• Title/Summary/Keyword: Docking evaluation

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Service Life Prediction of Marine Rubber Fender

  • Woo, Chang-Su;Park, Hyun-Sung;Sung, Il-Kyung;Yun, Soon-Hwan;Lee, Jae-Moon
    • Elastomers and Composites
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    • v.54 no.1
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    • pp.70-76
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    • 2019
  • The function and purpose of the marine rubber fender, to prevent the damage of the ship and the mooring while the ship is being attached to the pier. However, maintenance of the fender after installation is not enough, because it is generally handled as an attachment facility. Estimation the life of a marine rubber fender is important in the maintenance of a port. When manufacturers design and produce marine rubber fenders, they do so according to various conditions such as the reaction force acting on the hull and docking vessel and deformation after absorbing the kinetic energy of the ship. In this study, a method for predicting and evaluating service life from the product design and development stage was established, in order to evaluate the durability of the marine rubber fenders. The SSp-300H and HSP-300H models were used to predict the service life. The method developed in this study, is expected to predict the service life of the marine rubber fender accurately and in a comparatively shorter time, thereby contributing to the evaluation standard and quality stability of the product.

Structure-Based Virtual Screening and Biological Evaluation of Non-Azole Antifungal Agent

  • Lee, Joo-Youn;Nam, Ky-Youb;Min, Yong-Ki;Park, Chan-Koo;Lee, Hyun-Gul;Kim, Bum-Tae;No, Kyoung-Tai
    • Proceedings of the Korean Society for Bioinformatics Conference
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    • 2005.09a
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    • pp.139-143
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    • 2005
  • Cytochrome P450 14${\alpha}$-sterol demethylase enzyme (CYP51) is the target a of azole type antifungals. The azole blocks the ergosterol synthesis and thereby inhibits fungal growth. A three-dimensional (3D) homology model of CYP51 from Candida albicans was constructed based on the X-ray crystal structure of CYP51 from Mycobacterium tuberculosis. Using this model, the binding modes for the substrate (24-methylene-24, 25-dihydrolanosterol) and the known inhibitors (fluconazole, voriconazole, oxiconazole, miconazole) were predicted from docking. Virtual screening was performed employing Structure Based Focusing (SBF). In this procedure, the pharmacophore models for database search were generated from the protein-ligands interactions each other. The initial structure-based virtual screening selected 15 compounds from a commercial available 3D database of approximately 50,000 molecule library, Being evaluated by a cell-based assay, 5 compounds were further identified as the potent inhibitors of Candida albicans CYP51 (CACYP51) with low minimal inhibitory concentration (MIC) range. BMD-09-01${\sim}$BMD-09-04 MIC range was 0.5 ${\mu}$g/ml and BMD-09-05 was 1 ${\mu}$g/ml. These new inhibitors provide a basis for some non-azole antifungal rational design of new, and more efficacious antifungal agents.

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Characterization of Wild-Type and Mutated RET Proto-Oncogene Associated with Familial Medullary Thyroid Cancer

  • Masbi, Mohammad Hosein;Mohammadiasl, Javad;Galehdari, Hamid;Ahmadzadeh, Ahmad;Tabatabaiefar, Mohammad Amin;Golchin, Neda;Haghpanah, Vahid;Rahim, Fakher
    • Asian Pacific Journal of Cancer Prevention
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    • v.15 no.5
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    • pp.2027-2033
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    • 2014
  • Background: We aimed to assess RET proto-oncogene polymorphisms in three different Iranian families with medullary thyroid cancer (MTC), and performed molecular dynamics simulations and free energy stability analysis of these mutations. Materials and Methods: This study consisted of 48 patients and their first-degree relatives with MTC confirmed by pathologic diagnosis and surgery. We performed molecular dynamics simulations and free energy stability analysis of mutations, and docking evaluation of known RET proto-oncogene inhibitors, including ZD-6474 and ponatinib, with wild-type and mutant forms. Results: The first family consisted of 27 people from four generations, in which nine had the C.G2901A (P.C634Y) mutation; the second family consisted of six people, of whom three had the C.G2901T (P.C634F) mutation, and the third family, who included 12 individuals from three generations, three having the C.G2251A (P.G691S) mutation. The automated 3D structure of RET protein was predicted using I-TASSER, and validated by various protein model verification programs that showed more than 96.3% of the residues in favored and allowed regions. The predicted instability indices of the mutated structures were greater than 40, which reveals that mutated RET protein is less thermo-stable compared to the wild-type form (35.4). Conclusions: Simultaneous study of the cancer mutations using both in silico and medical genetic procedures, as well as onco-protein inhibitor binding considering mutation-induced drug resistance, may help in better overcoming chemotherapy resistance and designing innovative drugs.

