Adaptable Small Ligand of CYP1 Enzymes for Use in Understanding the Structural Features Determining Isoform Selectivity

Joo Youn Lee, Hyunkyung Cho, Sundarapandian Thangapandian, Chaemin Lim, Young Jin Chun, Yoonji Lee, Sun Choi, Sanghee Kim

Research output: Contribution to journalArticle


Although several families of compounds have been identified as scaffolds for inhibitors of the CYP1 family, the isoform selectivity determining structural features has not been fully clarified at the molecular interaction level. We studied the CYP1 isoform selectivity for stilbenoid inhibitors using integrated induced fit docking and molecular dynamics simulations. The hydrophobic interactions with the specific phenylalanine residues in the F helix are correlated with inhibitory potency in the CYP1 family. Through this study, we found that the adaptable, small, and semirigid ligand is a promising starting point for the development of isoform-selective inhibitors and investigation of selectivity-determining features.

Original languageEnglish (US)
Pages (from-to)1247-1252
Number of pages6
JournalACS Medicinal Chemistry Letters
Issue number12
Publication statusPublished - Dec 13 2018
Externally publishedYes



  • Cytochrome P450
  • Isoform selectivity
  • Molecular dynamics
  • trans-Stilbenoids

ASJC Scopus subject areas

  • Biochemistry
  • Drug Discovery
  • Organic Chemistry

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