• Title/Summary/Keyword: tight-binding

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A Theoretical Study on the Electrode Structure of MOCl (M=Ti, V and Fe) and Their Relationship with Physical Properties

  • 김상호;강준군;황선구;김호징
    • Bulletin of the Korean Chemical Society
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    • v.16 no.4
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    • pp.299-304
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    • 1995
  • In order to find out the relationship between electronic structures of metal oxychlorides (MOCl) and their physicochemical properties, we have carried out the tight-binding band electronic structure calculations with Extended Huckel (EH) method for TiOCl, VOCl and FeOCl. The relative contribution of metal atom to DOS at Fermi level increases in the order of Ti, V and Fe, which is parallel to the reactivities of MOCl toward guest species. The M2+ ion plays a crucial role in the electric conductivity of MOCl and its intercalation compounds. Hopping conduction theory is applied to explain the increase of conductivity after intercalation.

Study on ShangHanLun BianMaiFa (1) ("상한론(傷寒論)-변맥법(辨脈法)"에 관한 연구(1))

  • Cho, Eun-Kyung;Choi, Jong-Moon;Kim, Yun-Ju;Hong, Jin-Woo;Shin, Sang-Woo
    • Journal of Physiology & Pathology in Korean Medicine
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    • v.25 no.6
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    • pp.945-960
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    • 2011
  • The BianMaiFa chapter, which is the first chapter of SongBon ShangHanLun, is the scholarly description(專論) of the pulse and pathological mechanism but has not been studied and published yet. This study is about article 1-10 which is the first part of The BianMaiFa chapter. We compared the original texts within the editions, comparing and analyzing the annotations of successive dynastic medical group. The articles of The SongBon ShangHanLun BianMaiFa chapter 1-10 is consisted as is shown: article 1 discriminates pulse by yin-yang and states about the prognosis of disease according to pulse, article 2 states about binding in yin and binding in yang which is from abnormal exuberance of yin and yang, article 3 states about the pulse and pathological mechanism of chills with fever, article 4 states about pathological mechanism and symptom of nutrient and defense through pulse, article 5 distinguishes within binding in yang(陽結), binding in yin(陰結), yang faintness(陽微), yang debilitation(陽衰), blood collapse(亡血) by the pulse which was in article 2 3 4, article 6 7 8 9 10 states states about the shape or pathological mechanism of bound pulse(結脈) skipping pulse(促脈) stirred pulse(動脈) moderate pulse(緩脈) string-like pulse(弦脈) tight pulse(緊脈) drumskin pulse(革脈). Article 4 could be understood that inch pulse is floating and deficient shape and cubit pulse is sunken and weak shape(寸脈浮虛, 尺脈沈弱) related to article 3, article 5 could be understood as binding in yin and yang is aggregation shape related to article 2, yang-qi faintness is floating and debilitation shape, yang-qi debilitation is sunken and faint shape, blood collapse is deficient and stasis shape related to article 3 4.

p-Coumaric Acid Potently Down-regulates Zebrafish Embryo Pigmentation: Comparison of in vivo Assay and Computational Molecular Modeling with Phenylthiourea

  • Kim, Dong-Chan;Kim, Seonlin;Hwang, Kyu-Seok;Kim, Cheol-Hee
    • Biomedical Science Letters
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    • v.23 no.1
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    • pp.8-16
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    • 2017
  • p-Coumaric acid is an organic compound that is a hydroxyl derivative of cinnamic acid. Due to its multiple biological activities p-coumaric acid has been widely studied in biochemical and cellular systems and is also considered as a useful therapeutic candidate for various neuronal diseases. However, the efficacy of p-coumaric acid on zebrafish developmental regulation has not been fully explored. In this study, therefore, we first investigated the action mechanism of the p-coumaric acid on the zebrafish development in a whole-organism model. p-Coumaric acid treated group significantly inhibited the pigmentation of the developing zebrafish embryos compared with control embryos without any severe side effects. In addition, p-coumaric acid down-regulated more effectively in a lower concentration than the well-known zebrafish's melanogenic inhibitor, phenylthiourea. We also compared the molecular docking property of p-coumaric acid with phenylthiourea on the tyrosinase's kojic acid binding site, which is the key enzyme of zebrafish embryo pigmentation. Interestingly, p-coumaric acid interacted with higher numbers of the amino acid residues and exhibited a tight binding affinity to the enzyme than phenylthiourea. Taken all together, these results strongly suggest that p-coumaric acid inhibits the activity of tyrosinase, consequently down-regulating zebrafish embryo pigmentation, and might play an important role in the reduction of dermal pigmentation. Thus, p-coumaric acid can be an effective and non-toxic ingredient for anti-melanogenesis functional materials.

