• Title/Summary/Keyword: Molecular modeling

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Burkholderia tropica as a Potential Microalgal Growth-Promoting Bacterium in the Biosorption of Mercury from Aqueous Solutions

  • Zarate, Ana;Florez, July;Angulo, Edgardo;Varela-Prieto, Lourdes;Infante, Cherlys;Barrios, Fredy;Barraza, Beatriz;Gallardo, D.I;Valdes, Jorge
    • Journal of Microbiology and Biotechnology
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    • v.27 no.6
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    • pp.1138-1149
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    • 2017
  • The use of microalgal biomass is an interesting technology for the removal of heavy metals from aqueous solutions owing to its high metal-binding capacity, but the interactions with bacteria as a strategy for the removal of toxic metals have been poorly studied. The goal of the current research was to investigate the potential of Burkholderia tropica co-immobilized with Chlorella sp. in polyurethane discs for the biosorption of Hg(II) from aqueous solutions and to evaluate the influence of different Hg(II) concentrations (0.041, 1.0, and 10 mg/l) and their exposure to different contact times corresponding to intervals of 1, 2, 4, 8, 16, and 32 h. As expected, microalgal bacterial biomass adhered and grew to form a biofilm on the support. The biosorption data followed pseudo-second-order kinetics, and the adsorption equilibrium was well described by either Langmuir or Freundlich adsorption isotherm, reaching equilibrium from 1 h. In both bacterial and microalgal immobilization systems in the co-immobilization of Chlorella sp. and B. tropica to different concentrations of Hg(II), the kinetics of biosorption of Hg(II) was significantly higher before 60 min of contact time. The highest percentage of biosorption of Hg(II) achieved in the co-immobilization system was 95% at pH 6.4, at 3.6 g of biosorbent, $30{\pm}1^{\circ}C$, and a mercury concentration of 1 mg/l before 60 min of contact time. This study showed that co-immobilization with B. tropica has synergistic effects on biosorption of Hg(II) ions and merits consideration in the design of future strategies for the removal of toxic metals.

Molecular Cloning and Characterization of a P38-Like Mitogen-Activated Protein Kinase from Echinococcus granulosus

  • Lu, Guodong;Li, Jing;Zhang, Chuanshan;Li, Liang;Bi, Xiaojuan;Li, Chaowang;Fan, Jinliang;Lu, Xiaomei;Vuitton, Dominique A.;Wen, Hao;Lin, Renyong
    • Parasites, Hosts and Diseases
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    • v.54 no.6
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    • pp.759-768
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    • 2016
  • Cystic echinococcosis (CE) treatment urgently requires a novel drug. The p38 mitogen-activated protein kinases (MAPKs) are a family of Ser/Thr protein kinases, but still have to be characterized in Echinococcus granulosus. We identified a 1,107 bp cDNA encoding a 368 amino acid MAPK protein (Egp38) in E. granulosus. Egp38 exhibits 2 distinguishing features of p38-like kinases: a highly conserved T-X-Y motif and an activation loop segment. Structural homology modeling indicated a conserved structure among Egp38, EmMPK2, and H. sapiens $p38{\alpha}$, implying a common binding mechanism for the ligand domain and downstream signal transduction processing similar to that described for $p38{\alpha}$. Egp38 and its phosphorylated form are expressed in the E. granulosus larval stages vesicle and protoscolices during intermediate host infection of an intermediate host. Treatment of in vitro cultivated protoscolices with the p38-MAPK inhibitor ML3403 effectively suppressed Egp38 activity and led to significant protoscolices death within 5 days. Treatment of in vitro-cultivated protoscolices with $TGF-{\beta}1$ effectively induced Egp38 phosphorylation. In summary, the MAPK, Egp38, was identified in E. granulosus, as an anti-CE drug target and participates in the interplay between the host and E. granulosus via human $TGF-{\beta}1$.

