred.

• Journal of the Korean Chemical Society
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• v.47 no.6
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• pp.569-577
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• 2003

Ligands, Br-PEMP, Cl-PEMP and $CH_3O-PEMP$ having Br, Cl and $CH_3O$ substituents at 5-position of the $N_2O$ tridentate ligand, 2-[(2-pyridine-2-ethylamio)-methyl]-phenol (H-PEMP) containing pyridine and phenol were synthesized. Another ligand, Naph-PEMP having pyridine and 2-hydroxy-1-naphthalene was also synthesized. The ligands were characterized using elemental analysis, UV-visible, IR, $^1H\;NMR\;and\;^{13}C$ NMR spectroscopy and mass analysis. The potentiometric titration study in aqueous solution revealed that the proton dissociation of the ligands occurred in three steps and the order of overall proton dissociation constants (log${\beta}$) was $CH_3O-PEMP$ > Naph-PEMP > H-PEMP > Cl-PEMP > Br-PEMP. The order of stability constants (logML and log$ML_2$) of their transition metal complexes was Co(II) < Ni(II) < Cu(II) > Zn(II). The order in their stability constants values of each transition metal complex agreed well with that in overall proton dissociation constant value of the ligands.

• Applied Biological Chemistry
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• v.49 no.3
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• pp.238-242
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• 2006

The herbicidal activities against the pre-emergence of rice plant (Oryza sativa L.) and barnyard grass (Echinochloa crus-gall) with changing substituents $(R_1-R_4)$ of new 5-benzofuryl-2-[1-(alkoxyimino) alkyl]-3-hydroxycyclohex-2-en-1-one derivatives as substrate molecules were studied quantitatively using comparative molecular field analyses (CoMFA). The optimized CoMFA models (rice plant: A5 & barnyard grass: B3) were derived from atom based fit alignment and a combination of CoMFA fields. The two models for herbicidal activity against two plants showed the best predictability and fitness ($q^2$>0.6 & ${r^2}_{ncv.}$>0.94) for the herbicidal activities. Also, CoMFA-HINT contour maps showed that the selective herbicidal activity between rice plant and barnyard grass depends on the hydrophobicity of $R_2\;and\;R_3$ groups in molecule. Therefore, it is expected that the herbicidal activity against barnyard grass will be improved by the introduction of the steric bulk small and hydrophobic group.

• Proceedings of the KTCVS Conference
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• 1995.10a
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• pp.50-50
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• 1995

• Applied Biological Chemistry
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• v.50 no.3
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• pp.187-191
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• 2007

Comparative molecular similarity indice analysis (CoMSIA) models on the fungicidal activities of N-phenyl substituents (X) in N-phenyl-O-phenylthionocarbamate derivatives against rice sheath blight (Rhizoctonia solani: RS) and phytophthora blight (Phytophthora capsici: PC) were derived. Also, the characterizations of H-bonds between substrates and ${\beta}-tubulin$ were discussed quantitatively. It was revealed that, from the contour maps of CoMSIA models, the H-bond acceptor field contributed the most highly to fungicidal activity for two fungi in common. It is predicted that the selectivity in the fungicidal activity between two fungi is caused by results from the roles of H-bond donor disfavor functional groups in RS and H-bond acceptor disfavor functional groups in PC when these two groups induced at meta- and para-position on the N-phenyl ring. And also, if the substituents (X) are steric disfavor group, negative charge favor groups are introduced at the metaposition in RS and H-bond acceptor group is introduced at the para-position in PC, the antifungal activity against two fungi will be likely able to be increased.

• Journal of the Korean Chemical Society
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• v.32 no.1
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• pp.53-59
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• 1988

Recently, the formation of the complexes between macrocyclic polyethers and alkali metal salts have been determined by several methods. It has been suggested that the specificity of the complexation be due to the nature of the surrounding solvent molecules. The formation constant values ($K_f$) of $K^+$ are shown to be the largest among the other alkali metal cations because the ionic diameter of $K^+$ is approximately the same with the hole size of 18-crown-6. In this study the formation constants of the 1 : 1 complexes of 18-crown-6 with potassium p-substituted phenoxide are calculated by the conductance measurement in organic solvents. As a result, the $K_f$ value series among organic solvents are given in the order of $CH_3$OH > DMF > DMSO. It seems that the donor number of the solvent is a main factor in the formation of the complex between $K^+$ metal ion and 18-crown-6 molecules. At the same time, the formation constants increase with increasing the electron-withdrawing power of substituents because the phenoxide ion is stabilized by the charge dispersion.

