• 제목/요약/키워드: $Q_{10}$ coefficient

검색결과 378건 처리시간 0.025초

Hologram Based QSAR Analysis of Xanthine Oxidase Inhibitors

  • Sathya., B
    • 통합자연과학논문집
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    • 제10권4호
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    • pp.202-208
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    • 2017
  • Xanthine Oxidase is an enzyme, which oxidizes hypoxanthine to xanthine, and xanthine to uric acid. It is widely distributed throughout various organs including the liver, gut, lungs, kidney, heart, brain and plasma. It is involved in gout pathogenesis. Hence, in the present study, Hologram based Quantitative Structure Activity Relationship Study was performed on a series of Xanthine Oxidase antagonist named 2-(indol-5-yl) thiazole derivatives. The best HQSAR model was obtained using Atoms, Bonds, Connection, Hydrogen, Chirality and Donor Acceptor as fragment distinction parameter using hologram length 71 and 4 components with fragment size of minimum 2 and maximum 5. Significant cross-validated correlation coefficient ($q^2$= 0.563) and non cross-validated correlation coefficients ($r^2$= 0.967) were obtained. The model was then used to evaluate the six external test compounds and its $r^2{_{pred}}$ was found to be 0.798. Contribution map show that presence of propyl ring in indole thiazole makes big contributions for improving the biological activities of the compounds. We hope that our HQSAR model and analysis will be helpful for future design of xanthine oxidase antagonists.

Fragment based QSAR Analysis of CXCR-2 Inhibitors Using Topomer CoMFA Approach

  • Thirumurthy, M
    • 통합자연과학논문집
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    • 제10권4호
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    • pp.209-215
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    • 2017
  • CXC chemokine receptor 2 (CXCR2) is a prominent chemokine receptor on neutrophils. CXCR2 antagonist may reduce the neutrophil chemotaxis and alter the inflammatory response because the neutrophilic inflammation in the lung diseases is found to be largely regulated through CXCR2 receptor. Hence, in the present study, Topomer based Comparative Molecular Field Analysis (Topomer CoMFA) was performed on a series of CXCR2 antagonist named pyrimidine-5-carbonitrile-6-alkyl derivatives. The best Topomer COMFA model was obtained with significant cross-validated correlation coefficient ($q^2$ = 0.487) and non cross-validated correlation coefficients ($r^2$ = 0.980). The model was evaluated with six external test compounds and its $r^2{_{pred}}$ was found to be 0.616. The steric and electrostatic contribution map show that presence of bulkier and electropositive group around cyclopropyl ring may contribute more for improving the biological activities of these compounds. The generated Topomer CoMFA model could be helpful for future design of novel and structurally related CXCR2 antagonists.

Topomer CoMFA Analysis of Xanthine Oxidase inhibitors

  • Santhosh Kumar, N
    • 통합자연과학논문집
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    • 제10권4호
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    • pp.192-196
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    • 2017
  • Xanthine Oxidase is an enzyme, which oxidizes hypoxanthine to xanthine, and xanthine to uric acid. It is widely distributed throughout various organs including the liver, gut, lungs, kidney, heart, brain and plasma. It is involved in gout pathogenesis. Hence, in the present study, topomer based Comparative Molecular Field Analysis (topomer CoMFA) was performed on a series of Xanthine oxidase antagonist named 2-(indol-5-yl) thiazole derivatives. The best topomer CoMFA model was obtained with significant cross-validated correlation coefficient ($q^2$ = 0.572) and non cross-validated correlation coefficients ($r^2$ = 0.937). The model was evaluated with six external test compounds and its $r^2{_{pred}}$ was found to be 0.553. The steric and electrostatic contribution map show that presence of bulky and electropositive group in indole thiazole ring is necessary for improving the biological activities of the compounds. The generated topomer CoMFA model could be helpful for future design of novel and structurally related xanthine oxidase antagonists.

