2016 Fiscal Year Final Research Report
Development of theoretical methods for interaction analysis of protein-ligand systems in computational drug design
| Project/Area Number |
26460035
|
|---|
| Research Category |
Grant-in-Aid for Scientific Research (C)
|
| Allocation Type | Multi-year Fund |
|---|
| Section | 一般 |
|---|
| Research Field |
Physical pharmacy
|
|---|
| Research Institution | Kobe University |
|---|
Principal Investigator |
|
|---|
| Co-Investigator(Renkei-kenkyūsha) |
TSURUTA Hiroki 神戸大学, 学術・産業イノベーション創造本部, 准教授 (20346282)
|
|---|
| Project Period (FY) |
2014-04-01 – 2017-03-31
|
| Keywords | インシリコ創薬 / リガンドドッキング / 電子状態計算 / 相互作用解析 / クラスター分析 / ハイパフォーマンスコンピューティング / フラグメント分子軌道法 / 産官学連携 |
|---|
| Outline of Final Research Achievements |
In order to construct a platform of the structure-based insilico drug design, ab initio large-scale quamtum-chemical calculations for protein-ligand systems were carried out on the basis of the fragment molecular orbital (FMO) method. As one of our activities in the "FMO Drug Design Consortium" for the collaborations of industry, academia and government, the interaction analyses for cancer-related kinase p38 in complex with about one-hundred species of ligand molecules were performed, and the data base of the calculated results was constructed. In addition, the molecular dynamics simulations for the state transitions of cancer-related Ras protein were also carried out to investigate the open-close mechanism of molecular switches, which has provided useful information for the design of effective inhibitors for Ras.
|
| Free Research Field |
計算生物学
|
