• Title/Summary/Keyword: Binding Modes

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3D-QSAR and Molecular Docking Studies on Benzotriazoles as Antiproliferative Agents and Histone Deacetylase Inhibitors

  • Li, Xiaolin;Fu, Jie;Shi, Wei;Luo, Yin;Zhang, Xiaowei;Zhu, Hailiang;Yu, Hongxia
    • Bulletin of the Korean Chemical Society
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    • v.34 no.8
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    • pp.2387-2393
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    • 2013
  • Benzotriazole is an important synthetic auxiliary for potential clinical applications. A series of benzotriazoles as potential antiproliferative agents by inhibiting histone deacetylase (HDAC) were recently reported. Three-dimensional quantitative structure-activity relationship (3D-QSAR), including comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA), were performed to elucidate the 3D structural features required for the antiproliferative activity. The results of both ligand-based CoMFA model ($q^2=0.647$, $r^2=0.968$, ${r^2}_{pred}=0.687$) and CoMSIA model ($q^2=0.685$, $r^2=0.928$, ${r^2}_{pred}=0.555$) demonstrated the highly statistical significance and good predictive ability. The results generated from CoMFA and CoMSIA provided important information about the structural characteristics influence inhibitory potency. In addition, docking analysis was applied to clarify the binding modes between the ligands and the receptor HDAC. The information obtained from this study could provide some instructions for the further development of potent antiproliferative agents and HDAC inhibitors.

Analysis of Particle Laden Flow and Erosion Rate Around Turbine Cascade (터빈 익렬 주위에서의 부유입자 유동 및 마모량 해석)

  • 김완식;조형희
    • Journal of the Korean Society of Propulsion Engineers
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    • v.2 no.2
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    • pp.14-23
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    • 1998
  • The present study investigates numerically particle laden flow through compressor cascade. In general, a lot of turbine engines are affected by various particles which are suspending in the atmosphere. Especially in the case of aircraft aviating in volcanic, industrial and desert region including many particles, each components of engine system are damaged severely. That damage modes are erosion of compressor binding and rotor path components, partial or total blockage of cooling passage and engine control system degradation.. Initial damages can not be serious but cumulation of damages influences on safety of aircraft control and economical maintenance cost of engine system can be increased. When dust, materials and volcanic particles in the atmosphere flow in the compressor, it is necessary to predict damaged and deposited region of compressor blades. To the various flow inlet angle, predictions of particles trajectory in compressor cascade by Lagrangian method are presented and impulses by impaction of particles at blade surface are calculated. By the definition of particle deposition efficiency, characteristics of particles impact are considered quantitatively. With these prediction and experimental data, erosion rates are predicted for two materials - ceramic, soft metal - on compressor blade surface. Improvements like coating of blade surface could be found, by above prediction.

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An Evaluation of the Private Security Industry Regulations in Queensland : A Critique (호주 민간시큐리티 산업의 비판적 고찰 : 퀸즐랜드주를 중심으로)

  • Kim, Dae-Woon;Jung, Yook-Sang
    • Korean Security Journal
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    • no.44
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    • pp.7-35
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    • 2015
  • The objective of this article is to inform and document the contemporary development of the private security industry in Queensland Australia, a premier holiday destination that provide entertainment for the larger region. The purpose of this review is to examine the comtemporary development of mandated licensing regimes regulating the industry, and the necessary reform agenda. The overall aim is threefold: first, to chart the main outcomes of the two-wave of reforms since the mid-'90s; second, to examine the effectiveness of changes in modes of regulation; and third, to identify the criteria that can be considered a best practice based on Button(2012) and Prenzler and Sarre's(2014) criteria. The survey of the Queensland regulatory regime has demonstrated that, despite the federal-guided reforms, there remain key areas where further initiatives remain pending, markedly case-by-case utilisation of more proactive strategies such as on-site alcohol/drug testing, psychological evaluations, and checks on close associates; lack of binding training arrangement for technical services providers; and targeted auditing of licensed premises and the vicinity of venues by the Office of Fair Trading, a licensing authority. The study has highlighted the need for more determined responses and active engagements in these priority areas. This study of the development of the licensing regimes in Queensland Australia provides useful insights for other jurisdictions including South Korea on how to better manage licensing system, including the measures required to assure an adequate level of professional competence in the industry. It should be noted that implementing a consistency in delivery mode and assessment in training was the strategic imperative for the Australian authority to intervene in the industry as part of stimulating police-private partnerships. Of particular note, competency elements have conventionally been given a low priority in South Korea, as exemplified through the lack of government-sponsored certificate; this is an area South Korean policymakers must assume an active role in implementing accredited scheme, via consulting transnational templates, including Australian qualifications framework.

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