A study on the method of prediction of metabolites produced by cytochrome P450
| Project/Area Number |
22590050
|
|---|
| Research Category |
Grant-in-Aid for Scientific Research (C)
|
| Allocation Type | Single-year Grants |
|---|
| Section | 一般 |
|---|
| Research Field |
Physical pharmacy
|
|---|
| Research Institution | Matsuyama University |
|---|
Principal Investigator |
|
|---|
| Project Period (FY) |
2010 – 2012
|
| Project Status |
Completed (Fiscal Year 2012)
|
| Budget Amount *help |
¥4,550,000 (Direct Cost: ¥3,500,000、Indirect Cost: ¥1,050,000)
Fiscal Year 2012: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2011: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2010: ¥2,340,000 (Direct Cost: ¥1,800,000、Indirect Cost: ¥540,000)
|
|---|
| Keywords | シトクロムP450 / 薬物代謝 / ドッキングスタディ / 酵素-薬物複合体 / 密度 汎関数法 / ONIOM法 / 酸化反応 / 活性化エネルギー / シトクロムＰ４５０ / 酵素―薬物複合体 / 密度汎関数法 / ＯＮＩＯＭ法 |
|---|
| Research Abstract |
Aiming at development of the simple and easy method for the prediction of the metabolite by cytochrome P450(CYP), a study for the establishment of basic theory was performed. Metabolites were predicted by docking known compounds with CYP in silico and by estimating activation energies for metabolism by means of quantum chemistry. The theoretical prediction was examined the right or wrong by comparing it with experimental results. As a result, metabolites originated in some pharmaceuticals were able to predict theoretically.
|
Report
(4 results)
Research Products
(6 results)
