Mechanism of substrate recognition by cytochrome p450s and application to in silico prediction system of metabolites of drug candidates
| Project/Area Number |
22510229
|
|---|
| Research Category |
Grant-in-Aid for Scientific Research (C)
|
| Allocation Type | Single-year Grants |
|---|
| Section | 一般 |
|---|
| Research Field |
Living organism molecular science
|
|---|
| Research Institution | Kyoto University |
|---|
Principal Investigator |
AKAMATSU Miki 京都大学, 大学院・農学研究科, 准教授 (70183134)
|
|---|
| 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)
|
|---|
| Project Period (FY) |
2010 – 2012
|
| Project Status |
Completed (Fiscal Year 2012)
|
| Budget Amount *help |
¥4,160,000 (Direct Cost: ¥3,200,000、Indirect Cost: ¥960,000)
Fiscal Year 2012: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
Fiscal Year 2011: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2010: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
|
|---|
| 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 / ケミカル・ゲノミクス |
|---|
| 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.
|
Report
(4 results)
Research Products
(30 results)