Current Status of Imaging Physics & Instrumentation In Nuclear Medicine (핵의학 영상 물리 및 기기의 최신 동향)

  • Kim, Hee-Joung
    • Nuclear Medicine and Molecular Imaging
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    • v.42 no.2
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    • pp.83-87
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    • 2008
  • Diagnostic and functional imaging device have been developed independently. The recognition that combining of these two devices can provide better diagnostic outcomes by fusing anatomical and functional images. The representative examples of combining devices would be PET/CT and SPECT/CT. Development and their applications of animal imaging and instrumentation have been very active, as new drug development with advanced imaging device has been increased. The development of advanced imaging device resulted in researching and developing for detector technology and imaging systems. It also contributed to develop a new software, reconstruction algorithm, correction methods for physical factors, image quantitation, computer simulation, kinetic modeling, dosimetry, and correction for motion artifacts. Recently, development of MRI and PET by combining them together was reported. True integration of MRI and PET has been making the progress and their results were reported. The recent status of imaging and instrumentation in nuclear medicine is reported in this paper.

Computational Chemistry Study of CO2 Fixation and Cyclic Carbonate Synthesis Using Various Catalysts (촉매를 이용한 이산화탄소 고정화 및 고리형 카보네이트 합성반응에 대한 계산화학적 해석)

  • An, Hye Young;Kim, Min-Kyung;Jeong, Hui Cheol;Eom, Ki Heon;Won, Yong Sun
    • Clean Technology
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    • v.22 no.1
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    • pp.35-44
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    • 2016
  • In this study, a computational chemistry methodology called as molecular modeling was been applied to explain several experiment results mechanistically. The reaction chosen for this study was to remove carbon dioxide, known as a primary greenhouse gas, by an epoxide via the carbon dioxide fixation to produce carbonates. This reaction inherently needs the use of catalysts because it has a significantly high activation barrier (55~59 kcal/mol). Among various types of catalysts, we studied in zeolitic imidazolate framework 90 (ZIF-90)/ionic liquid immobilized ZIF-90 (IL-ZIF-90), polystyrene-supported quaternized ammonium salt, KI/KI-glycine, and dimethylethanolamine (DMEA). First, probable reaction pathways were proposed based on calculated energetics by computational chemistry. The energetics was then used for the thermodynamic interpretation on the activity of catalysts. In the case of ZIF-90/IL-ZIF-90 and KI/KI-glycine, IL-ZIF-90 and KI-glycine showed better yields compared to their counterparts. The calculation proposed interesting results that it is not from the lowering of activation energy but from the unstable intermediates of ZIF-90 and KI-glycine. For DMEA, the calculated activation energy was ~42 kcal/mol, much lower than that of the non-catalytic reaction. A possible reaction pathway was located to confirm the interaction between −NH group from ammonium and oxygen from epoxide for polystyrene-supported quaternized ammonium salt.

Synthesis of Polyimides with Layered Structure from Diamines Containing Flexible Side Chains (유연한 곁가지를 가진 디아민으로부터 층상 구조의 폴리이미드 합성)

  • Han Seung San;Yi Mi Hye;Choi Kil-Yeong;Im Seung Soon;Kim Yong Seok
    • Polymer(Korea)
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    • v.30 no.1
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    • pp.56-63
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    • 2006
  • We have synthesized two types of diamine monomers containing various chain length to prepare polyimides with layered structure. By using these diamines, homo-polyimides and co-polyimides having hydrophobic and hydrophilic segment of flexible side chain were synthesized. The segregated layered structures were formed by repulsive force with main chain as the side chains reach a critical length because the rigid main chains are packed into layered structure with the flexible side chains occupying the space between layers. As a result, the gallery space of each homo-polyimide was increased at spacing of $32.7\~48{\AA}\;or\;7\~10.5{\AA}$ as the increased hydrophobic or hydrophilic side chain length through X-ray diffraction. The gallery space of co-polyimides was also showed similar phenomenon by repulsive force of side chains with different properties. We have also confirmed that gallery space and molar volume were significantly depended on length of flexible side chain via molecular modeling.

Application model research on visualizing anti-inflammation effects by using the virtual cell (가상세포를 활용한 항염증 효능 응용모델 연구)

