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Molecular design and enzyme inhibition mode using software supported by computer for antitumor active flavin derivatives

Research Project

Project/Area Number 20590102
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeSingle-year Grants
Section一般
Research Field Drug development chemistry
Research InstitutionOkayama University

Principal Investigator

NAGAMATSU Tomohisa  Okayama University, 大学院・医歯薬学総合研究科, 准教授 (40155966)

Co-Investigator(Kenkyū-buntansha) OTSUKA Masato  岡山大学, 自然生命科学研究支援センター, 准教授 (30243489)
AJAYA Shretha R.  岡山大学, 大学院・医歯薬学総合研究科, 博士後期課程学生
SHINDO Takashi  岡山大学, 大学院・医歯薬学総合研究科, 博士後期課程学生
IKEUCHI Momoe  岡山大学, 大学院・医歯薬学総合研究科, 博士後期課程学生
ASHIDA Noriyuki  ヤマサ醤油, 薬品化学研究室, 室長
Project Period (FY) 2008 – 2010
Project Status Completed (Fiscal Year 2010)
Budget Amount *help
¥4,030,000 (Direct Cost: ¥3,100,000、Indirect Cost: ¥930,000)
Fiscal Year 2010: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2009: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2008: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
Keywordsフラビン / デアザフラビン / ステロイド / 抗腫瘍 / 酵素阻害 / オートドッキング / 構造活性相関 / インシリコ / イン・シリコ
Research Abstract

The present study is the research for the purpose of the development of new antineoplastic drugs, which obstruct the tyrosine kinase of the enzyme concerned with the cell proliferation function adjustment and inhibit the tumor cell multiplication. We built the virtual screening system depended on the antitumor activities and docking data into the enzyme of deazaflavin analogs. The high, new and efficient search system, which can synthesize and evaluate the significant compounds designed as antitumor active compounds based on the virtual screening system, was constructed in this study.

Report

(4 results)
  • 2010 Annual Research Report   Final Research Report ( PDF )
  • 2009 Annual Research Report
  • 2008 Annual Research Report
  • Research Products

    (20 results)

All 2011 2010 2009 2008

All Journal Article (6 results) (of which Peer Reviewed: 6 results) Presentation (14 results)

  • [Journal Article] Antitumor studies. Part 2 : Structure-activity relationship study for flavin analogs including investigations on their in vitro antitumor assay and docking simulation into protein tyrosine kinase2008

    • Author(s)
      Hamed I.Ali, Keiichiro Tomota, Eiichi Akaho, Munetaka Kunishima, Y.Kawashima, Takehiro Yamagishi, Hisao Ikeya, Tomohisa Nagamatsu
    • Journal Title

      Eur.J.Med.Chem. Vol.43

      Pages: 1376-1389

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Antitumor studies. Part 4 : Design, synthesis, antitumor activity, and molecular docking study of novel 2-substituted 2-deoxoflavin-5-oxides, 2-deoxoalloxazine-5-oxides, and their 5-deaza analogs2008

    • Author(s)
      Hamed I.Ali, Noriyuki Ashida, Tomohisa Nagamatsu
    • Journal Title

      Bioorg.& Med.Chem. Vol.16

      Pages: 922-940

    • NAID

      120002307078

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Antitumor studies. Part 5: Synthesis, antitumor activity, and molecular docking study of 5-(monosubstituted amino)-2-deoxo-2-phenyl-5-deazaflavins2008

    • Author(s)
      Ajaya R.Shrestha, Hamed I.Ali, Noriyuki Ashida, Tomohisa Nagamatsu
    • Journal Title

      Bioorg.& Med.Chem. Vol.16

      Pages: 9161-9170

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Synthesis, biological active molecular design, and molecular docking study of novel deazaflavin-cholestane hybrid compounds52008

    • Author(s)
      Ajaya R.Shrestha, Takashi Shindo, Noriyuki Ashida, Tomohisa Nagamatsu
    • Journal Title

      Bioorg.& Med.Chem. Vol.16

      Pages: 8685-8696

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Antitumor Studies. Part 2 : Structure-Activity Relationship Study for Flavin Analogs Including Investigation on Their In Vitro Antitumor Assay and Docking Simulation into Protein Tyrosine Kinase.2008

    • Author(s)
      H. I. Ali, K, Tomita, E. Akaho, M. Kunishima, Y. Kawashima, T. Yamagishi, H. Ikeya, T. Nagamatsu
    • Journal Title

      Eur. J. Med. Chem. 43

      Pages: 1376-1389

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Antitumor Studies. Part 5 : Synthesis, Antitumor Activity, and Molecular Docking Study of 5-(Monosubstituted amino)-2-deoxo-2-phenyl-5-deazaflavins.2008

    • Author(s)
      A. R. Shrestha, H. I. Ali, N. Ashida, T. Nagamatsu
    • Journal Title

      Bioorg. & Med. Chem. 16

      Pages: 9161-9171

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Presentation] 9-Aza-5-deazaflavin類の合成とそれらのoxazolo[4,5-b][1,8]naphthyridine類への環変換反応2011

    • Author(s)
      森木昌子、加藤裕典, 永松朝文
    • Organizer
      日本薬学会第131年会
    • Place of Presentation
      ツインメッセ静岡、静岡県立大学
    • Year and Date
      2011-03-31
    • Related Report
      2010 Final Research Report
  • [Presentation] 9-Aza-5-deazaflavin類の合成とそれらのoxazolo[4,5-b][1,8]naphthyridine類への環変換反応2011