Partial Purification of Protein X from the Pyruvate Dehydrogenase Complex of Bovine Kidney

  • ;;;;Richard L. Veech
    • Proceedings of the Korean Society of Applied Pharmacology
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    • 1994.04a
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    • pp.260-260
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    • 1994
  • Mammalian pyruvate dehydrogenase complex(PDC) enzyme consists of multiple oopies of three major oligomeric enzymes-El, E2 E3. And protein X is one of the enzymatic constituents which is tightly bound to E2 subunit This complex enzyme is responsible for the oxidative decarboxylation of pyruvate producing of acetyl CoA which is a key intermediate for the entry of carbohydrates into the TCA cycle for its complete metabolic conversion to CO$_2$. And the overall activity of the complex enzyme is regulated via covalent nodification of El subunit by a El specific phosphatase ad kinase. Protein X has lipoyl moiety that undergoes reduction and acetylation during ezymatic reaction and has been known h be involved in the binding of E3 subunit to E2 core and in the regulatory activity of kinase. The purification of protein X has not been achieved majorly because of its tight binding to E2 subunit The E2-protein X subcomplex was obtained by the established methods and the detachment of protein X from E2 was accomplished in the 0.1M borate buffer containing 150mM NaCl. During the storage of the subcomplex in frozen state at -70$^{\circ}C$, the E2 subunit was precipitated and the dissociated protein X was obtained by cntrifegation into the supernatant The verification of protein X was accomplished by (1)the migration on SDS-PAGE, (2)acetylation by 〔2$\^$-l4/C〕 pyruvate, and (3)internal amino acid sequence analysis of tryptic digested enzyme.

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Characterization of AprE176, a Fibrinolytic Enzyme from Bacillus subtilis HK176

  • Jeong, Seon-Ju;Heo, Kyeong;Park, Ji Yeong;Lee, Kang Wook;Park, Jae-Yong;Joo, Sang Hoon;Kim, Jeong Hwan
    • Journal of Microbiology and Biotechnology
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    • v.25 no.1
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    • pp.89-97
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    • 2015
  • Bacillus subtilis HK176 with high fibrinolytic activity was isolated from cheonggukjang, a Korean fermented soyfood. A gene, aprE176, encoding the major fibrinolytic enzyme was cloned from B. subtilis HK176 and overexpressed in E. coli BL21(DE3) using plasmid pET26b(+). The specific activity of purified AprE176 was 216.8 ± 5.4 plasmin unit/mg protein and the optimum pH and temperature were pH 8.0 and 40℃, respectively. Error-prone PCR was performed for aprE176, and the PCR products were introduced into E. coli BL21(DE3) after ligation with pET26b(+). Mutants showing enhanced fibrinolytic activities were screened first using skim-milk plates and then fibrin plates. Among the mutants, M179 showed the highest activity on a fibrin plate and it had one amino acid substitution (A176T). The specific activity of M179 was 2.2-fold higher than that of the wild-type enzyme, but the catalytic efficiency (kcat/Km) of M179 was not different from the wild-type enzyme owing to reduced substrate affinity. Interestingly, M179 showed increased thermostability. M179 retained 36% of activity after 5 h at 45℃, whereas AprE176 retained only 11%. Molecular modeling analysis suggested that the 176th residue of M179, threonine, was located near the cation-binding site compared with the wild type. This probably caused tight binding of M179 with Ca2+, whichincreased the thermostability of M179.

