• Bulletin of the Korean Chemical Society
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• v.31 no.6
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• pp.1469-1473
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• 2010

Influences of alrylamino (R) substituents on the herbicidal activity ($pI_{50}$) of 1-(4-chloro-2-fluoro-5-propargyloxypheny)-3-(R)-thiourea analogues (1 ~ 35) against the barnyard grass (Echinochloa crusgalli) in the pre-emergence step were discussed quantitatively using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) as the three dimensional quantitative structure-activity relationship (3D-QSAR) method. The statistically most satisfactory CoMFA models for the herbicidal activity against the barnyard grass had the better predictability ($r^2{_{cv.}}$) and correlativity ($r^2{_{ncv.}}$) than those of CoMSIA models. The optimized CoMFA model 1($r^2{_{cv.}}$ = 0.531 & $r^2{_{ncv.}}$ = 0.931) with the sensitivity to the perturbation (${d_q}^{2'}{dr^2}_{yy'}$ = 1.081) and the prediction ($q^2$ = 0.475) produced by a progressive scrambling analyses were not dependent on chance correlation. And statistical qualities with the atom based fit alignment (AF) were slightly higher than those of the field fit alignment (FF). According to the optimized CoMFA model 1, the contribution ratio (%) of the steric field (76.9%) on the herbicidal activity of the Thioureas was three-fold higher than that of the electrostatic field (20.1%) and the hydrophobic field (3.0%) had the least influence. A steric favor group is on the vicinity of the nitrogen atom in alrylamino (R) substituent, and a steric disfavor group is on the outer side of alrylamino (R) substituent. Thus, as the size of alrylamino (R) substituent increases, so does the herbicidal activity of the substituent.

• Bulletin of the Korean Chemical Society
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• v.29 no.9
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• pp.1717-1722
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• 2008

The 70 kDa heat-shock protein (Hsp70) involved in various cellular functions, such as protein folding, translocation and degradation, regulates apoptosis in cancer cells. Recently, it has been reported that the green tea flavonoid (−)-epigallocatechin 3-gallate (EGCG) induces apoptosis in numerous cancer cell lines and could inhibit the anti-apoptotic effect of human Hsp70 ATPase domain (hATPase). In the present study, docking model between EGCG and hATPase was determined using automated docking study. Epi-gallo moiety in EGCG participated in hydrogen bonds with side chain of K71 and T204, and has metal chelating interaction with hATPase. Hydroxyl group of catechin moiety also participated in metal chelating hydrogen bond. Gallate moiety had two hydrogen bondings with side chains of E268 and K271, and hydrophobic interaction with Y15. Based on this docking model, we determined two pharmacophore maps consisted of six or seven features, including three or four hydrogen bonding acceptors, two hydrogen bonding donors, and one lipophilic. We searched a flavonoid database including 23 naturally occurring flavonoids and 10 polyphenolic flavonoids with two maps, and myricetin and GC were hit by map I. Three hydroxyl groups of B-ring in myricetin and gallo moiety of GC formed important hydrogen bonds with hATPase. 7-OH of A-ring in myricetin and OH group of catechin moiety in GC are hydrogen bond donors similar to gallate moiety in EGCG. From these results, it can be proposed that myricetin and GC can be potent inhibitors of hATPase. This study will be helpful to understand the mechanism of inhibition of hATPase by EGCG and give insights to develop potent inhibitors of hATPase.

• Journal of Ginseng Research
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• v.44 no.5
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• pp.690-696
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• 2020

Background: As the main metabolites of ginsenosides, 20(S, R)-protopanaxadiol [PPD(S, R)] and 20(S, R)-protopanaxatriol [PPT(S, R)] are the structural basis response to a series of pharmacological effects of their parent components. Although the estrogenicity of several ginsenosides has been confirmed, however, the underlying mechanisms of their estrogenic effects are still largely unclear. In this work, PPD(S, R) and PPT(S, R) were assessed for their ability to bind and activate human estrogen receptor α (hERα) by a combination of in vitro and in silico analysis. Methods: The recombinant hERα ligand-binding domain (hERα-LBD) was expressed in E. coli strain. The direct binding interactions of ginsenosides with hERα-LBD and their ERα agonistic potency were investigated by fluorescence polarization and reporter gene assays, respectively. Then, molecular dynamics simulations were carried out to simulate the binding modes between ginsenosides and hERα-LBD to reveal the structural basis for their agonist activities toward receptor. Results: Fluorescence polarization assay revealed that PPD(S, R) and PPT(S, R) could bind to hERα-LBD with moderate affinities. In the dual luciferase reporter assay using transiently transfected MCF-7 cells, PPD(S, R) and PPT(S, R) acted as agonists of hERα. Molecular docking results showed that these ginsenosides adopted an agonist conformation in the flexible hydrophobic ligand-binding pocket. The stereostructure of C-20 hydroxyl group and the presence of C-6 hydroxyl group exerted significant influence on the hydrogen bond network and steric hindrance, respectively. Conclusion: This work may provide insight into the chemical and pharmacological screening of novel therapeutic agents from ginsenosides.

