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Deverlopment of in silico drug resistance evaluation based on the target protein structures

Research Project

Project/Area Number 24790043
Research Category

Grant-in-Aid for Young Scientists (B)

Allocation TypeMulti-year Fund
Research Field Physical pharmacy
Research InstitutionOsaka University

Principal Investigator

Kawashita Norihito  大阪大学, 薬学研究科(研究院), 助教 (00423111)

Project Period (FY) 2012-04-01 – 2016-03-31
Project Status Completed (Fiscal Year 2015)
Budget Amount *help
¥3,640,000 (Direct Cost: ¥2,800,000、Indirect Cost: ¥840,000)
Fiscal Year 2014: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2013: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2012: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Keywordsウイルス / 感染症 / 薬剤耐性 / ドッキングシミュレーション / 配列解析 / HIV / インフルエンザ / 抗ウイルス薬 / ホモロジーモデリング
Outline of Final Research Achievements

Emergence of drug resistant virus in treatment of viral infections is an unavoidable problem and the evaluation of drug resistant is an important theme among that. We developed a new evaluation method for drug resistant virus with a docking study, using known crystal structure and the mutation information. We applied this method to atazanavir and oseltamivir for the purpose of extending the scope of this method. Evaluating resistance to atazanavir for 30 kinds HIV-1 protease, including wild type and 29 variants, it was possible to assess the strong atazanavir-resistant protease. Further, we also applied this method to the H1N1 subtype and B type neuraminidase, to each type including wild type, resistant variant and strong resistant variant, it was possible to evaluate the strong resistant variants of H1N1 subtype and B type neuraminidase.

Report

(5 results)
  • 2015 Annual Research Report   Final Research Report ( PDF )
  • 2014 Research-status Report
  • 2013 Research-status Report
  • 2012 Research-status Report
  • Research Products

    (6 results)

All 2015 2014 Other

All Presentation (4 results) (of which Int'l Joint Research: 1 results) Remarks (2 results)

  • [Presentation] Development of in Silico Drug Resistance Evaluation Systems for Anti-HIV Drugs Based on the Target Protein Structures2015

    • Author(s)
      Norihito Kawashita, Tomohiro Ueda, Yu-Shi Tian, Kousuke Okamoto, Tatsuya Takagi
    • Organizer
      28th International Conference on Antiviral Research
    • Place of Presentation
      the Parco dei Principi Hotel
    • Year and Date
      2015-05-11 – 2015-05-15
    • Related Report
      2014 Research-status Report
  • [Presentation] Deverlopment of in silico drug resistance evaluation to anti-HIV drugs based on the target protein structures.2015

    • Author(s)
      Norihito Kawashita, Tomohiro Ueda, Yu-Shi Tian, Kousuke Okamoto, Tatsuya Takagi
    • Organizer
      28th International Conference on Antiviral Research
    • Place of Presentation
      Rome, Italy
    • Year and Date
      2015-05-11
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research
  • [Presentation] ドッキングスタディを用いた薬剤耐性評価法の検証2014

    • Author(s)
      上田智弘
    • Organizer
      日本化学会情報化学部会主催 第二回若手の会
    • Place of Presentation
      日本化学会化学会館
    • Year and Date
      2014-11-29
    • Related Report
      2014 Research-status Report
  • [Presentation] ドッキングスタディとボルツマン分布を組み合わせた薬剤耐性変異評価法の開発2014

    • Author(s)
      上田 智弘, 川下 理日人, 岡本 晃典, 高木 達也
    • Organizer
      第37回情報化学討論会
    • Place of Presentation
      豊橋商工会議所
    • Year and Date
      2014-11-27 – 2014-11-28
    • Related Report
      2014 Research-status Report
  • [Remarks] 大阪大学大学院薬学研究科 情報・計量薬学分野

    • URL

      http://www.phs.osaka-u.ac.jp/homepage/b015/

    • Related Report
      2015 Annual Research Report
  • [Remarks] 情報・計量薬学分野の研究内容

    • URL

      http://www.phs.osaka-u.ac.jp/homepage/b015/phis1.html

    • Related Report
      2012 Research-status Report

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Published: 2013-05-31   Modified: 2019-07-29  

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