• Bulletin of the Korean Chemical Society
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• 제31권6호
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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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• 제29권9호
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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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• 제44권5호
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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.

• 접착 및 계면
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• 제2권3호
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• pp.1-8
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• 2001

${\gamma}$-APS (${\gamma}$-aminopropyltriethoxysilane)로 표면처리된 천연제올라이트와 에폭시 수지 복합 재료의 표면 자유 에너지, 인상강도 및 계면 모폴로지에 대해 연구하였다. 표면처리하지 천연제올라이트의 표면 자유에너지 성분 중에서 무극성 성분인 Lifshitz-van der Waals 성분, ${\gamma}{\frac{LW}{SV}}$는 $19.22mJ/m^2$이었고, 극성 성분인 Lewis acid-base 성분, ${\gamma}{\frac{AB}{SV}}$는 $15.27mJ/m^2$이 있다. ${\gamma}$-APS의 처리농도가 증가함에 따라 ${\gamma}{\frac{LW}{SV}}$값은 증가하였지만 ${\gamma}{\frac{AB}{SV}}$는 감소하였으며, 이는 ${\gamma}$-APS의 소수성 성분인 알킬기의 영향이 친수성 기인 아민이나 수산기의 영향보다 커지기 때문이다. 인장강도와 Young율은 ${\gamma}$-APS 처리에 의해 개선되었으며, SEM 분석에 의해 계면특성이 향상되었음을 확인하였다.

• 마이크로전자및패키징학회지
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• 제17권1호
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• pp.75-80
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• 2010

다공성 탄소전극기지 위의 무전해 니켈도금에 관한 연구를 하였다. 다공성 탄소전극기지로는 다공도가 20 ${\mu}m$ 이상인 것과 16~20 ${\mu}m$ 인 것을 사용하였다. 소수성인 탄소 표면은 $60^{\circ}C$ 이상의 암모니아 용액에 침적함으로써 그 표면 성질이 친수성으로 변화 되었고, 40분 이상 침적 시 접촉각이 $20^{\circ}$ 이하까지 측정 되었다. 도금욕의 pH가 증가됨에 따라 탄소기지 위에 도금된 니켈 도금층의 인의 석출량은 감소하였으며 니켈 도금층이 결정질 구조를 갖는 현상이 관찰되었다. 도금층의 두께는 pH가 증가함에 따라 증가하였다. 활성화 처리를 위한 $PdCl_2$의 농도에 따른 도금층의 두께 변화는 없었으나, 도금에 필요한 $PdCl_2$의 최소농도는 5 ppm 이상인 것으로 나타났다.

• 한국표면공학회지
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• 제43권2호
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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 $PdCl_2$.

• 대한화장품학회지
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• 제26권1호
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• pp.93-106
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• 2000

비이온 계면활성제, 다가알코올, 물과 오일을 사용하여 단상형 액정 조성물을 제조하였고 이에 대한 물리적 성질을 조사하였다. 소수성기가 Y 형인 비이온 계면활성제인 POE octyldodecyl ether series와 친수성기가 Y 형인 POE glyceryl monostearate series가 2:1로 혼합한 계면활성제 system에 다과알코올이 혼합됨에 따른 상의 변화를 관찰하여 본 결과 7:3, 6:4, 5:5 인 비율에서 라멜라 백정상의 구조(In)가 잘 발현됨을 보여 주었으며, 상기 비율에 유성성분의 함량에 따른 라멜라 액정상의 발현을 관찰한 결과 계면활성제의 친수성이 높고, 계면활성제와 화가알코올의 비가 7:3인 system 011서 상대적으로 높은 오일을 함유한 라멜라 백정구조 형성이 가능함을 확인하였다. 전상이 되지 않은 상태로 라멜라 백정조성물의 친수성 층011 수분의 함유 정도를 관찰하여 본 결과 제조된 라멜라 액정조성물은 25 - 40% 정도의 수분을 라멜라 층간에 함유할 수 있음을 확인하였고, 백정조성물의 피부 도포 시에 우수한 피부 수분 함유 효과를 보여 주었다.

• Korea Journal of Cosmetic Science
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• 제2권1호
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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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• 제29권2호
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• pp.171-182
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• 1994

황해 해역에서 해양 유기물의 생지화학적 특성을 파악하기 위하여 용존 자유 아미 노산 조성 및 추출된 유기물의 용존 가수분해 아미노산(DFAA) 조성 그리고 D/L alanine racemic ratio를 분석하였다. 용존 자유 아미노산의 농도는 평균 0.06 uM에서 0.26 uM의 범위를 보음, 우점하는 아미노산으로는 aspartate, glutamate, glycine, serine,alanin으로 나타났다. 각 기단별 물리·화학적 특성에 따라 분류한 아미노산 group 중 해수 중에 우점하는 것은 대부분 극성이 큰 hydrophilic group으로 나타났 다. 용존 가수분해 아미노산의 농도는 생거대유기물질의 경우 평균 2.05 uM에서 6.19uM의 범위를 보였고, 지구거대유기물질의 경우 평균 8.13 uM에서 24.46uM의 범위 를 보였다. 우점하는 아미노산의 group은 자유 아미노산과 유사한 경향을 보였다. 이 러한 용존 가수분해 아미노산은 생거대유기물질보다는 지구거대유기물질에서 상대적으 로 높은 농도를 보였다. 수괴가 성충화된 정점의 용존 가수분해 아미노산 농도는 저층 에 비해 표층이 상대적으로 높은 농도를 보였다. Alanine의 D/L racemic ratio는 생거 대 유기물질의 경우 0.126에서 0.146의 범위를 보였고 지구거대유기물질의 경우 0.309 에서 0.386의 범위를 보여 지구거대유기물질이 생거대유기물질보다 상대적으로 존재 연령이 오래된 것으로 나타났다. 이러한 자료들은 수괴의 특성 뿐만 아니라 생물활성 과 밀접하게 연관된 용존 유기 화합물의 중요한 생지화학적 지표를 이용될 수 있을 것 으로 사료된다.

• Membrane and Water Treatment
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• 제10권3호
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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.