• Title/Summary/Keyword: Molecular graph

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Molecular Characterization of Legionellosis Drug Target Candidate Enzyme Phosphoglucosamine Mutase from Legionella pneumophila (strain Paris): An In Silico Approach

  • Hasan, Md. Anayet;Mazumder, Md. Habibul Hasan;Khan, Md. Arif;Hossain, Mohammad Uzzal;Chowdhury, A.S.M. Homaun Kabir
    • Genomics & Informatics
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    • v.12 no.4
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    • pp.268-275
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    • 2014
  • The harshness of legionellosis differs from mild Pontiac fever to potentially fatal Legionnaire's disease. The increasing development of drug resistance against legionellosis has led to explore new novel drug targets. It has been found that phosphoglucosamine mutase, phosphomannomutase, and phosphoglyceromutase enzymes can be used as the most probable therapeutic drug targets through extensive data mining. Phosphoglucosamine mutase is involved in amino sugar and nucleotide sugar metabolism. The purpose of this study was to predict the potential target of that specific drug. For this, the 3D structure of phosphoglucosamine mutase of Legionella pneumophila (strain Paris) was determined by means of homology modeling through Phyre2 and refined by ModRefiner. Then, the designed model was evaluated with a structure validation program, for instance, PROCHECK, ERRAT, Verify3D, and QMEAN, for further structural analysis. Secondary structural features were determined through self-optimized prediction method with alignment (SOPMA) and interacting networks by STRING. Consequently, we performed molecular docking studies. The analytical result of PROCHECK showed that 95.0% of the residues are in the most favored region, 4.50% are in the additional allowed region and 0.50% are in the generously allowed region of the Ramachandran plot. Verify3D graph value indicates a score of 0.71 and 89.791, 1.11 for ERRAT and QMEAN respectively. Arg419, Thr414, Ser412, and Thr9 were found to dock the substrate for the most favorable binding of S-mercaptocysteine. However, these findings from this current study will pave the way for further extensive investigation of this enzyme in wet lab experiments and in that way assist drug design against legionellosis.

Analysis of a Large-scale Protein Structural Interactome: Ageing Protein structures and the most important protein domain

  • Bolser, Dan;Dafas, Panos;Harrington, Richard;Schroeder, Michael;Park, Jong
    • Proceedings of the Korean Society for Bioinformatics Conference
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    • 2003.10a
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    • pp.26-51
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    • 2003
  • Large scale protein interaction maps provide a new, global perspective with which to analyse protein function. PSIMAP, the Protein Structural Interactome Map, is a database of all the structurally observed interactions between superfamilies of protein domains with known three-dimensional structure in thePDB. PSIMAP incorporates both functional and evolutionary information into a single network. It makes it possible to age protein domains in terms of taxonomic diversity, interaction and function. One consequence of it is to predict the most important protein domain structure in evolution. We present a global analysis of PSIMAP using several distinct network measures relating to centrality, interactivity, fault-tolerance, and taxonomic diversity. We found the following results: ${\bullet}$ Centrality: we show that the center and barycenter of PSIMAP do not coincide, and that the superfamilies forming the barycenter relate to very general functions, while those constituting the center relate to enzymatic activity. ${\bullet}$ Interactivity: we identify the P-loop and immunoglobulin superfamilies as the most highly interactive. We successfully use connectivity and cluster index, which characterise the connectivity of a superfamily's neighbourhood, to discover superfamilies of complex I and II. This is particularly significant as the structure of complex I is not yet solved. ${\bullet}$ Taxonomic diversity: we found that highly interactive superfamilies are in general taxonomically very diverse and are thus amongst the oldest. This led to the prediction of the oldest and most important protein domain in evolution of lift. ${\bullet}$ Fault-tolerance: we found that the network is very robust as for the majority of superfamilies removal from the network will not break up the network. Overall, we can single out the P-loop containing nucleotide triphosphate hydrolases superfamily as it is the most highly connected and has the highest taxonomic diversity. In addition, this superfamily has the highest interaction rank, is the barycenter of the network (it has the shortest average path to every other superfamily in the network), and is an articulation vertex, whose removal will disconnect the network. More generally, we conclude that the graph-theoretic and taxonomic analysis of PSIMAP is an important step towards the understanding of protein function and could be an important tool for tracing the evolution of life at the molecular level.

