• Title/Summary/Keyword: Affinity Model

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Binding Properties and Structural Predictions of Homeodomain Proteins CDX1/2 and HOXD8

  • Park, So-Young;Jeong, Mi-Suk;Jang, Se-Bok
    • Bulletin of the Korean Chemical Society
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    • v.32 no.7
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    • pp.2325-2331
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    • 2011
  • Human CDX1 and CDX2 genes play important roles in the regulation of cell proliferation and differentiation in the intestine. Hox genes clustered on four chromosomal regions (A-D) specify positional signaling along the anterior-posterior body axis, including intestinal development. Using glutathione S-transferase (GST) pulldown assays, molecular interaction measurements, and fluorescence measurements, we found that the homeodomains (HDs) of CDX1 and CDX2 directly interact with that of HOXD8 in vitro. CDX1 showed significant affinity for HOXD8, but CDX2 showed weak affinity for HOXD8. Thus far, three-dimensional structures of CDX1/2 and HOXD8 have not been determined. In this study, we developed a molecular docking model by homology modeling based on the structures of other HD members. Proteins with mutations in the HD of CDX1 (S185A, N190A, T194A, and V212A) also bound to the HD of HOXD8. Our study suggests that the HDs of CDX1/2 resemble those of HOXD8, and we provide the first insight into the interaction between the HDs of CDX1/2 proteins and those of HOXD8.

Proton Affinity Distributions of Humic Acid Extracted from Upland and Paddy Soils (논·밭토양으로부터 추출한 Humic Acid의 수소이온 친화력 분포)

  • Jeong, Chang-Yoon;Park, Chan-Won;Kim, Jeong-Gyu;Lim, Soo-Kil
    • Korean Journal of Soil Science and Fertilizer
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    • v.32 no.4
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    • pp.429-439
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    • 1999
  • Potentiometric titration data were collected for some humic acids purified from Korean upland and paddy soils over a range of pH (3.0 - 11.0) with $NaNO_3$ background electrolyte concentrations (0.01, 0.10, 0.50 and 1.00 M). The data were applied to model A and V which included both intrinsic heterogeneity of humic materials and electrostatic interaction influences on binding sites. The elemental analysis were conducted for various type of humic samples. The $E_4/E_6$ ratio proposed negative correlation with the total carboxyl groups ($r^2$= 0.9988). The charge ($cmol_c\;kg^{-1}$) on the humic acids became more negative as the ionic strength increased. In both continuous and batch titrations, the ionic strength effect was greater in Namweon series (pH 6.39) than others at pH 5.00. The effect of ionic strength on surface charge appears to be greater in batch titrations. This could suggest that continuous titrations do not represent an equilibrium state and the effects of electrolyte concentration was not fully realized during the course of titrations. Both models described experimental data obtained from continuous and batch titrations well over a range of ionic strengths. Model A is more simpler than model V but adaptes more fitted parameters. Thus, the observed change in apparent binding constants with surface charge is regarded solely due to electrostatic influences rather than functional group heterogeneity. However, Model V is more mechanistically realistic in a number of discrete ligand binding sites.

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Pseudoreceptor: Concept and an Overview

  • Kothandan, Gugan;Madhavan, Thirumurthy;Gadhe, Changdev G.;Cho, Seung Joo
    • Journal of Integrative Natural Science
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    • v.3 no.3
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    • pp.162-167
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    • 2010
  • A pseudoreceptor combines structure-based and ligand-based techniques to represent a unifying concept for both receptor mapping and ligand matching. In this molecular modeling approach, there are opportunities to construct the pseudoreceptor models using a set of small molecules. To build a reliable pseudoreceptor model, we need a set of ligand molecules with known affinity (biological activity) to generate 3D bioactive conformation for each of these ligand molecules. Several software packages are available to generate a pseudoreceptor model and this can provide an entry point for structure based drug discovery in cases where receptor structure information is not available. In this review, we presented the concept of pseudoreceptor, as well as discussed about various software packages available to generate a pseudoreceptor model.

