• Archives of Pharmacal Research
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• 제15권2호
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• pp.152-161
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• 1992

Selective quenching of 1, 6-diphenyl-1, 3, 5-hexatriene (DPH) by trinitrophenyl groups was utilized to examine the transbilayer fluidity asymmetry of model membranes of phospholipids (SPMVPL) extracted from synaptosomal plasma membrane vesicles (SPMV). The polarization (P), anisotropy (r), limiting anisotropy $(r_\infty$), and order parameter (S) of DPH in the inner monolayer were 0.019, 0.014, 0.018, and 0.047, respectively, greater than calculated for the outer monolayer of SPMVPL. Selective quenching of DPH by trinitrophenyl groups was also utilized to examine the effects of n-alkanols on the individual monolayer structure of SPMVPL. n-Alkanols fluidized the hydrocarbon region of bulk SPMVPL and the potencies of n-alkanols up to 1-nonanon increased with carbon chain length. It appears that the potencies in bilayer fluidization increase by 1 order of magnitude as the carbon chain length increases by two carbon atoms. The cut-off phenomenon was reached at 1-decanol, where further increase in hydrocarbon length resulted in a decrease in pharmacological activity. The n-alkanols had greater fluidizing effects on the outer monolayer as compared to the inner monolayer of SPMVPL, even though these selective effects tended to become weaker as the carbon chain length increased. Thus, it has been proven that n-alkanols exhibit selective rather than nonselective fludizing effects within transbilayer domains of SPMVPL.

• Journal of Animal Science and Technology
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• 제66권5호
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• pp.1010-1020
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• 2024

Deoxynivalenol (DON) is the most common mycotoxin contaminant of food or feed worldwide and causes disease in animals. Lauric acid (LA) is a medium-chain fatty acid useful for barrier functions such as antimicrobial activity in the intestine of monogastric animals. However, the molecular mechanisms by which lauric acid exerts its effects on the deoxynivalenol-exposed small intestine have not been studied. We used an intestinal porcine epithelial cell line (IPEC-J2) as an in vitro model to explore the molecular mechanism of lauric acid in alleviating deoxynivalenol-induced damage. We found that lauric acid reversed deoxynivalenol-induced reduction in cell viability. Our quantitative real-time polymerase chain reaction results indicated that lauric acid alleviated deoxynivalenol-induced apoptosis through Annexin-V. Additionally, immunofluorescence and Western blotting showed that lauric acid attenuated deoxynivalenol-induced forkhead box O3 (FOXO3a) translocation into the nucleus. These results suggest that lauric acid attenuates forkhead box O3 translocation in the small intestine damaged by deoxynivalenol, thereby reducing apoptosis. In conclusion, this study found that lauric acid alleviates deoxynivalenol-induced damage in intestinal porcine epithelial cell line through various molecular mechanisms.

• 멤브레인
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• 제30권1호
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• pp.57-65
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• 2020

본 연구에서는 고분자 전해질막을 구성하고 있는 고분자 주쇄의 반복단위 개수를 변경해 가며 수화채널 모폴로지와 이온전도도의 변화를 비교하였고, 최종적으로 분자동역학 전산모사 수행 시에 적정한 고분자 모델을 선정하기 위한 기준을 제시하고자 하였다. 고분자 주쇄의 길이가 가장 짧은 모델에서 주쇄 및 술폰산기의 움직임이 커지는 것을 관찰할 수 있었지만, 수화채널 모폴로지는 특별한 상관관계를 발견할 수 없었다. 또한, 수화채널 모폴로지에 가장 큰 영향을 받는 수소이온 전달 능력의 특성 상, 수소이온 전도도에서도 고분자 주쇄의 길이와 큰 상관관계를 보이지는 않았다. 이러한 결과는 특히 바인더용 이오노머 제조에 대한 중요한 정보를 제공한다. 일반적으로 바인더용 이오노머의 경우 고분자 전해질막 소재를 저분자량으로 합성하여 사용하게 되는데, 이때 주쇄/술폰산기의 움직임이 향상되므로 촉매층을 잘 둘러싸는 역할을 할 수 있는 반면에, 수소이온 전달 능력 자체에 있어서는 특별한 변화가 없을 것을 예상할 수 있다. 결론적으로, 바인더용 이오노머 제조시에는 수소이온 전달 성능보다는 물성에 좀 더 초점을 맞추어 분자량 및 구조 설계가 필요할 것이다.