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Effects of Oxidation Process on Thermal Properties of Petroleum-based Isotropic Pitch (산화 공정이 석유계 등방성 피치의 열거동 특성에 미치는 영향)

  • Lee, Namji;Seo, Sang Wan;Kwak, Cheol Hwan;Kim, Min Il;Im, Ji Sun
    • Applied Chemistry for Engineering
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    • v.31 no.1
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    • pp.36-42
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    • 2020
  • In order to investigate the effect of the oxidation process on thermal properties of the pitch, the oxidized pitch was prepared by changing the oxidation temperature. Thermal properties of the pitch were analyzed using thermogravimetric analysis (TGA), and it divided into three sections as A (25~100 ℃), B (250~550 ℃) and C (550~800 ℃) by derivative thermogravimetry (DTG) graph behavior. In the A section, the was reduced because the moisture contained in the pitch was removed. In the B section, as the oxidation temperature increased, the thermal stability of the pitch is improved. Because the degree of aromaticity and molecular weight of the pitch increased with increasing oxidation temperature. In contrast, the results of the C section were shown opposite of B section. Because the introduced C-OH, C-O-C, and C=O bonds were decomposed, and the resulting oxygen compounds induced the combustion reaction of the pitch.

Study on Synthesis and Electromagnetic Properties of Ni- Zn Ferrite Sintered at Low Temperature (저온 소결용 Ni-ZN계 페라이트의 합성 및 전자기적 특성 연구)

  • Kim, Chul-Won;Koh, Jae-Gui
    • Korean Journal of Materials Research
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    • v.12 no.8
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    • pp.600-607
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    • 2002
  • The Ni-Zn synthetic ferrite were acquired from thermally decomposing the metal nitrates Fe(NO$_3$)$_3$.$9H_2$O, Zn($NO_3$)$_2$.$6H_2$O, Ni($NO_3$)$_2$. $6H_2$O, and Cu($NO_3$)$_2$. $3H_2$O at $150^{\circ}C$ for 24 hours and was calcined at $500^{\circ}C$. Each of those was pulverized for 3, 6, 9, and 12 hours in a steel ball mill and was sintered between $700^{\circ}C$ and $1,000^{\circ}C$ for 1 hour, and then their microstructures and electromagnetic properties were examined. We could make the initial specimens chemically bonded in liquid at the temperature as low as $150^{\circ}C$, by using the melting points less than $200^{\circ}C$ of the metal nitrates instead of the mechanical ball milling, then narrowed a distance between the particles into a molecular level, and thus lowed sintering temperature by at least $200^{\circ}C$ to$ 300^{\circ}C$. Their initial permeability was 50 to 400 and their saturation magnetic induction density and coercive force 2,400 G and 0.3 Oe to 0.5 Oe each, which were similar to those of Ni- Zn ferrite synthesized in the conventional process. In the graph of initial permeability vs frequencies, we could observe a $180^{\circ}C$rotation of the magnetic domain, which appears in a broad band of microwave near the resonance frequency.

Evaluation of KRAS Gene Mutations in Metastatic Colorectal Cancer Patients in Kermanshah Province

  • Amirifard, Nasrin;Sadeghi, Edris;Farshchian, Negin;Haghparast, Abbas;Choubsaz, Mansour
    • Asian Pacific Journal of Cancer Prevention
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    • v.17 no.7
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    • pp.3085-3088
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    • 2016
  • Background: Worldwide, colorectal cancer (CRC) is reported to be the fourth most common cancer in men and the third most common in women. KRAS is a proto-oncogene located on the short arm of chromosome 12. The aim of this study was to evaluate the KRAS oncogene and its relationship it with clinicopathologic features in 33 Kurdish patients. Materials and Methods: Metastatic CRC between 2012 and 2016 that came to Imam Reza hospital, Kermanshah province, Iran, were analysed for KRAS mutations using allele specific PCR primers and pyrosequencing. Correlations between variables was analyzed in PASW SPSS and overall survival curves were plotted in Graph Pad prism 5. Results: The mean age for them at diagnosis was $51.5{\pm}12.6$ years (range, 22-76 years). Among the 33 patients that were sequenced, 12 samples in the KRAS gene had a nucleotide change, 11 in codon 12 and 1 in codon 13.There was no significant relationship between the mutation and clinical and pathological aspects of the disease. Conclusions: Knowledge of the KRAS status can help in decision-making to treat metastatic colorectal cancer patients more efficiently and increase survival. However, many Kurdish people due to economic problems are not able to do this valuable genetic test. In addition, we need more careful research of KRAS oncogene at the molecular level in young populations with more patients.