• Applied Biological Chemistry
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• v.37 no.4
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• pp.287-294
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• 1994

New 3-phenyl-1-(2-furyl)propenones, 1 and 3-phenyl-1-(2-furyl)-3-thiophenyl-propanone, 2 derivatives were synthesized, and their fungicidal activities in vitro against Botrytis cineria (BC), Valsa ceratosperma (VC), Scelerotium cepivorum (SC) and Phytophthora capsici (PC) were investigated using a generalized structure-activity relationship (SAR). The activity of 1 was superior to those of 2, and nonsubstituent, 1a and chloro group substituent, 1d of E (Syn) conformer were the most effective $(EC_{50}=10{\sim}12\;ppm)$ compound to BC. Antifungal activities were able to predict to depend essentially on the ${\beta}$ carbon and their positive charge from the results that the good correlation $(r^2=0.90)$ was observed between hydrolysis rate constant (logk) of 1 and the electronic parameter $({\sigma})$ of X-substituent on the ${\beta}-phenyl$ ring.

• Applied Biological Chemistry
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• v.37 no.6
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• pp.516-521
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• 1994

New seventeen imazapyr derivatives, 2-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-3-(N-methyl-N-X(sub.)-phenylaminooxoacetyl)pyridine, 6 were synthesized and their pre-emergence herbicidal activity$(pI_{50})$ in vivo against Corn (Zea mays L.) and Pigweed (Amaranthus viridis L.) were studied by the pot test under paddly conditions. Quantitative structure activity relationships (QSARs) were analyzed using the physicochemical parameters of substituent(X) on the phenyl ring of 3-(N-methyl-N-X(sub.)-phenylaminooxoacetyl) group and regression analysis. The herbicidal activities were related to the steric effect of X-substituent. The effect was rationalized by paraholic function of MR and $L_1$, where the optimal values were MR=5.56 (Zea mays L.) and $L_1=3.34\;{{\AA}}$ (Amaranthus viridis L.). Among them, 2,5-difluoro substituted compound, 6i showed good herbicidal activity against Pigweed with excellent tolerance to Corn.

• Journal of the Korean Geotechnical Society
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• v.16 no.4
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• pp.117-128
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• 2000

Sand compaction pile(SCP) is one of the ground improvement techniques which is being used for not only accelerating consolidation but also increasing bearing capacity of loose sands or soft clay grounds. In this study, laboratory model test and large-scale direct shear test were performed to investigate the effects of area replacement ratio of composite ground in order to find out the optimum value of area replacement ratio for the ground improvement purpose. Area replacement ratios of 20%, 30%, 40%, 50%, 60% were chosen respectively in the model tests to study the effects of area replacement ratio on variations of stress concentration ratio, settlement and shear strength characteristics of composite ground. In large-scale direct she4ar tests, area replacement ratios of 20%, 30%, 46% were applied to study their effects on shear strength characteristics of composite ground.

• Magazine of the Korea Concrete Institute
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• v.9 no.3
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• pp.149-156
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• 1997

In order to improve compressive strength of cement mortar, powder admixture(FAS) was mmufactured by mixing fly ash. Il-anhydite and silica hume, and superplasticizer was used for the control of fluidity reduction with the use of this admixture. Cement was substituted by 10, 20wt% of FAS respectively. At W/S = 0.40, the fluidity of' cement paste substituted by PAS was decreased. NSF and NT-2 were very effective fbr the control of fluidity reduction. As the particle size of U -anhydrite was fine, the fluidity of cement mortar was increased. The fluidity reduction of cement mortar substituted by 10wt% of FAS was controlled. The compressive strength of cement mortar substituted by 10wt% of FAS showed higher. value than that of 20wt%, expecially specimen(C1) substituted by 10wt% of $\gamma$ had the highest compressive strength value.