• Bulletin of the Korean Chemical Society
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• 제23권11호
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• pp.1595-1603
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• 2002

In this paper we have presented the results of diffusion behavior of model systems for eight liquid n-alkanes ($C_{12}$-$C_{44}$) in a canonical (NVT) ensemble at several temperatures using molecular dynamics simulations. For these n-alkanes of small chain length n, the chains are clearly <$R_{ee}^2$>/6<$R_g^2$>>1 and non-Gaussian. This result implies that the liquid n-alkanes over the whole temperatures considered are far away from the Rouse regime, though the ratio becomes close to the unity as n increases. Calculated self-diffusion constants $D_{self}$ are comparable with experimental results and the Arrhenius plot of self-diffusion constants versus inverse temperature shows a different temperature dependence of diffusion on the chain length. The global rotational motion of n-alkanes is examined by characterizing the orientation relaxation of the end-to-end vector and it is found that the ratio ${\tau}1/{\tau}2$ is less than 3, the value expected for a isotropically diffusive rotational process. The friction constants ${\xi}$of the whole molecules of n-alkanes are calculated directly from the force auto-correlation (FAC) functions and compared with the monomeric friction constants ${\xi}_D$ extracted from $D_{self}$. Both the friction constants give a correct qualitative trends: decrease with increasing temperature and increase with increasing chain length. The friction constant calculated from the FAC's decreases very slowly with increasing temperature, while the monomeric friction constant varies rapidly with temperature. By considering the orientation relaxation of local vectors and diffusion of each site, it is found that rotational and translational diffusions of the ends are faster than those of the center.

• 한국환경과학회지
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• 제31권3호
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• pp.227-235
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• 2022

In this study, a biodegradation model of based on molecular cellulose was established. It is a mathematical, kinetic model, assuming that two major enzymes randomly break glycosidic bonds of cellulose molecules, and calculates the number of molecules by applying the corresponding probability and degradation reaction coefficients. Model calculations considered enzyme dose, cellulose chain length, and reaction rate constant ratio. Degradation increased almost by two folds with increase of temperature (5℃→25℃). The change of degradation was not significant over the higher temperatures. As temperature increased, the degradation rate of the molecules increased along with higher production of shorter chain molecules. As the reaction rates of the two enzymes were comparative the degree of degradation for any combinations of enzyme application was not affected much. Enzyme dose was also tested through experiment. While enzyme dose ranged from 1 mg/L to 10 mg/L, the gap between real data and model calculations was trivial. However, at higher dose of those enzymes (>15 mg/L), the experimental result showed the lower concentrations of reductive sugar than the corresponding model calculation did. We determined that the optimal enzyme dose for maximum generation of reductive sugar was 10 mg/L.

• Bulletin of the Korean Chemical Society
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• 제22권12호
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• pp.1350-1360
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• 2001

The synthesis and characterization of very stable Pd(Ⅱ) η1-imine complexes of bis(3,4-dialkyloxybenzylidene-3', 4'-dialkyloxyaniline)dichloropalladium(Ⅱ) with alkyl chain of hexyl (8), octyl (9), decyl (10) and dodecyl (11) groups, a nd of bis(4-ethyloxybenzylidene-4'-ethyloxyaniline)dichloropalladium(Ⅱ) as a model complex are described. The molecular structure with twisted board-like geometry of the complex resulting from the coordination of Pd(Ⅱ) with η1-imine bonding was confirmed by X-ray crystallographic analysis of the model complex. In contrast to the imine ligands, all the complexes with an exception of 11 display a thermally stable monotropic smectic A mesophase without any decomposition of the complex. These results, characterized by a combination of differential scanning calorimetry, optical polarized microscopy, and powder X-ray scattering experiments, are discussed.