A Study of Synthesis of NiCuZn-Ferrite Sintering in Low Temperature by Metal Nitrates and its Electromagnetic Property

  • Kim, Chul Won;Koh, Jae Gui
    • Journal of Magnetics
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    • v.7 no.2
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    • pp.29-39
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    • 2002
  • The initial NiCuZn synthetic ferrite were acquired from thermally decomposing the metal nitrates $Fe(NO_3)_39H_2O, Zn(NO_3)_26H_2O, Ni(NO_3)_26H_2O, and Cu(NO_3)_23H_2O$ at $150^circ{C}$ for 24 hours, and then we calcined the synthetic powder at $500^circ{C}$, pulverized each of those for 3, 6, 9, 12, and 15 hours in a steel ball mill, sintered each at $700^circ{C}$ to $1,000^circ{C}$ for 1 hour, and thus studied their microstructures and electromagnetic properties. We could make the initial specimens chemically bonded in liquidity at a low-temperature $150^circ{C}$, by using the low melting points less than $200^circ{C}$ of the metal nitrates instead of the mechanical ball-mill pulverization, then narrow a distance between the particles into a molecular one, and thus lower the reaction point of sintering by at least $200^circ{C}$ to $300^circ{C}$. Their initial permeability was 50 to 400 and their maximum magnetic induction density and coercive force, 2,400 G and 0.3 Oe to 0.5 Oe respectively, which was similar to those of NiZnCu ferrite synthesized in the conventional process. In the graph of initial permeability by frequencies, a $180^circ{C}$ rotation of the magnetic domains which appears in a broad band of micro-wave before and after the resonance frequency, could be perceived.

Boosted DNA Computing for Evolutionary Graphical Structure Learning (진화하는 그래프 구조 학습을 위한 부스티드 DNA 컴퓨팅)

  • Seok Ho-Sik;Zhang Byoung-Tak
    • Proceedings of the Korean Information Science Society Conference
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    • 2005.07b
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    • pp.265-267
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    • 2005
  • DNA 컴퓨팅은 분자 수준(molecular level)에서 연산을 수행한다. 따라서 일반적인 실리콘 기반의 컴퓨터에서와는 달리, 순차적인 연산 제어를 보장하기 어렵다는 특징이 있다. 그러나 DNA 컴퓨팅은 화학반응에 기초한 연산이기 때문에, 실험자가 의도한 연산을 많은 수의 분자에 동시에 적용할 수 있으므로 실리콘 기반의 컴퓨터와는 비교할 수 없는 병렬 연산을 구현할 수 있다. 병렬 연산을 구현하고자 할 때, 일반적으로 연산에 사용하는 모든 DNA 분자들을 대상으로 연산을 구현할 수도 있다. 그러나 전체가 아닌 일부의 분자들을 상대로 연산을 수행하는 것 역시 가능하며 이 때 자연스러운 방법으로 사용할 수 있는 방법이 배깅(Bagging)이나 부스팅(Boosting)과 같은 앙상블(ensemble) 계열의 학습 방법이다. 일반적인 부스팅과 달리 가중치를 부여하는 것이 아니라 특정 학습자(learner)를 나타내는 분자들을 증폭한다면 가중치를 분자의 양으로 표현하는 것이 가능하므로 분자 수준에서 앙상블 계열의 학습을 구현하는 것이 가능하다. 본 논문에서는 앙상블 계열의 학습 방법 중 특히 부스팅의 효과를 DNA 컴퓨팅에 응용하고자 할 때, 어떤 방법이 가능하며, 표현 과정에서 고려해야 할 사항은 어떠한 것들이 있는지 고려하고자 한다. 본 논문에서는 규모를 사전에 한정할 수 없는 진화 가능한 그래프 구조(evolutionary graph structure)를 학습할 수 있는 방법을 찾아보고자 한다. 진화 가능한 그래프 구조는 기존의 DNA 컴퓨팅 방법으로는 학습할 수 없는 문제이다. 그러나 조합 가능한 수를 사전에 정의할 수 없기 때문에 분자의 수에 상관없이 동일한 연산 시간에 문제를 해결할 수 있는 DNA 컴퓨팅의 장정을 가장 잘 발휘할 수 있는 문제이기도 하다.개별 태스크의 특성에 따른 성능 조절과 태스크의 변화에 따른 빠른 반응을 자랑으로 한다. 본 논문에선 TIB 알고리즘을 리눅스 커널에 구현하여 성능을 평가하였고 그 결과 리눅스에서 사용되는 기존 인터벌 기반의 알고리즘들에 비해 좋은 전력 절감 효과를 얻을 수 있었다.과는 한식 외식업체들이 고객들의 재구매 의도를 높이기 위해서는 한식 외식업체의 서비스요인, 식음료요인, 이벤트 요인 등을 강화함으로써 전반적인 종사원 서비스 품질과 식음료품질을 높이는 전략을 취해야 한다는 것을 시사해주고 있다. 본 연구는 대구 경북소재 한식 외식업체만을 대상으로 하여 연구를 실시하여 연구의 일반화와 한식 외식업체를 이용하는 이용 고객들이 한식 외식업체를 재방문하는 재구매 의도가 발생하는데 있어 발생하는 과정을 설명하는 종단적 연구를 실시하지 못한 한계점을 가지고 있다.아직 산업 디자인이 품질경쟁력에 크게 영향을 미치는 성숙단계에 이르지 못하였음을 의미한다. (2) 제품 디자인에게 영향을 끼치는 유의적인 변수는 연구개발력, 연구개발투자 수준, 혁신활동 수준(5S, TPM, 6Sigma 운동, QC 등)이며, 제품 디자인은 우선 품질경쟁력을 높여 간접적으로 고객만족과 고객 충성을 유발하는 것으로 추정되었다. 상기의 분석결과로부터, 본 연구는 다음과 같은 정책적 함의를 도출하였다. 첫째, 신상품 개발과 혁신을 위한 포괄적인 연구개발 프로젝트를 품질 경쟁력의 주요 결정요인(제품의 기본성능, 신뢰성, 수명(내구성) 및 제품 디자인)과 연계하여 추진해야 할 것이다. 둘째, 기업은 디자인 경영 마인드 제고와 디자인 전문인력 양성을, 대학은 디자인 현장 업무를 통하여 창의력 증진과 기획 및 마케팅 능력 교육을, 정부는 디자인 기술개발 및 디자인 교육지원의 강화를 통하여 각각 디자인 경쟁력$\righta

