Journal of Medicinal Chemistry
Journal of Medicinal Chemistry
5 years ago

Structural Biology-Inspired Discovery of Novel KRAS–PDEδ Inhibitors

Structural Biology-Inspired Discovery of Novel KRAS–PDEδ Inhibitors
Chunlin Zhuang, Chunquan Sheng, Long Chen, Jian Li, Wannian Zhang, Zhenyuan Miao, Guoqiang Dong, Junjie Lu, Yan Jiang
Structural biology is a powerful tool for investigating the stereospecific interactions between a protein and its ligand. Herein, an unprecedented chiral binding pattern was observed for inhibitors of KRAS–PDEδ interactions. Virtual screening and X-ray crystallography studies revealed that two enantiomers of a racemic inhibitor could bind at different sites. Fragment-based drug design was used to identify highly potent PDEδ inhibitors that can be used as promising lead compounds for target validation and antitumor drug development.

Publisher URL: http://dx.doi.org/10.1021/acs.jmedchem.7b01243

DOI: 10.1021/acs.jmedchem.7b01243

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