The first pharmacophore model for potent NF-κB inhibitors

Keng-Chang Tsai, Li-Wei Teng, Yi-Ming Shao, Yu-Chen Chen, Yu-Ching Lee, Min-Yong Li, Nai-Wan Hsiao

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

As an important transcription factor of the Ral family, nuclear factor-kappa B (NF-κB) is involved in numerous cellular processes, such as the responses to cellular stress and to inflammation. For better elucidating the quantitative structure-activity relationship of NF-κB inhibitors and determining possible ligand-protein interaction, a pharmacophore model, Hypo1, was built based on 35 training molecules by Catalyst/HypoGen algorithm. The five pharmacophore features of Hypo1, including three hydrophobic groups, one hydrogen-bond acceptor, and one hydrophobic aromatic group, were correctly mapped onto NF-κB surface. This model has strong capability to identify NF-κB inhibitors and to predict the activities of structurally diverse molecules, thus to provide a valuable tool in the design of new leads with desired biological activity by virtual screening. © 2009 Elsevier Ltd. All rights reserved.
Original languageEnglish
Pages (from-to)5665-5669
Number of pages5
JournalBioorganic and Medicinal Chemistry Letters
Volume19
Issue number19
DOIs
Publication statusPublished - 2009
Externally publishedYes

    Fingerprint

Keywords

  • catalyst
  • NF-κB inhibitor
  • Pharmacophore
  • QSAR
  • I kappa B
  • immunoglobulin enhancer binding protein
  • ligand
  • protein
  • article
  • hydrogen bond
  • hydrophobicity
  • pharmacophore
  • protein interaction
  • structure activity relation
  • Binding Sites
  • Combinatorial Chemistry Techniques
  • Computer Simulation
  • Ligands
  • Models, Chemical
  • NF-kappa B
  • Quantitative Structure-Activity Relationship
  • Software

Cite this

Tsai, K-C., Teng, L-W., Shao, Y-M., Chen, Y-C., Lee, Y-C., Li, M-Y., & Hsiao, N-W. (2009). The first pharmacophore model for potent NF-κB inhibitors. Bioorganic and Medicinal Chemistry Letters, 19(19), 5665-5669. https://doi.org/10.1016/j.bmcl.2009.08.021