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Study of relationship between the structure of dental materials and their cytotoxicity by semiempirical molecular-orbital method and designing of new cytotoxic materials against OSCC

Research Project

Project/Area Number 23592898
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Research Field Dental engineering/Regenerative dentistry
Research InstitutionMeikai University

Principal Investigator

ISHIHARA Mariko  明海大学, 歯学部, 講師 (50095329)

Project Period (FY) 2011 – 2013
Project Status Completed (Fiscal Year 2013)
Budget Amount *help
¥2,990,000 (Direct Cost: ¥2,300,000、Indirect Cost: ¥690,000)
Fiscal Year 2013: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2012: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2011: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Keywords分子デザイン / 構造活性相関 / 分子記述子 / 口腔扁平上皮癌 / 細胞傷害活性 / テトラハイドロイソキノリン / QSAR / 半経験的分子軌道法 / イソキノリン / 口腔癌細胞
Research Abstract

Designing of new isoquinoline derivatives bearing cytotoxicity for human oral squamous cell carcinoma(OSCC). We have previously reported the relationship between the structure of 1,2,3,4-tetrahydroisoquinolines (TQ) and their cytotoxicity for OSCC. According to the results, we carried out the designing of new TQ derivatives with higher cytotoxicity for OSCC cell lines. Molecular designing of new compounds were performed by Design Suite software. The number of TQ derivatives substituted at 2-position, assumed by Design Suite, amounted to 3984. Three hundred three TQ derivatives with the assumed Log P ranging from 2.0 to 2.3 were selected because various OSCC cytotoxic compounds which we previously reported have Log P nearly 2.2. And the compounds were selected approximately 60 TQ derivatives which are considered to be able to synthesize. New promising compounds are searched using the present molecular orbital method followed by the confirmation of the cytotoxicity.

Report

(4 results)
  • 2013 Annual Research Report   Final Research Report ( PDF )
  • 2012 Research-status Report
  • 2011 Research-status Report
  • Research Products

    (28 results)

All 2014 2013 2012 2011 Other

All Journal Article (8 results) (of which Peer Reviewed: 8 results) Presentation (17 results) Book (3 results)

  • [Journal Article] Quantitative Structure-Activity Relationship Analysis of Cytotoxicity and Anti-UV Activity of 2-Aminotropones2014

    • Author(s)
      Sekine s., Shimodaira C., Uesawa Y., Kagaya N., Kanda Y., Ishihara M., 他
    • Journal Title

      Anticancer Res

      Volume: 34巻 Pages: 1743-1750

    • NAID

      120005520960

    • Related Report
      2013 Final Research Report
    • Peer Reviewed
  • [Journal Article] Quantitative Structure-Activity Relationship Analysis of Cytotoxicity and Anti-UV Activity of 2-Aminotropones2014

    • Author(s)
      SEKINE S.,SHIMODAIRA C., UESAWA Y., KAGAYA H., KANDA Y., ISHIHARA M., AMANO O., SAKAGAMI H., WAKABAYASHI H.
    • Journal Title

      Anticancer Res

      Volume: 34

    • NAID

      120005520960

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] QSAR Analyses of Cytotoxiciy and Tumor-specificity of Licorice Flavonoids by Semi-empirical Methods2013

    • Author(s)
      Ohno H., Uesawa Y., Kagaya H., Ishihara M., Sakagami H., Yamamoto M.
    • Journal Title

      Anticancer Res

      Volume: 33巻 Pages: 3061-3068

    • Related Report
      2013 Final Research Report
    • Peer Reviewed
  • [Journal Article] QQSAR Analyses of Cytotoxiciy and Tumor-specificity of Licorice Flavonoids by Semi-empirical Methods2013

    • Author(s)
      OHNO H., UESAWA Y., KAGAYA  H., ISHIHARA M., SAKAGAM H., YAMAMOTO M.
    • Journal Title

      Anticancer Res

      Volume: 33 Pages: 3061-3068

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Quantitative structure-activity relationship analysis fortumor-specificity of tetrahydroisoquinoline derivatives2012

    • Author(s)
      Uesawa,Y.,Mohri,K.,Kawase,M.,Ishiha ra,M.,Sakagami H.
    • Journal Title

      International Journal of Molecular Medicine

      Volume: 30(Supplement1)