    • Author(s)
      森木昌子、加藤裕典, 永松朝文(代表)
    • Organizer
      日本薬学会第131年会
    • Place of Presentation
      ツインメッセ静岡
    • Year and Date
      2011-03-28
    • Related Report
      2010 Annual Research Report
  • [Presentation] Structure-activity Relationships and Docking Simulation into Protein Tyrosine Kinase for Flavin and Their Analogs as a New Class of Antitumor Agents2010

    • Author(s)
      Tomohisa Nagamatsu
    • Organizer
      BIT Life Sciences'3rd Annual Protein and Peptide Conference (PepCon-2010)
    • Place of Presentation
      Beijing International Convention Center
    • Related Report
      2010 Final Research Report
  • [Presentation] 抗腫瘍治療薬開発指向フラビン類縁化合物の合成と高効率酵素阻害活性試験2009

    • Author(s)
      永松朝文
    • Organizer
      第3回医薬品原料国際展研究成果発表フォーラム
    • Place of Presentation
      東京ビッグサイト
    • Year and Date
      2009-07-01
    • Related Report
      2010 Final Research Report
  • [Presentation] Synthesis, Biological Active Molecular Design, and Molecular Docking Study of Deazaflavin-Cholestane Hybrid Compounds2009

    • Author(s)
      Tomohisa Nagamatsu, Ajaya R.Shrestha, Takashi Shindo
    • Organizer
      Tenth Teterahydron Symposium, Challenges in Organic and Bioorganic Chemistry
    • Place of Presentation
      Paris, France
    • Related Report
      2010 Final Research Report
  • [Presentation] Synthesis, Biological Active Molecular Design, and Molecular Docking Study of Deazaflavin-Cholestane Hybrid Compounds2009

    • Author(s)
      Tomohisa Nagamatsu, Ajaya R.Shrestha, Takashi Shindo
    • Organizer
      Tenth Tetrahydron Symposium, Challenge in Organic and Bioorganic Chemistry
    • Place of Presentation
      フランス国, パリ
    • Related Report
      2009 Annual Research Report
  • [Presentation] 抗腫瘍治療薬開発指向フラビン類縁化合物の合成と高効率酵素阻害活性試験2009

    • Author(s)
      永松朝文
    • Organizer
      第3回医薬品原料国際展 研究成果発表フォーラム
    • Place of Presentation
      東京, 東京ビッグサイト
    • Related Report
      2009 Annual Research Report
  • [Presentation] Synthesis, activity and molecular docking study of 2-deoxo-2-phenyl-5-substituted-5-deazaflavins as potent antitumor agents2008

    • Author(s)
      Ajaya R.Shrestha, Hamed I.Ali, Ashida Noriyuki, Tomohisa Nagamatsu
    • Organizer
      第38回複素環化学討論会
    • Place of Presentation
      広島県民文化センターふくやま
    • Year and Date
      2008-11-23
    • Related Report
      2010 Final Research Report
  • [Presentation] 抗癌研究第4報新規2-デオキソフラビン-5-オキシド類とその5-デアザ類縁化合物の合成,抗腫瘍活性,及びPTKへの分子ドッキング研究2008

    • Author(s)
      永松朝文, Hamed I.Ali, 芦田則之
    • Organizer
      第38回複素環化学討論会
    • Place of Presentation
      広島県民文化センターふくやま
    • Year and Date
      2008-11-22
    • Related Report
      2010 Final Research Report
  • [Presentation] Synthesis, biological active molecular design, and molecular docking study of deazaflavin-cholestane hybrid compounds2008

    • Author(s)
      Ajaya R.Shrestha, Tomohisa Nagamatsu
    • Organizer
      第47回日本薬学会・日本薬剤師会・日本病院薬剤師会中国四国支部学術大会
    • Place of Presentation
      岡山コンベンションセンター
    • Year and Date
      2008-11-08
    • Related Report
      2010 Final Research Report
  • [Presentation] 抗癌研究第3報新規2-N-置換アミノ-10-アルキル-2-デオキソ-5-デアザフラビン類の合成,抗腫瘍活性,及びPTKへの分子ドッキング研究2008

    • Author(s)
      永松朝文, Hamed I.Ali, 芦田則之
    • Organizer
      第34回反応と合成の進歩シンポジウム
    • Place of Presentation
      京都テルサ
    • Year and Date
      2008-11-05
    • Related Report
      2010 Final Research Report
  • [Presentation] 抗癌研究第3報 新規2-N-置換アミノ-10-アルキル-2-デオキソ-5-デアザフラビン類の合成, 抗腫瘍活性, 及びPTKへの分子ドッキング研究2008

    • Author(s)
      永松朝文, Hamed I. Ali, 芦田則之
    • Organizer
      第34回反応と合成の進歩シンポジウム
    • Place of Presentation
      京都, 京都テルサ
    • Related Report
      2008 Annual Research Report
  • [Presentation] 芦田則之抗癌研究第4報 新規2-デオキソフラビン-5-オキシド類とその5-デアザ類縁化合物の合成, 抗腫瘍活性, 及びPTKへの分子ドッキング研究2008

    • Author(s)
      永松朝文, Hamed I Ali
    • Organizer
      第38回複素環化学討論会
    • Place of Presentation
      広島, 広島県民文化センター
    • Related Report
      2008 Annual Research Report
  • [Presentation] Synthesis, activity and molecular docking study of 2-deoxo-2-phenyl-5-substituted-5-deazaflavins as potent antitumor agents.2008

    • Author(s)
      Ajaya R. Shrestha, Hamed I. Ali, Ashida Noriyuki, Tomohisa Nagamatsu
    • Organizer
      第38回複素環化学討論会
    • Place of Presentation
      広島, 広島県民文化セン
    • Related Report
      2008 Annual Research Report

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Published: 2008-04-01   Modified: 2016-04-21  

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