Inhibitory Activity of Aralia elata Leaves on Protein Tyrosine Phosphatase 1B and α-Glucosidase (참두릅 잎의 Protein Tyrosine Phosphatase 1B와 α-Glucosidase 저해 활성)

  • Cho, Yoon Sook;Seong, Su Hui;Bhakta, Himanshu Kumar;Jung, Hee Jin;Moon, Kyung Ho;Choi, Jae Sue
    • Korean Journal of Pharmacognosy
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    • v.47 no.1
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    • pp.29-37
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    • 2016
  • Anti-diabetic potential of the leaves of A. elata through the inhibitory activity on PTP1B and ${\alpha}$-glucosidase has not been reported. In this study, the EtOAc fraction of methanolic extract from the leaves of A. elata showed potent inhibitory activity against the PTP1B and ${\alpha}$-glucosidase with $IC_{50}$ value of $96.29{\pm}0.3$ and $264.71{\pm}14.87{\mu}g/mL$, respectively. Three known triterpenoids, oleanolic acid, oleanolic acid-28-O-${\beta}$-D-glucopyranoside and oleanolic acid-3-O-${\beta}$-D-glucopyranoside were isolated from the most active EtOAc fraction. We determined the chemical structure of these triterpenoids through comparisons of published nuclear magnetic resonance (NMR) spectroscopic data. Furthermore, we screened these triterpenoids for their ability to inhibit PTP1B and ${\alpha}$-glucosidase over a range of concentrations ($12.5-50{\mu}M$). All three terpenoids significantly inhibited PTP1B in a concentration dependent manner and oleanolic acid effectively inhibited ${\alpha}$-glucosidase. In addition, these compounds revealed potent inhibitory activity with negative binding energies toward PTP1B, showing high affinity and tight binding capacity in the molecular docking studies. Therefore, the results of the present study clearly demonstrate that A. elata leaves and its triterpenoid constituents might be beneficial in the prevention or treatment of diabetic disease.

Structural Analysis of ${\alpha}$-L-Arabinofuranosidase from Thermotoga maritima Reveals Characteristics for Thermostability and Substrate Specificity

  • Dumbrepatil, Arti;Park, Jung-Mi;Jung, Tae Yang;Song, Hyung-Nam;Jang, Myoung-Uoon;Han, Nam Soo;Kim, Tae-Jip;Woo, Eui Jeon
    • Journal of Microbiology and Biotechnology
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    • v.22 no.12
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    • pp.1724-1730
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    • 2012
  • An ${\alpha}$-L-arabinofuranosidase (TmAFase) from Thermotoga maritima MSB8 is a highly thermostable exo-acting hemicellulase that exhibits a relatively higher activity towards arabinan and arabinoxylan, compared with other glycoside hydrolase 51 family enzymes. In the present study, we carried out the enzymatic characterization and structural analysis of TmAFase. Tight domain associations found in TmAFase, such as an inter-domain disulfide bond (Cys306 and Cys476) in each monomer, a novel extended arm (amino acids 374-385) at the dimer interface, and total 12 salt bridges in the hexamer, may account for the thermostability of the enzyme. One of the xylan binding determinants (Trp96) was identified in the active site, and a region of amino acids (374-385) protrudes out forming an obvious wall at the substrate-binding groove to generate a cavity. The altered cavity shape with a strong negative electrostatic distribution is likely related to the unique substrate preference of TmAFase towards branched polymeric substrates.