Immobilization of Layered Double Hydroxide into Polyvinyl Alcohol/Alginate Hydrogel Beads for Phosphate Removal

  • Han, Yong-Un;Lee, Chang-Gu;Park, Jeong-Ann;Kang, Jin-Kyu;Lee, In;Kim, Song-Bae
    • Environmental Engineering Research
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    • 제17권3호
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    • pp.133-138
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    • 2012
  • Polyvinyl alcohol/alginate hydrogel beads containing Mg-Al layered double hydroxide (LDH-PVA/alginate beads) were synthesized for phosphate removal. Results showed that blending PVA with the LDH-alginate beads significantly improved their stability in a phosphate solution. The kinetic reaction in LDH-PVA/alginate beads reached equilibrium at 12 hr-post reaction with 99.2% removal. The amount of phosphate removed at equilibrium ($q_e$) was determined to be 0.389 mgP/g. The equilibrium data were described well by the Freundlich isotherm with the distribution coefficient ($K_F$, 0.638) and the constant (n, 0.396). Phosphate removal in LDH-PVA/alginate beads was not sensitive to solution pH. Also, the removal capacity of LDH-PVA/alginate beads ($q_e$, 1.543 mgP/g) was two orders of magnitude greater than that of PVA/alginate beads ($q_e$, 0.016 mgP/g) in column experiments. This study demonstrates that LDH-PVA/alginate beads with a higher chemical stability against phosphate compared to LDH-alginate beads have the potential for phosphate removal as adsorptive media.

Classification of tree species using high-resolution QuickBird-2 satellite images in the valley of Ui-dong in Bukhansan National Park

  • Choi, Hye-Mi;Yang, Keum-Chul
    • Journal of Ecology and Environment
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    • 제35권2호
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    • pp.91-98
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    • 2012
  • This study was performed in order to suggest the possibility of tree species classification using high-resolution QuickBird-2 images spectral characteristics comparison(digital numbers [DNs]) of tree species, tree species classification, and accuracy verification. In October 2010, the tree species of three conifers and eight broad-leaved trees were examined in the areas studied. The spectral characteristics of each species were observed, and the study area was classified by image classification. The results were as follows: Panchromatic and multi-spectral band 4 was found to be useful for tree species classification. DNs values of conifers were lower than broad-leaved trees. Vegetation indices such as normalized difference vegetation index (NDVI), soil brightness index (SBI), green vegetation index (GVI) and Biband showed similar patterns to band 4 and panchromatic (PAN); Tukey's multiple comparison test was significant among tree species. However, tree species within the same genus, such as $Pinus$ $densiflora-P.$ $rigida$ and $Quercus$ $mongolica-Q.$ $serrata$, showed similar DNs patterns and, therefore, supervised classification results were difficult to distinguish within the same genus; Random selection of validation pixels showed an overall classification accuracy of 74.1% and Kappa coefficient was 70.6%. The classification accuracy of $Pterocarya$ $stenoptera$, 89.5%, was found to be the highest. The classification accuracy of broad-leaved trees was lower than expected, ranging from 47.9% to 88.9%. $P.$ $densiflora-P.$ $rigida$ and $Q.$ $mongolica-Q.$ $serrata$ were classified as the same species because they did not show significant differences in terms of spectral patterns.

기능성 음료의 유통기간 예측 (The Prediction of Self-life on Functional Beverage)

  • 이기동;김정옥;김민선;이강표
    • 한국식품저장유통학회지
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    • 제13권2호
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    • pp.154-160
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    • 2006
  • 기능성 음료(CJ(주) 팻다운)의 유통기간을 설정하기 위해 12주 동안 저장하면서 이화학적 및 관능적 특성을 조사하였다. 진공도, 당도, pH 및 산도는 저장기간 동안 거의 변화를 나타내지 않았으며, 총균 또한 검출되지 않아 저장기간 동안 미생물학적으로도 안전한 것으로 나타났다. 관능검사의 전반적인 기호도와 이화학적 특성을 회귀분석한 결과 색도의 b (yellowness)값이 0.9504으로 가장 높은 상관계수를 나타내어 b값을 기능성 음료의 품질지표로 설정하였다. b값은 0차 반응식을 따르는 것으로 나타났으며, 각 온도별 반응상수를 이용하여 $Q_{10}$값을 구하여 유통기간을 산정한 결과 $20^{\circ}C$에서 73.89주, $30^{\circ}C$에서 34.21주, $40^{\circ}C$에서 13.21주로 나타났다. Arrhenius 식을 이용하여 계산된 활성화에너지 15.87 kcal/mol을 이용하여 실험하지 않은 온도, 즉 우리나라의 연평균 기온 $10{\sim}16^{\circ}C$에서의 저장기간을 구한 결과 $107.88{\sim}193.59$주로써 기능성 음료는 상온에서 2년간의 유통이 가능한 것으로 나타났다.

