Adaptable Small Ligand of CYP1 Enzymes for Use in Understanding the Structural Features Determining Isoform Selectivity
- 주제(키워드) Cytochrome P450 , Isoform selectivity , Molecular dynamics , trans-Stilbenoids
- 등재 SCIE, SCOPUS
- 발행기관 American Chemical Society
- 발행년도 2018
- URI http://www.dcollection.net/handler/ewha/000000156199
- 본문언어 영어
- Published As http://dx.doi.org/10.1021/acsmedchemlett.8b00409
초록/요약
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. © 2018 American Chemical Society.
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