Anti-inflammatory effect of Lycium barbarum on polarized human intestinal epithelial cells

  • Lee, So-Rok;Hwang, Hye-Jeong;Yoon, Ju-Gyeong;Bae, Eu-Young;Goo, Kyo-Suk;Cho, Sang-Joon;Cho, Jin Ah
    • Nutrition Research and Practice
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    • v.13 no.2
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    • pp.95-104
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    • 2019
  • BACKGROUND/OBJECTIVES: Inflammatory Bowel Disease (IBD) has rapidly escalated in Asia (including Korea) due to increasing westernized diet patterns subsequent to industrialization. Factors associated with endoplasmic reticulum (ER) stress are demonstrated to be one of the major causes of IBD. This study was conducted to investigate the effect of Lycium barbarum (L. barbarum) on ER stress. MATERIALS/METHODS: Mouse embryonic fibroblast (MEF) cell line and polarized Caco-2 human intestinal epithelial cells were treated with crude extract of the L. chinense fruit (LF). Paracellular permeability was measured to examine the effect of tight junction (TJ) integrity. The regulatory pathways of ER stress were evaluated in MEF knockout (KO) cell lines by qPCR for interleukin (IL) 6, IL8 and XBP1 spliced form (XBP1s). Immunoglobulin binding protein (BiP), XBP1s and CCAAT/enhancer-binding homologous protein (CHOP) expressions were measured by RT-PCR. Scanning Ion Conductance Microscopy (SICM) at high resolution was applied to observe morphological changes after treatments. RESULTS: Exposure to LF extract strengthened the TJ, both in the presence and absence of inflammation. In polarized Caco-2 pretreated with LF, induction in the expression of proinflammatory marker IL8 was not significant, whereas ER stress marker XBP1s expression was significantly increased. In wild type (wt) MEF cells, IL6, CHOP and XBP1 spliced form were dose-dependently induced when exposed to $12.5-50{\mu}g/mL$ extract. However, absence of XBP1 or $IRE1{\alpha}$ in MEF cells abolished this effect. CONCLUSION: Results of this study show that LF treatment enhances the barrier function and reduces inflammation and ER stress in an $IRE1{\alpha}$-XBP1-dependent manner. These results suggest the preventive effect of LF on healthy intestine, and the possibility of reducing the degree of inflammatory symptoms in IBD patients.

Antipsychotics for patients with pain

  • Shin, Sang Wook;Lee, Jin Seong;Abdi, Salahadin;Lee, Su Jung;Kim, Kyung Hoon
    • The Korean Journal of Pain
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    • v.32 no.1
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    • pp.3-11
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    • 2019
  • Going back to basics prior to mentioning the use of antipsychotics in patients with pain, the International Association for the Study of Pain (IASP) definition of pain can be summarized as an unpleasant experience, composed of sensory experience caused by actual tissue damage and/or emotional experience caused by potential tissue damage. Less used than antidepressants, antipsychotics have also been used for treating this unpleasant experience as adjuvant analgesics without sufficient evidence from research. Because recently developed atypical antipsychotics reduce the adverse reactions of extrapyramidal symptoms, such as acute dystonia, pseudo-parkinsonism, akathisia, and tardive dyskinesia caused by typical antipsychotics, they are expected to be used more frequently in various painful conditions, while increasing the risk of metabolic syndromes (weight gain, diabetes, and dyslipidemia). Various antipsychotics have different neurotransmitter receptor affinities for dopamine (D), 5-hydroxytryptamine (5-HT), adrenergic (${\alpha}$), histamine (H), and muscarinic (M) receptors. Atypical antipsychotics antagonize transient, weak $D_2$ receptor bindings with strong binding to the $5-HT_{2A}$ receptor, while typical antipsychotics block long-lasting, tight $D_2$ receptor binding. On the contrary, antidepressants in the field of pain management also block the reuptake of similar receptors, mainly on the 5-HT and, next, on the norepinephrine, but rarely on the D receptors. Antipsychotics have been used for treating positive symptoms, such as delusion, hallucination, disorganized thought and behavior, perception disturbance, and inappropriate emotion, rather than the negative, cognitive, and affective symptoms of psychosis. Therefore, an antipsychotic may be prescribed in pain patients with positive symptoms of psychosis during or after controlling all sensory components.