Identification of Substituted Naphthotriazolediones as Novel Tryptophan 2,3-Dioxygenase (TDO) Inhibitors through Structure-Based Virtual Screening
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下载链接：
https://figshare.com/articles/dataset/Identification_of_Substituted_Naphthotriazolediones_as_Novel_Tryptophan_2_3_Dioxygenase_TDO_Inhibitors_through_Structure_Based_Virtual_Screening/2123917
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资源简介：
A structure-based
virtual screening strategy, comprising homology
modeling, ligand–support binding site optimization, virtual
screening, and structure clustering analysis, was developed and used
to identify novel tryptophan 2,3-dioxygenase (TDO) inhibitors. Compound 1 (IC50 = 711 nM), selected by virtual screening,
showed inhibitory activity toward TDO and was subjected to structural
modifications and molecular docking studies. This resulted in the
identification of a potent TDO selective inhibitor (11e, IC50 = 30 nM), making it a potential compound for further
investigation as a cancer therapeutic and other TDO-related targeted
therapy.
创建时间：
2016-02-12