• Journal of Adhesion and Interface
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• v.2 no.3
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• pp.1-8
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• 2001

Epoxy composites filled with natural zeolite was prepared to investigate the effects of silane coupling agent, ${\gamma}$-APS (${\gamma}$-aminopropyltriethoxysilane)on the surface free energy, tensile properties and interfacial morphology. The value of Lifshitz-van der Waals component, ${\gamma}{\frac{LW}{SV}}$ for polar was $19.22mJ/m^2$ and increased, while that of Lewis acid-base component, ${\gamma}{\frac{AB}{SV}}$ for polar was $15.27mJ/m^2$ and decreased with the increasing content of ${\gamma}$-APS treatment. It is due that the surface of the zeolite is more coated by hydrophobic of alkyl group than hydrophilic amine or hydroxyl group. The tensile strength and Young's modulus of epoxy system were improved by the treatment with ${\gamma}$-APS due to the strong interface bonding, which was confirmed by SEM.

• Journal of the Microelectronics and Packaging Society
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• v.17 no.1
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• pp.75-80
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• 2010

Electroless nickel plating on porous carbon substrate was investigated. The pore sizes of carbon substrates were 16-20 ${\mu}m$ and over 20 ${\mu}m$. The carbon surface was changed from hydrophobic to hydrophilic after immersing the substrate in an ammonia solution for 40 min at $60^{\circ}C$. The contact angle of water was decreased from $85^{\circ}$ to less than $20^{\circ}$ after ammonia pretreatment. The content of phosphorous in nickel deposit was decreased with increasing pH and then deposits became crystallized. The thickness of nickel deposit was increased with increasing pH. The minimum concentration of $PdCl_2$ for the electroless nickel plating was 5 ppm and the thickness of nickel was not significantly affected by the concentration of $PdCl_2$.

• Journal of the Korean institute of surface engineering
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• v.43 no.2
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• pp.105-110
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• 2010

Electroless nickel plating on porous carbon substrate for the application of MCFC electrodes was investigated. Acidic and alkaline bath were used for the electroless nickel plating. The pore sizes of carbon substrates were 16-20 ${\mu}m$ and over 20 ${\mu}m$. The carbon surface was changed from hydrophobic to hydrophilic after immersing the substrate in an ammonia solution for 40 min at $60^{\circ}C$. The contact angle of water was decreased from $85^{\circ}C$ to less than $20^{\circ}$ after ammonia pretreatment. The deposition rate in the alkaline bath was higher than that in the acidic bath. The deposition rate was increased with increasing pH in both acidic and alkaline bath. The content of phosphorous in nickel deposit was decreased with increasing pH in both acidic and alkaline bath. The contents of phosphorous is low in alkaline bath. The minimum concentration of $PdCl_2$ for the electroless nickel plating was 10 ppm in alkaline bath and 5 ppm in acidic bath. The thickness of nickel was not affected by the concentration of $PdCl_2$.

• Journal of the Society of Cosmetic Scientists of Korea
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• v.26 no.1
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• pp.93-106
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• 2000

One phase liquid crystal formula was developed by using of nonionic surfactants, polyols, water and oils and its physical property was investigated. At the system oft to 1 ratio of POE octyldodecyl ether series, which have Y type (branch type) hydrophobic group, and POE glyceryl monostearate series, Y type hydrophilic group, it was examined that the formula at 7:3, 6:4, and 5:5 ratio of nonionic surfactant : polyols, shows L$\alpha$ , a pattern which is a typical characteristic of liquid crystal structure under the cross microscope polarized film. As results of L$\alpha$ phase diagram study, the formula which had high hydrophilic nonionic surfactant and the 7:3 ratio of nonionic surfactant : polyol appeared to increase the amount of oil containment and to be capable of the lamella formation. Besides it was examined that lamellar liquid crystal formula could contain about 25-40% water between lamella layers and it was transformed into w/o emulsion following as water content increased. When the lamella gel was applied into a human skin, it was investigated that it had effectiveness in increasing transepidermal water content of the skin.

• Korea Journal of Cosmetic Science
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• v.2 no.1
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• pp.11-19
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• 2020

