量研学術機関リポジトリ「QST-Repository」は、国立研究開発法人 量子科学技術研究開発機構に所属する職員等が生み出した学術成果(学会誌発表論文、学会発表、研究開発報告書、特許等)を集積しインターネット上で広く公開するサービスです。 Welcome to QST-Repository where we accumulates and discloses the academic research results(Journal Publications, Conference presentation, Research and Development Report, Patent, etc.) of the members of National Institutes for Quantum and Radiological Science and Technology.
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[Background]
In this study, imaging agents for glutamate transporter were aimed to be developed. The off-target bindings were eliminated from the existing inhibitors by employing computational docking examinations and structural informatics techniques, which thereby led to discovery of PET imaging agents to monitor the distributions specific to GLT in the brain.
[Methods]
An in silico binding assay was performed by using our protein-ligand docking simulations, where tamoxifen, which binds to both GLT and ERα proteins, was employed as an initial probe for the analysis.
[Result]
As a result of our analysis, the GLT-binding derivatives, which were hindered to bind to ERα, were obtained as derivatives of tamoxifen and tetrahydrobenzopyran.
[Outlook]
Radiolabeling of the designed molecules obtained by our in silico binding assay is now being considered toward utilizing them as the PET imaging agents.