  • Kim, Chul;Yea, Sang-Jun;Kim, Jin-Hyun;Kim, Sang-Kyun;Jang, Hyun-Chul;Kim, An-Na;Nam, Ky-Youb;Song, Mi-Young
    • Herbal Formula Science
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    • v.18 no.2
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    • pp.227-239
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    • 2010
  • Objective : The purpose of this study was to develop the simulator which can analyze the anti-inflammatory effects of herbs based on e-cell, or the virtual cell. Method : We have ensured the medical herbs and its active compounds by investigating the oriental medicine records and NBCI(Biomedicine database). Also we have developed the web-based search system for confirming database related to anti-inflammation. We have researched the cell signal pathway related with inflammatory response control and established the mathematical model of herb interaction on selected signal pathway in e-cell. Finally we have developed the prototype which can confirm the result of this model visibly. Results : We constructed the database of 62 cases of anti-inflammatory active compounds in 61 cases of medical herbs which have been known anti-inflammation effects in the paper, 16 cases of inflammatory factors, 10 cases of signal pathways related with inflammatory response and 6,834 cases of URL(Uniform Resource Locator) of referenced papers. And we embodied the web-based research system, which can research this database. User can search basic and detailed information of medical plants related with anti-inflammatory by using information system. And user can acquire information on an active compounds, a signal pathway and a link URL of related paper. Among investigated ten pathways, we selected NF-${\kappa}B$, which plays important role in activation of immune system, and we searched the mechanisms of actions of proteins which could be components of this pathway. We reduced total network into IKK-$I{\kappa}B$ - NF-${\kappa}B$, and completed mathematic modeling by using ordinary differential equations and response variables of $I{\kappa}B-NF-{\kappa}B$ signaling model network which is suggested by Baltimore Group. We designed OED(Ordinary Differential Equation) for response of IKK, $I{\kappa}B$, $NF-{\kappa}B$ in e-cell's cytoplasm and nucleus, and measured whether an active compound of medicinal plants which is inputted by an user would have a anti-inflammation effects in obedience to change in concentration over time. The proposed model was verified by using experimental results of the papers which are listed on NCBI.

Modeling Virtual Ecosystems that Consist of Artificial Organisms and Their Environment (인공생명체와 그들을 둘러싸는 환경으로 구성 되어지는 가상생태계 모델링)

  • Lee, Sang-Hee
    • Korean Journal of Agricultural and Forest Meteorology
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    • v.12 no.2
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    • pp.122-131
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    • 2010
  • This paper introduces the concept of a virtual ecosystem and reports the following three mathematical approaches that could be widely used to construct such an ecosystem, along with examples: (1) a molecular dynamics simulation approach for animal flocking behavior, (2) a stochastic lattice model approach for termite colony behavior, and (3) a rule-based cellular automata approach for biofilm growth. The ecosystem considered in this study consists of artificial organisms and their environment. Each organism in the ecosystem is an agent that interacts autonomously with the dynamic environment, including the other organisms within it. The three types of model were successful to account for each corresponding ecosystem. In order to accurately mimic a natural ecosystem, a virtual ecosystem needs to take many ecological variables into account. However, doing so is likely to introduce excess complexity and nonlinearity in the analysis of the virtual ecosystem's dynamics. Nonetheless, the development of a virtual ecosystem is important, because it can provide possible explanations for various phenomena such as environmental disturbances and disasters, and can also give insights into ecological functions from an individual to a community level from a synthetic viewpoint. As an example of how lower and higher levels in an ecosystem can be connected, this paper also briefly discusses the application of the second model to the simulation of a termite ecosystem and the influence of climate change on the termite ecosystem.

Systematic Target Screening Revealed That Tif302 Could Be an Off-Target of the Antifungal Terbinafine in Fission Yeast

  • Lee, Sol;Nam, Miyoung;Lee, Ah-Reum;Lee, Jaewoong;Woo, Jihye;Kang, Nam Sook;Balupuri, Anand;Lee, Minho;Kim, Seon-Young;Ro, Hyunju;Choi, Youn-Woong;Kim, Dong-Uk;Hoe, Kwang-Lae
    • Biomolecules & Therapeutics
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    • v.29 no.2
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    • pp.234-247
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    • 2021
  • We used a heterozygous gene deletion library of fission yeasts comprising all essential and non-essential genes for a microarray screening of target genes of the antifungal terbinafine, which inhibits ergosterol synthesis via the Erg1 enzyme. We identified 14 heterozygous strains corresponding to 10 non-essential [7 ribosomal-protein (RP) coding genes, spt7, spt20, and elp2] and 4 essential genes (tif302, rpl2501, rpl31, and erg1). Expectedly, their erg1 mRNA and protein levels had decreased compared to the control strain SP286. When we studied the action mechanism of the non-essential target genes using cognate haploid deletion strains, knockout of SAGA-subunit genes caused a down-regulation in erg1 transcription compared to the control strain ED668. However, knockout of RP genes conferred no susceptibility to ergosterol-targeting antifungals. Surprisingly, the RP genes participated in the erg1 transcription as components of repressor complexes as observed in a comparison analysis of the experimental ratio of erg1 mRNA. To understand the action mechanism of the interaction between the drug and the novel essential target genes, we performed isobologram assays with terbinafine and econazole (or cycloheximide). Terbinafine susceptibility of the tif302 heterozygous strain was attributed to both decreased erg1 mRNA levels and inhibition of translation. Moreover, Tif302 was required for efficacy of both terbinafine and cycloheximide. Based on a molecular modeling analysis, terbinafine could directly bind to Tif302 in yeasts, suggesting Tif302 as a potential off-target of terbinafine. In conclusion, this genome-wide screening system can be harnessed for the identification and characterization of target genes under any condition of interest.