Evaluation of the gastroprotective effects of 20 (S)-ginsenoside Rg3 on gastric ulcer models in mice

  • Zhang, Kai;Liu, Ying;Wang, Cuizhu;Li, Jiannan;Xiong, Lingxin;Wang, Zhenzhou;Liu, Jinping;Li, Pingya
    • Journal of Ginseng Research
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    • v.43 no.4
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    • pp.550-561
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    • 2019
  • Background: Gastric ulcer (GU) is a common gastrointestinal disease that can be induced by many factors. Finding an effective treatment method that contains fewer side effects is important. 20 (S)-ginsenoside Rg3 is a kind of protopanaxadiol and has shown superior antiinflammatory and antioxidant effects in many studies, especially cancer studies. In this study, we examined the treatment efficacy of 20 (S)-ginsenoside Rg3 on GU. Methods: Three kinds of GU models, including an alcohol GU model, a pylorus-ligated GU model, and an acetic acid GU model, were used. Mouse endothelin-1 (ET-1) and nitric oxide (NO) levels in blood and epidermal growth factor (EGF), superoxide dismutase, and NO levels in gastric mucosa were evaluated. Hematoxylin and eosin staining of gastric mucosa and immunohistochemical staining of ET-1, inducible nitric oxide synthase (NOS2), and epidermal growth factor receptors were studied. Ulcer index (UI) scores and UI ratios were also analyzed to demonstrate the GU conditions in different groups. Furthermore, Glide XP from $Schr{\ddot{o}}dinger$ was used for molecular docking to clarify the interactions between 20 (S)-ginsenoside Rg3 and EGF and NOS2. Results: 20 (S)-ginsenoside Rg3 significantly decreased the UI scores and UI ratios in all the three GU models, and it demonstrated antiulcer effects by decreasing the ET-1 and NOS2 levels and increasing the NO, superoxide dismutase, EGF, and epidermal growth factor receptor levels. In addition, high-dose 20 (S)-ginsenoside Rg3 showed satisfactory gastric mucosa protection effects. Conclusion: 20 (S)-ginsenoside Rg3 can inhibit the formation of GU and may be a potential therapeutic agent for GU.

A Study on the Determination of Minimum Welding Condition Based on Structural Strength under Launching for Tandem Blocks (선체 블록 진수 시 필요한 최소 용접 구조 강도 평가에 관한 연구)

  • Myung-Su Yi;Joo-Shin Park
    • Journal of the Korean Society of Marine Environment & Safety
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    • v.28 no.7
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    • pp.1267-1273
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    • 2022
  • Although the Korea shipbuilding industry has recently been receiving most of the orders for ships in the world, production processes are being disrupted due to a shortage of manpower at the production site. This is because the workers quit the shipyard as both work and wages were reduced due to the long slump in the shipbuilding industry. The main reason for the increase in orders was the large-scale orders for Qatar LNG carriers, and the situation in which the technical specifications required for ships are becoming more complex is also working to an advantage. Because the contract delivery time is of utmost importance for ships, the dock launch plan is the most important management item among the shipyard's major processes. The structure to be built in the dock may be a hull that has left the design work or a finished vessel, and in some cases, it is often at the level of some blocks of the hull. When launching, the hull is affected by the hogging or sagging moment due to the fluid force, and securing the safety of the structural strength of the block connection is of utmost importance. In a normal process, the connecting member launches after welding has been completed, but in actual shipbuilders, quick decision-making is needed on the conditions for securing structural safety to comply with the docking schedule. In this study, a detailed analysis method and applicability using a bending stress evaluation method and finite element analysis modelling were analyzed to rationally judge the above-mentioned problems from an engineering point of view. The main contents mentioned in the thesis can be used as good examples when conducting similar structural strength evaluations in the future.