Theoretical Analyses on Interactions between GPCR and Ligand Compounds with Fragment Method
| Project/Area Number |
21890292
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| Research Category |
Grant-in-Aid for Research Activity Start-up
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| Allocation Type | Single-year Grants |
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| Research Field |
Drug development chemistry
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| Research Institution | Yasuda Women's University |
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Principal Investigator |
下堂 靖代 Yasuda Women's University, 薬学部, 助手 (70551175)
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| Project Period (FY) |
2009 – 2010
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| Project Status |
Completed (Fiscal Year 2010)
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| Budget Amount *help |
¥2,314,000 (Direct Cost: ¥1,780,000、Indirect Cost: ¥534,000)
Fiscal Year 2010: ¥1,014,000 (Direct Cost: ¥780,000、Indirect Cost: ¥234,000)
Fiscal Year 2009: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
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| Keywords | 医薬分子設計 / 計算科学 / 生体分子 / 蛋白質 / 相互作用解析 / 創薬 / 計算化学 / Gタンパク質共役受容体 / リガンド化合物 / 電子状態計算 |
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| Research Abstract |
The interaction energies between the amino acid residues inβadrenergic receptors and ligand compounds were analyzed with Fragment Density Functional Theory (FDFT), to assign active sites of these complexes. The strongly attractive interactions between the ligands and ASP at the same positions of the respectiveβ1,β2,β3receptors, were observed. Furthermore, SER at the same positions attractively interacted with the agonists, but hardly with the antagonists. The interaction energies between the SER and the agonists were found to be corresponding to the EC50 values. Therefore, it was concluded that the ASP and SER in the receptors were the major binding and active sites, respectively.
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Report
(3 results)
Research Products
(2 results)
