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Theoretical Analyses on Interactions between GPCR and Ligand Compounds with Fragment Method

Research Project

Project/Area Number 21890292
Research Category

Grant-in-Aid for Research Activity Start-up

Allocation TypeSingle-year Grants
Research Field Drug development chemistry
Research InstitutionYasuda Women's University

Principal Investigator

下堂 靖代  Yasuda Women's University, 薬学部, 助手 (70551175)

Project Period (FY) 2009 – 2010
Project Status Completed (Fiscal Year 2010)
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)
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
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.

Report

(3 results)
  • 2010 Annual Research Report   Final Research Report ( PDF )
  • 2009 Annual Research Report
  • Research Products

    (2 results)

All 2010

All Presentation (2 results)

  • [Presentation] フラグメント法によるβアドレナリン受容体-リガンド複合体の相互作用解析2010

    • Author(s)
      下堂靖代
    • Organizer
      日本化学会 第4回関東支部大会
    • Place of Presentation
      筑波大学(茨城県)
    • Year and Date
      2010-08-30
    • Related Report
      2010 Final Research Report
  • [Presentation] フラグメント法によるβアドレナリン受容体-リガンド複合体の相互作用解折2010

    • Author(s)
      下堂靖代
    • Organizer
      日本化学会第4回関東支部大会
    • Place of Presentation
      筑波大学(茨城県)
    • Year and Date
      2010-08-30
    • Related Report
      2010 Annual Research Report

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Published: 2009-04-01   Modified: 2016-04-21  

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