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The Modulation of Radiosensitivity by Combined Treatment of Selective COX-2 Inhibitor, NS 398 and EGF Receptor Blocker AG 1478 in HeLa Cell Line (선택적 COX-2 억제제 NS 398과 EGF 수용체 차단제 AG 1478의 복합투여가 HeLa 세포주의 방사선 감수성에 미치는 영향)

  • Youn Seon Min;Oh Young Kee;Kim Joo Heon;Park Mi Ja;Seong In Ock;Kang Kimun;Chai Gyuyong
    • Radiation Oncology Journal
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    • v.23 no.1
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    • pp.51-60
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    • 2005
  • Purpose : Selective inhibition of multiple molecular targets may improve the antitumor activity of radiation. Two specific inhibitors of selective cyclooxygenase-2 (COX-2) and epidermal growth factor receptor (EGFR) were combined with radiation on the HeLa cell line. To investigate cooperative mechanism with selective COX-2 inhibitor and EGFR blocker, in vitro experiments were done. Materials and Methods : Antitumor effect was obtained by growth inhibition and apoptosis analysis by annexin V-Flous method. Radiation modulation effects were determined by the clonogenic cell survival assay. Surviving fractions at 2 Gy ($SF_2$) and dose enhancement ratio at a surviving fraction of 0.25 were evaluated. To investigate the mechanism of the modulation of radiosensitivity, the cell cycle analyses were done by flow cytometry. The bcl-2 and bax expressions were analyzed by western blot. Results : A cooperative effect were observed on the apoptosis of the HeLa ceil line when combination of the two drugs, AG 1478 and NS 398 with radiation at the lowest doses, apoptosis of $22.70\%$ compare with combination of the one drug with radiation, apoptosis of $8.49\%$. In cell cycle analysis, accumulation of cell on $G_0/G_l$ phase and decrement of S phase fraction was observed from 24 hours to 72 hours after treatment with radiation, AG 1478 and NS 398. The combination of NS 398 and AG 1478 enhanced radiosensitivity on a concentration-dependent manner in HeLa cells with dose enhancement ratios of 3.00 and $SF_2$ of 0.12 but the combination of one drug with radiation was not enhanced radlosensitivity with dose enhancement ratios of 1.12 and SF2 of 0.68 (p=0.005). The expression levels of bcl-2 and bax were reduced when combined with AG 1478 and NS 398. Conclusion : Our results indicate that the selective COX-2 inhibitor and EGFR blocker combined with radiation have potential additive or cooperative effects on radiation treatment and may act through various mechanisms including direct inhibition of tumor cell proliferation, suppression of tumor cell cycle progression and inhibition of anti-apoptotic proteins.