2013 Fiscal Year Final Research Report
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
| Project/Area Number |
23592898
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Multi-year Fund |
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| Section | 一般 |
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| Research Field |
Dental engineering/Regenerative dentistry
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| Research Institution | Meikai University |
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Principal Investigator |
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| Project Period (FY) |
2011 – 2013
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| 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 |
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| 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.
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[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.
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Journal Title
Anticancer Res
Volume: 31巻
Pages: 4231-4238
Peer Reviewed
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