    • Related Report
      2013 Final Research Report
    • Peer Reviewed
  • [Journal Article] Quantitative Structure Activity Relationship (QSAR)Analysis of Tumor-specificity of1, 2, 3, 4-Tetrahydroisoquinoline Derivatives2012

    • Author(s)
      Uesawa,Y.,Mohri,K.,Kawase,M.,Ishiha ra,M.,Sakagami H.
    • Journal Title

      Anticancer Res

      Volume: 31巻 Pages: 4231-4238

    • Related Report
      2013 Final Research Report
    • Peer Reviewed
  • [Journal Article] Quantitative structure-activity relationship analysis for2012

    • Author(s)
      Yoshihiro Uesawa, Masami Kawase, Mariko Ishihara, Hiroshi Sakagami,
    • Journal Title

      International Journal of Molecular Medicine, 30(Supplement1), S51

      Volume: 30(Supplement1), S51 Pages: 4231-4238

    • Related Report
      2012 Research-status Report
    • Peer Reviewed
  • [Journal Article] "Quantitative Structure-Activity Relationship(QSAR) Analysis of Tumor-specificity of 1,2,3,4-Tetrahydroisoquinoline Derivatives2011

    • Author(s)
      Uesawa,Y., Mohri,K., Kawase,M., Ishihara, M., Sakagami, H.
    • Journal Title

      ANTICANCER RESEARCH

      Volume: 31 Pages: 4231-4238

    • Related Report
      2011 Research-status Report
    • Peer Reviewed
  • [Presentation] Designing of new cytotoxic isoquinolines against human oral squamous cell carcinoma cell lines (Part 3)2014

    • Author(s)
      石原真理子
    • Organizer
      第87回日本薬理学会年会
    • Place of Presentation
      仙台国際センター
    • Related Report
      2013 Final Research Report
  • [Presentation] Designing of new cytotoxic isoquinolines against human OSCC cell lines(Part3)2014

    • Author(s)
      石原 真理子
    • Organizer
      第87回日本薬理学会年会
    • Place of Presentation
      仙台国際センター
    • Related Report
      2013 Annual Research Report
  • [Presentation] Designing of new cytotoxic isoquinolines against human OSCC cell lines2013

    • Author(s)
      Ishihara M., Sakagami H.
    • Organizer
      2nd Meeting of the International Association for Dental Research- Asia Pacific Region
    • Place of Presentation
      Bangkok
    • Related Report
      2013 Final Research Report
  • [Presentation] ヒト口腔癌細胞に傷害活性を有する新規イソキノリン誘導体類のデザイン2013

    • Author(s)
      石原真理子、山内雅司
    • Organizer
      第65回歯科基礎医学会学術大会
    • Place of Presentation
      岡山コンベンションセンター
    • Related Report
      2013 Annual Research Report
  • [Presentation] Designing of new cytotoxic isoquinolines against human OSCC cell lines2013

    • Author(s)
      Ishihara M., Sakagami H.
    • Organizer
      2nd Meeting of the International Association for Dental Research- Asia Pacific Region
    • Place of Presentation
      Plaza Athenee
    • Related Report
      2013 Annual Research Report
  • [Presentation] Changes of metabolic profiles in oral squamous cell carcinoma2013

    • Author(s)
      Sakagamih., Ishihara M., Shoji T., Tanaka Y., Murakami ., Sugimoto M.
    • Organizer
      2nd Meeting of the International Association for Dental Research- Asia Pacific Region
    • Place of Presentation
      Plaza Athenee
    • Related Report
      2013 Annual Research Report
  • [Presentation] Designing of new cytotoxic isoquinolines against human oral squamous cell carcinoma cell lines (Part 2)2013

    • Author(s)
      石原真理子
    • Organizer
      第86回 日本薬理学会年会
    • Place of Presentation
      福岡国際会議場
    • Related Report
      2012 Research-status Report
  • [Presentation] QSAR analyses of cytotoxiciy and tumor-specificity of licorice flavonoids by semi-emprical methods2013

    • Author(s)
      植沢芳広、石原真理子、 坂上宏、 加賀谷肇、  大野裕和、 山本正次
    • Organizer
      第86回 日本薬理学会年会
    • Place of Presentation
      福岡国際会議場
    • Related Report
      2012 Research-status Report
  • [Presentation] Designing of new cytotoxic tetrahydroisoquinolines against oral squamous cell carcinoma2012