• 멤브레인
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• 제29권1호
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• pp.37-43
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• 2019

본 연구에서는 분자동역학에서 원자의 움직임을 정의하는 가장 중요한 요소인 force-field가 실제 고분자 및 기체 분자의 움직임에 어떠한 영향을 주는지 알아보고자 하였다. Repeat unit과 고분자 구조는 본 연구에서 사용된 5종의 force-field 에서 모두 정상적으로 작용을 하였고, 최종 고분자 3D 모델에서 고분자 linear chain의 분포에서도 큰 차이를 보이지 않았다. 그러나 실제 기체 분자의 움직임은 매우 다른 경향을 나타내었으며, 이는 같은 functional form을 사용하는 COMPASS와 pcff 에서도 관찰되었다. 따라서 동일한 구조라고 하더라도 기체 분자의 운동은 시간에 따라 지속적으로 force-field의 영향 하에서 움직이기 때문에, 고분자 linear chain과 같은 거대 분자에 비하여 그 영향을 훨씬 크게 받는다는 것을 알 수 있으며, 결론적으로 서로 다른 force-field의 사용 시에는 결과 비교에 있어서도 매우 신중을 기해야 할 것이다.

• International Journal of Oral Biology
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• 제44권1호
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• pp.8-13
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• 2019

Recently, the importance of on-site detection of pathogens has drawn attention in the field of molecular diagnostics. Unlike in a laboratory environment, on-site detection of pathogens is performed under limited resources. In this study, we tried to optimize the experimental conditions for on-site detection of pathogens using a combination of ultra-fast convection polymerase chain reaction (cPCR), which does not require regular electricity, and nucleic acid lateral flow (NALF) immunoassay. Salmonella species was used as the model pathogen. DNA was amplified within 21 minutes (equivalent to 30 cycles of polymerase chain reaction) using ultra-fast cPCR, and the amplified DNA was detected within approximately 5 minutes using NALF immunoassay with nucleic acid detection (NAD) cassettes. In order to avoid false-positive results with NAD cassettes, we reduced the primer concentration or ultra-fast cPCR run time. For singleplex ultra-fast cPCR, the primer concentration needed to be lowered to $3{\mu}M$ or the run time needed to be reduced to 14 minutes. For duplex ultra-fast cPCR, $2{\mu}M$ of each primer set needed to be used or the run time needed to be reduced to 14 minutes. Under the conditions optimized in this study, the combination of ultra-fast cPCR and NALF immunoassay can be applied to on-site detection of pathogens. The combination can be easily applied to the detection of oral pathogens.

• The Korean Journal of Physiology and Pharmacology
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• 제26권6호
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• pp.479-499
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• 2022

The lack of a clonal renin-secreting cell line has greatly hindered the investigation of the regulatory mechanisms of renin secretion at the cellular, biochemical, and molecular levels. In the present study, we investigated whether it was possible to induce phenotypic switching of the renin-expressing clonal cell line As4.1 from constitutive inactive renin secretion to regulated active renin secretion. When grown to postconfluence for at least two days in media containing fetal bovine serum or insulin-like growth factor-1, the formation of cell-cell contacts via N-cadherin triggered downstream cellular signaling cascades and activated smooth muscle-specific genes, culminating in phenotypic switching to a regulated active renin secretion phenotype, including responding to the key stimuli of active renin secretion. With the use of phenotype-switched As4.1 cells, we provide the first evidence that active renin secretion via exocytosis is regulated by phosphorylation/dephosphorylation of the 20 kDa myosin light chain. The molecular mechanism of phenotypic switching in As4.1 cells described here could serve as a working model for full phenotypic modulation of other secretory cell lines with incomplete phenotypes.

• Journal of Microbiology and Biotechnology
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• 제22권7호
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• pp.917-922
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• 2012

Homology modeling of Streptomyces peucetius CYP147F1 was constructed using three cytochrome P450 structures, CYP107L1, CYPVdh, and CYPeryF, as templates. The lowest energy SPCYP147F1 model was then assessed for stereochemical quality and side-chain environment by Accelrys Discovery Studio 3.1 software. Further activesite optimization of the SPCYP147F1 was performed by molecular dynamics to generate the final SPCYP147F1 model. The substrate limonene was then docked into the model. The model-limonene complex was used to validate the active-site architecture, and functionally important residues within the substrate recognition site were identified by subsequent characterization of the secondary structure. The docking of limonene suggested that SPCYP147F1 would have broad specificity with the ligand based on the two different orientations of limonene within the active site facing to the heme. Limonene with C7 facing the heme with distance of $3.4{\AA}$ from the Fe was predominant.