HDTMA-Bentonite로부터 페놀류 화합물의 경쟁탈착

  • 신원식;김영규;송동익
    • Proceedings of the Korean Society of Soil and Groundwater Environment Conference
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    • 2001.04a
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    • pp.15-18
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    • 2001
  • Sorption/desorption studies were conducted to determine sorption/desorption characteristics of phenolic compounds (phenol and 4-chlorophenol) in organically modified natural bentonite. The cationic exchange capacity (CEC) of bentonite was exchanged with a cationic surfactant, hexadecyltrimethylammonium (HDTMA), to enhance the removal capacity of organic phenol contaminants dissolved in aqueous solution. This modification produces a change of the surface property of bentonite from hydrophilic to organophilic. The single-solute and bi-solute competitive adsorptions were performed In batch mode to investigate the removal of two toxic organic Phenols, chlorophenol and 4-chlorophenol on the HDTMA-bentonite. The adsorption affinity of the 4-chlorophenol was higher than phenol due to higher octanol:water partition coefficient (Kow). The single-solute and bi-solute competitive desorptions were also performed investigate the competitive desorption of the phenolic compounds from HDTMA-bentonite. Freundlich model was used to analyze the single-solute adsorption/desorption results, while the IAST model predicted the hi-solute adsorption/desorption equilibria. The IAST model well predicted hi-solute competitive adsorption/desorption behaviors.

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The Structure-Based Three-Dimensional Pharmacophore Models for Arabidopsis thaliana HPPD inhibitors as Herbicide

  • Cho, Jae Eun;Kim, Jun Tae;Kim, Eunae;Ko, Young Kwan;Kang, Nam Sook
    • Bulletin of the Korean Chemical Society
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    • v.34 no.10
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    • pp.2909-2914
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    • 2013
  • p-Hydroxyphenylpyruvate dioxygenase (HPPD) is a potent herbicide target that is in current use. In this study, we developed a predictive pharmacophore model that uses known HPPD inhibitors based on a theoretically constructed HPPD homology model. The pharmacophore model derived from the three-dimensional (3D) structure of a target protein provides helpful information for analyzing protein-ligand interactions, leading to further improvement of the ligand binding affinity.

Prediction Models for Racing Performance of Domestic Progeny of Thoroughbreds

  • Lee, Jeong-Ran;Lee, Jin-Woo;Kim, Hee-Bal;Oh, Hee-Seok
    • Journal of Animal Science and Technology
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    • v.52 no.6
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    • pp.459-466
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    • 2010
  • In this study, we suggest an objective standard in selection of candidate horse mates. Korea Racing Authority provided racing records and pedigree information of 44 sires and 954 dams. The datasets were used to predict Racing Indices represented by the averages of earnings earned by offspring for each dam and sire that indicate the racing performance of its domestic progeny. Proportion of wins and second places to the number of taken races and the mean of distances for the won races of a sire were significant factors in linear model with minimum prediction errors. For dam, those factors were the average of earned money per race, number of outstanding broodmares in pedigree, and the comparable index which indicates the relative affinity with its mate. We can use the resultant model for a horse mate by choosing one of the candidates with the largest predicted value for hypothetical offspring.

A New Receptor for site Clonidine in the Eel, Anguilla japonica Intestine (뱀장어(Anguilla japonica)장의 상피세포막에 존재하는 새로운 clonidine 결합 수용체에 관한 연구)

  • Kim, Hung-Tae;Seo, Jung-Soo;Park, Nam-Gyu;Lee, Hyung-Ho;Chung, Joon-Ki
    • Journal of fish pathology
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    • v.14 no.1
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    • pp.31-36
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    • 2001
  • A novel clonidine binding sites were characterized in the intestinal membrane isolated from seawater eels, Anguilla japonica. The specific clonidine binding sites consisted of at least two classes, high affinity ($K_d=1.4{\pm}0.3$ nM n = 5) and low affinity ($K_d=175{\pm}34$ nM n = 5) sites. The specific binding of 2 nM [$^3H$]clonidine was most enhanced at $20^{\circ}C$ and pH 7.5, and reversed by unlabelled clonidine. Such binding was hardly inhibited by adrenaline, yohimbine or rauwolscine, indicating that most binding sites are distinct from $\alpha_2$-adrenoceptor. The specific clonidine binding sites was inhibited by various imidazoline/guanidinium drugs, indicating existence of imidazoline/guanidinium receptive sites (IGRS) or imidazoline receptors in the eel intestine. Competition experiments revealed that rank order to displace 2 nM [$^3H$]clonidine from their binding sites was as follows : guanabenz > cirazoline = naphazoline = UK14,304 = ST587 $\geq$ clonidine $\geq$ idazoxan = RX821002 = tolazoline > ST93 = oxymetazoline = amiloride = ST91 > yohimbine = efaroxan = rauwolscine $\geq$ adrenaline = ST567 = histamine = agmatine. Although physiological role of IGRS is not clear yet even in mammalian cell/tissues, eel intestine may be a good model to elucidate how the IGRS act in the cell and to decide what is the endogenous ligand for the IGRS.