    • Author(s)
      Mariko Ishihara
    • Organizer
      90th General Session & Exhibition of the International Association for Dental Research (IADR)
    • Place of Presentation
      ブラジル, イグアス
    • Related Report
      2013 Final Research Report
  • [Presentation] Quantitative structure-activity relationship analysis for tumor-specificity of tetrahydroisoquinoline derivatives2012

    • Author(s)
      Uesawa,Y.,Kawase,M.,Ishihara,M., Sakagami H
    • Organizer
      17th World Congress on Advances in Oncology and 15th International Symposium on Molecular Medicine
    • Place of Presentation
      Creta Maris, Hersonissos, Crete, Greece
    • Related Report
      2013 Final Research Report
  • [Presentation] 分子軌道法を用いた1, 2, 3, 4-テトラヒドロイソキノリン誘導体の構造-腫瘍選択性相関解析2012

    • Author(s)
      石原真理子
    • Organizer
      第85回日本薬理学会年会
    • Place of Presentation
      京都、国立京都国際会館
    • Related Report
      2013 Final Research Report
  • [Presentation] Designing of new cytotoxic tetrahydroisoquinolines against oral squamous cell carcinoma2012

    • Author(s)
      Mariko Ishihara ,Hiroshi Sakagami
    • Organizer
      90th General Session & Exhibition of the International Association for Dental Research (IADR)
    • Place of Presentation
      ブラジル,イグアス
    • Related Report
      2012 Research-status Report
  • [Presentation] ヒト口腔癌細胞に傷害活性を有する新規イソキノリン誘導体類のデザイン2012

    • Author(s)
      石原 真理子
    • Organizer
      第54回歯科基礎医学会学術大会・総会,
    • Place of Presentation
      奥羽大学
    • Related Report
      2012 Research-status Report
  • [Presentation] Quantitative structure-activity relationship analysis for2012

    • Author(s)
      Yoshihiro Uesawa, Masami Kawase, Mariko Ishihara, Hiroshi Sakagami,
    • Organizer
      17th World Congress on Advances in Oncology and
    • Place of Presentation
      Creta Maris, Hersonissos, Crete, Greece
    • Related Report
      2012 Research-status Report
  • [Presentation] ヒト口腔癌細胞に傷害活性を有する新規イソキノリン誘導体類のデザイン

    • Author(s)
      石原 真理子
    • Organizer
      第53回歯科基礎医学会学術大会
    • Place of Presentation
      岐阜、長良川国際会議場
    • Related Report
      2011 Research-status Report
  • [Presentation] Role of hydrogen peroxide in the cytotoxicity induction by sodium 5,6-benzylidene -L-ascorbate and benzaldehyde

    • Author(s)
      石原 真理子
    • Organizer
      第85回日本薬理学会年会
    • Place of Presentation
      京都、国立京都国際会館
    • Related Report
      2011 Research-status Report
  • [Presentation] 分子軌道法を用いた1,2,3,4-テトラヒドロイソキノリン誘導体の構造ー腫瘍選択性相関解析

    • Author(s)
      植沢芳広, 毛利公則, 河瀬雅美, 石原真理子, 坂上宏
    • Organizer
      第85回日本薬理学会年会
    • Place of Presentation
      京都、国立京都国際会館
    • Related Report
      2011 Research-status Report
  • [Book] ポリフェノール : 薬用植物および食品の機能性成分 第8章, ポリフェノール類の抗酸化活性の予測2012

    • Author(s)
      石原真理子, 他
    • Publisher
      シーエムシー出版
    • Related Report
      2013 Final Research Report
  • [Book] ポリフェノール:薬用植物および食品の機能性成分          第8章ポリフェノール類の抗酸化活性予測2012

    • Author(s)
      石原真理子
    • Total Pages
      277
    • Publisher
      (株)シーエムシー出版
    • Related Report
      2012 Research-status Report
  • [Book] New Food Industry 53 (10)2011

    • Author(s)
      坂上宏, 石原真理子, 齋藤潤, 東風幹子, 東風睦之
    • Publisher
      New Food Industry
    • Related Report
      2011 Research-status Report

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Published: 2011-08-05   Modified: 2019-07-29  

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