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Ensemble Docking Approach to Mitigate Pregnane X Receptor-Mediated CYP3A4 Induction Risk

Qi Chen1, Xin Zhou2, Jessica Rehmel3

  • 1Discovery Chemistry Research and Technologies, Lilly Research Laboratories, Eli Lilly and Company, Indianapolis, Indiana46285, United States.

Journal of Chemical Information and Modeling
|December 6, 2022
PubMed
Summary

Structural modifications in dopamine D1 receptor positive allosteric modulators (D1 PAMs) impact CYP3A4 induction. Linker length at the C5 position of tetrahydroisoquinoline (THIQ) scaffolds influences pregnane X receptor (PXR) activation and drug metabolism.

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