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Saliency Detection based on Global Color Distribution and Active Contour Analysis

  • Hu, Zhengping;Zhang, Zhenbin;Sun, Zhe;Zhao, Shuhuan
    • KSII Transactions on Internet and Information Systems (TIIS)
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    • v.10 no.12
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    • pp.5507-5528
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    • 2016
  • In computer vision, salient object is important to extract the useful information of foreground. With active contour analysis acting as the core in this paper, we propose a bottom-up saliency detection algorithm combining with the Bayesian model and the global color distribution. Under the supports of active contour model, a more accurate foreground can be obtained as a foundation for the Bayesian model and the global color distribution. Furthermore, we establish a contour-based selection mechanism to optimize the global-color distribution, which is an effective revising approach for the Bayesian model as well. To obtain an excellent object contour, we firstly intensify the object region in the source gray-scale image by a seed-based method. The final saliency map can be detected after weighting the color distribution to the Bayesian saliency map, after both of the two components are available. The contribution of this paper is that, comparing the Harris-based convex hull algorithm, the active contour can extract a more accurate and non-convex foreground. Moreover, the global color distribution can solve the saliency-scattered drawback of Bayesian model, by the mutual complementation. According to the detected results, the final saliency maps generated with considering the global color distribution and active contour are much-improved.

Surface Complexation of Cationic Metal Adsorption Onto Amorphous Aluminum Oxide (무정형 알루미늄 산화물에 의한 양이온 중금속의 표면착화)

  • Park, Youn-Jong;Yang, Jae-Kyu;Choi, Sang-Il
    • Journal of Soil and Groundwater Environment
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    • v.13 no.1
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    • pp.101-109
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    • 2008
  • The adsorption characteristics of cationic metals such as copper, cadmium, and lead onto the amorphous aluminum oxide, AMA-L, which was mineralized from raw sanding powder at $550^{\circ}C$ were investigated. Additionally, surface complexation reaction of cationic heavy metals onto AMA-L was simulated with MINEQL + software employing a diffuse layer model. From the batch adsorption tests in a single element system, the adsorption affinity of each metal ion onto AMA-L was following order: lead > copper > cadmium. In a binary system composed with copper and cadmium, quite a similar adsorption affinity was observed in each metal ion compared to the single element system. When the surface complexation constants obtained in the single system were used in the prediction of experimental adsorption results, model predictions were well fitted with experimental results of both single and binary systems.

Generation of Stereoscopic Image from 2D Image based on Saliency and Edge Modeling (관심맵과 에지 모델링을 이용한 2D 영상의 3D 변환)

  • Kim, Manbae
    • Journal of Broadcast Engineering
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    • v.20 no.3
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    • pp.368-378
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    • 2015
  • 3D conversion technology has been studied over past decades and integrated to commercial 3D displays and 3DTVs. The 3D conversion plays an important role in the augmented functionality of three-dimensional television (3DTV), because it can easily provide 3D contents. Generally, depth cues extracted from a static image is used for generating a depth map followed by DIBR (Depth Image Based Rendering) rendering for producing a stereoscopic image. However except some particular images, the existence of depth cues is rare so that the consistent quality of a depth map cannot be accordingly guaranteed. Therefore, it is imperative to make a 3D conversion method that produces satisfactory and consistent 3D for diverse video contents. From this viewpoint, this paper proposes a novel method with applicability to general types of image. For this, saliency as well as edge is utilized. To generate a depth map, geometric perspective, affinity model and binomic filter are used. In the experiments, the proposed method was performed on 24 video clips with a variety of contents. From a subjective test for 3D perception and visual fatigue, satisfactory and comfortable viewing of 3D contents was validated.