2012 Fiscal Year Final Research Report
Mechanism of substrate recognition by cytochrome p450s and application to in silico prediction system of metabolites of drug candidates
| Project/Area Number |
22510229
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Living organism molecular science
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| Research Institution | Kyoto University |
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Principal Investigator |
AKAMATSU Miki 京都大学, 大学院・農学研究科, 准教授 (70183134)
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| Co-Investigator(Kenkyū-buntansha) |
SAKAKI Toshiyuki 富山県立大学, 工学部, 教授 (70293909)
IKUSHIRO Shinichi 富山県立大学, 工学部, 准教授 (50244679)
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| Project Period (FY) |
2010 – 2012
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| Keywords | 代謝酵素 / CYP / ケミカルゲノミクス / 基質認識 / 代謝物予測システム / 構造活性相関 |
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| Research Abstract |
To clarify the substrate recognition mechanism, we identified the metabolite structures of an insecticide, tebufenozide, as a model compound, and other compounds by major human CYP isozymes: CYP3A4, 2C19, 1A2, 2C9, 2D6 and 2E1, which are used as indicators of drug development. Then, docking simulation and hydrogen-abstraction energy calculation have been carried out to predict metabolites of the compounds. It was clarified that these methods were useful for the in silico prediction system of drug candidates.
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