The aim of this study is to investigate the effect of various pentapeptides on hair repair depending on the characteristics of comprising amino acids using crosslinking agents in hair. Total ten peptides were synthesized with two kinds of amino acids respectively, of which were previously categorized according to R group of the amino acids contributing to the characteristic of each peptide: STTSS (Ser-Thr-Thr-Ser-Ser), LIILL (Leu-Ile-Ile-Leu-Leu), CMMCC (Cys-Met-Met-Cys-Cys), DEEDD (Asp-Glu-Glu-Asp-Asp), RKKRR (Arg-Lys-Lys-Arg-Arg), TAMRA-STTSS, TAMRA-LIILL, TAMRA-CMMCC, TAMRA-DEEDD, and TAMRA-RKKRR. Pentapeptide alone, or pentapeptides with crosslinking agents such as polymeric carbodiimide (PCI) and 1-ethyl-3-(3-dimethylaminopropyl) carbodiimide (EDC) were treated to chemically damaged hair. Hair diameter and break strength (N = 40/case) were measured to calculate tensile strength of hair for computing hair repair ratio, and fluorescence yields (N = 20/case) were collected for hair treated with TAMRA-peptides. The tensile strength of hair treated with pentapeptides alone, or pentapeptides with cross-linking agents is consistent with the fluorescence yield from the microscope images of the cross-sectioned hair in vision and in numerical values. Pentapeptides consisting of hydrophobic amino acids (LIILL), amino acids with sulfur (CMMCC), and basic amino acids (RKKRR) increased the tensile strength in perm-damaged hair. Pentapeptides with no extra carboxyl/amine groups in R group of amino acids resulted in no significant differences in hair strength and fluorescence yield among hairs treated with alone and with crosslinkers. Pentapeptides with extra carboxyl groups or amine groups enabled further strengthening of hair due to increased bonds within the hair after carbodiimide coupling reaction. The hair repairs of pentapeptides with various amino acid sequences were studied using crosslinking. Depending on the physical characteristics of comprising amino acids, the restoration of damaged hair was observed with tensile strength of hair and fluorescence signals upon cross-sectioned hair in parallel to possibly understand the binding tendency of each pentapeptide within the hair.

• 한국해양학회지
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• v.29 no.2
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• pp.171-182
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• 1994

Dissolved free amino acid (DFAA) dissolved hydrolyzable amino acid (DHAA) and D/L amino acid racemic ratio in the dissolved organic compounds were studied to investigate the biogeochemical characteristics of dissolved organic compound in the Yellow Sea. Concentration of total DFAA ranged from 0.06 uM to 0.26 uM in the study area. DFAA composition showed that aspiratae, glutamate, serine, glycine and alanine were predominant. According to characteristics of functional group of amino acid, these belonged to hydroponic group. C-18 short column cartridge (Sep-Pak) activated by methanol was used to extract organic macromolecules in the seawater. In operational scheme, macromolecules were divided into two fractions. Geomacromolecule fraction eluted with 50% methanol was used to extract organic macromolecules in the seawater. In operational scheme, macromolecules were divided into two fractions. Geomacromolecule fraction eluted with 50% methanol was moderately hydrophilic and showed characteristics of humic substance in the seawater. Biomacromolecule fraction eluted with 100% methanol was hydrophobic and most abundant in the surface seawater samples. DHAA was much higher than DFAA in this study area. DHAA ranged from 2.05 uM to 6.19 uM in the B-fraction and from 8.13 uM to 24.46 uM in the G-fraction. DHAA was higher in the surface water than in the bottom water where the vertical stratification developed well. The result of HPLC analysis of D/L amino acid showed that low racemic ratio was found in the B-fraction. It implies that the B-fraction is relatively younger than the G-fraction and freshly derived from biosphere.

• Membrane and Water Treatment
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• v.10 no.3
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• pp.207-212
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• 2019

Non-aqueous solvents (NASs) are generally known to be barely miscible, and reactive with polar compounds, such as water. However, water can interact with some NASs, which can be used as a new means for water recovery from saline water. This study explored the fate of water and salt in NAS, when saline water is mixed with NAS. Three amine solvents were selected as NAS. They had the same molecular formula, but were differentiated by their molecular structures, as follows: 1) NAS 'A' having the hydrophilic group ($NH_2$) at the end of the straight carbon chain, 2) NAS 'B' with symmetrical structure and having the hydrophilic group (NH) at the middle of the straight carbon chain, 3) NAS 'C' having the hydrophilic group ($NH_2$) at the end of the straight carbon chain but possessing a hydrophobic ethyl branch in the middle of the structure. In batch experiments, 0.5 M NaCl water was blended with NASs, and then water and salt content in the NAS were individually measured. Water absorption efficiencies by NAS 'B' and 'C' were 3.8 and 10.7%, respectively. However, salt rejection efficiency was 98.9% and 58.2%, respectively. NAS 'A' exhibited a higher water absorption efficiency of 35.6%, despite a worse salt rejection efficiency of 24.7%. Molecular dynamic (MD) simulation showed the different interactions of water and salts with each NAS. NAS 'A' formed lattice structured clusters, with the hydrophilic group located outside, and captured a large numbers of water molecules, together with salt ions, inside the cluster pockets. NAS 'B' formed a planar-shaped cluster, where only some water molecules, but no salt ions, migrated to the NAS cluster. NAS 'C', with an ethyl group branch, formed a cluster shaped similarly to that of 'B'; however, the boundary surface of the cluster looked higher than that of 'C', due to the branch structure in solvent. The MD simulation was helpful for understanding the experimental results for water absorption and salt rejection, by demonstrating the various interactions between water molecules and the salts, with the different NAS types.