2010 Fiscal Year Final Research Report
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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| Keywords | 医薬分子設計 / 計算科学 |
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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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