Surface Micromachined Pressure Sensor with Internal Substrate Vacuum Cavity

  • Je, Chang Han;Choi, Chang Auck;Lee, Sung Q;Yang, Woo Seok
    • ETRI Journal
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    • 제38권4호
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    • pp.685-694
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    • 2016
  • A surface micromachined piezoresistive pressure sensor with a novel internal substrate vacuum cavity was developed. The proposed internal substrate vacuum cavity is formed by selectively etching the silicon substrate under the sensing diaphragm. For the proposed cavity, a new fabrication process including a cavity side-wall formation, dry isotropic cavity etching, and cavity vacuum sealing was developed that is fully CMOS-compatible, low in cost, and reliable. The sensitivity of the fabricated pressure sensors is 2.80 mV/V/bar and 3.46 mV/V/bar for a rectangular and circular diaphragm, respectively, and the linearity is 0.39% and 0.16% for these two diaphragms. The temperature coefficient of the resistances of the polysilicon piezoresistor is 0.003% to 0.005% per degree of Celsius according to the sensor design. The temperature coefficient of the offset voltage at 1 atm is 0.0019 mV and 0.0051 mV per degree of Celsius for a rectangular and circular diaphragm, respectively. The measurement results demonstrate the feasibility of the proposed pressure sensor as a highly sensitive circuit-integrated pressure sensor.

A CoMFA Study of Glycogen Synthase Kinase 3 Inhibitors

  • Balupuri, Anand;Balasubramanian, Pavithra K.;Cho, Seung Joo
    • 통합자연과학논문집
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    • 제8권1호
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    • pp.40-47
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    • 2015
  • Glycogen synthase kinase 3 (GSK-3) is a serine/threonine protein kinase that has recently emerged as a promising target in drug discovery. It is involved in multiple cellular processes and associated with the pathogenesis of several diseases. A three-dimensional quantitative structure-activity relationship (3D-QSAR) analysis was performed on a series of GSK-3 inhibitors to understand the structural basis for inhibitory activity. Comparative molecular field analysis (CoMFA) method was used to derive 3D-QSAR models. A reliable CoMFA model was developed using ligand-based alignment scheme. The model produced statistically acceptable results with a cross-validated correlation coefficient ($q^2$) of 0.594 and a non-cross-validated correlation coefficient ($r^2$) of 0.943. Robustness of the model was checked by bootstrapping and progressive scrambling analysis. This study could assist in the design of novel compounds with enhanced GSK-3 inhibitory activity.

Time-Domain Analysis of Wireless Power Transfer System Behavior Based on Coupled-Mode Theory

  • Shim, Hyunjin;Nam, Sangwook;Lee, Bomson
    • Journal of electromagnetic engineering and science
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    • 제16권4호
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    • pp.219-224
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    • 2016
  • In this paper, coupled-mode theory (CMT) is used to obtain a transient solution analytically for a wireless power transfer system (WPTS) when unit energy is applied to one of two resonators. The solutions are compared with those obtained using equivalent circuit-based analysis. The time-domain CMT is accurate only when resonant coils are weakly coupled and have large quality factors, and the reason for this inaccuracy is outlined. Even though the time-domain CMT solution does not describe the WPTS behavior precisely, it is accurate enough to allow for an understanding of the mechanism of energy exchange between two resonators qualitatively. Based on the time-domain CMT solution, the critical coupling coefficient is derived and a criterion is suggested for distinguishing inductive coupling and magnetic resonance coupling of the WPTS.

Prediction of chloride ingress into saturated concrete on the basis of a multi-species model by numerical calculations

  • Nguyen, T.Q.;Baroghel-Bouny, V.;Dangla, P.
    • Computers and Concrete
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    • 제3권6호
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    • pp.401-422
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    • 2006
  • A multi-species model based on the Nernst-Planck equation has been developed by using a finite volume method. The model makes it possible to simulate transport due to an electrical field or by diffusion and to predict chloride penetration through water saturated concrete. The model is used in this paper to assess and analyse chloride diffusion coefficients and chloride binding isotherms. The experimental assessment of the effective chloride diffusion coefficient consists in measuring the chloride penetration depth by using a colorimetric method. The effective diffusion coefficient determined numerically allows to correctly reproduce the chloride penetration depth measured experimentally. Then, a new approach for the determination of chloride binding, based on non-steady state diffusion tests, is proposed. The binding isotherm is identified by a numerical inverse method from a single experimental total chloride concentration profile obtained at a given exposure time and from Freundlich's formula. In order to determine the initial pore solution composition (required as initial conditions for the model), the method of Taylor that describes the release of alkalis from cement and alkali sorption by the hydration products is used here. Finally, with these input data, prediction of total and water-soluble chloride concentration profiles has been performed. The method is validated by comparing the results of numerical simulations to experimental results obtained on various types of concretes and under different exposure conditions.