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

Title
Adaptable Small Ligand of CYP1 Enzymes for Use in Understanding the Structural Features Determining Isoform Selectivity
Authors
Lee J.-Y.Cho H.Thangapandian S.Lim C.Chun Y.-J.Lee Y.Choi S.Kim S.
Ewha Authors
최선이윤지
SCOPUS Author ID
최선scopus; 이윤지scopus
Issue Date
2018
Journal Title
ACS Medicinal Chemistry Letters
ISSN
1948-5875JCR Link
Citation
ACS Medicinal Chemistry Letters vol. 9, no. 12, pp. 1247 - 1252
Keywords
Cytochrome P450Isoform selectivityMolecular dynamicstrans-Stilbenoids
Publisher
American Chemical Society
Indexed
SCIE; SCOPUS WOS scopus
Document Type
Article
Abstract
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.
DOI
10.1021/acsmedchemlett.8b00409
Appears in Collections:
약학대학 > 약학과 > Journal papers
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