Dysfunctional pancreatic cells differentiated from induced pluripotent stem cells with mitochondrial DNA mutations

  • So, Seongjun;Lee, Song;Lee, Yeonmi;Han, Jongsuk;Kang, Soonsuk;Choi, Jiwan;Kim, Bitnara;Kim, Deokhoon;Yoo, Hyun-Ju;Shim, In-Kyong;Oh, Ju-Yun;Lee, Yu-Na;Kim, Song-Cheol;Kang, Eunju
    • BMB Reports
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    • v.55 no.9
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    • pp.453-458
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    • 2022
  • Diabetes mellitus (DM) is a serious disease in which blood sugar levels rise abnormally because of failed insulin production or decreased insulin sensitivity. Although many studies are being conducted for the treatment or early diagnosis of DM, it is not fully understood how mitochondrial genome (mtDNA) abnormalities appear in patients with DM. Here, we induced iPSCs from fibroblasts, PBMCs, or pancreatic cells of three patients with type 2 DM (T2D) and three patients with non-diabetes counterpart. The mtDNA mutations were detected randomly without any tendency among tissues or patients. In T2D patients, 62% (21/34) of iPSC clones harbored multiple mtDNA mutations, of which 37% were homoplasmy at the 100% mutation level compared to only 8% in non-diabetes. We next selected iPSC clones that were a wild type or carried mutations and differentiated into pancreatic cells. Oxygen consumption rates were significantly lower in cells carrying mutant mtDNA. Additionally, the mutant cells exhibited decreased production of insulin and reduced secretion of insulin in response to glucose. Overall, the results suggest that screening mtDNA mutations in iPSCs from patients with T2D is an essential step before pancreatic cell differentiation for disease modeling or autologous cell therapy.

Aqueous Boron Adsorption on Carbonized Nanofibers Prepared from Electrospun Polyacrylonitrile(PAN) Mats (전기방사 후 탄소화된 폴리아크릴로니트릴(PAN) 나노섬유의 수용액 중 붕소 흡착)

  • Hong, So Hee;Han, Sun-Gie;Kim, Su Young;Won, Yong Sun
    • Clean Technology
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    • v.28 no.3
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    • pp.210-217
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    • 2022
  • Boron(B) is a rare resource used for various purposes such as glass, semiconductor materials, gunpowder, rocket fuel, etc. However, Korea depends entirely on imports for boron. Considering the global boron reserves and its current production rate, boron will be depleted on earth in 50 years. Thus, a process including proper adsorbent materials recovering boron from seawater is demanded. This research proposed carbonized nanofibers prepared from electrospun PAN(polyacrylonitrile) mats as promising materials to adsorb boron in aqueous solution. First, the mechanism of boron adsorption on carbonized nanofibers was investigated by DFT(density functional method)-based molecular modeling and the calculated energetics demonstrated that the boron chemisorption on the nitrogen-doped graphene surface by a two-step dehydration is possible with viable activation energies. Then, the electrospun PAN mats were stabilized in air and then carbonized in an argon atmosphere before being immersed in the boric acid aqueous solution. Analytically, SEM(scanning electron microscopy) and Raman measurements were employed to confirm whether the electrospinning and carbonization of PAN mats proceeded successfully. Then, XPS(X-ray photoelectron spectroscopy) peak analysis showed whether the intended nitrogen-doped carbon nanofiber surface was formed and boron was properly adsorbed on nanofibers. Those results demonstrated that the carbonized nanofibers prepared from electrospun PAN mats could be feasible adsorbents for boron recovery in seawater.