The first pharmacophore model for potent NF-κB inhibitors

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

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)5665-5669
Number of pages5
JournalBioorganic and Medicinal Chemistry Letters
Issue number19
Publication statusPublished - 2009 Oct 1

All Science Journal Classification (ASJC) codes

  • Biochemistry
  • Molecular Medicine
  • Molecular Biology
  • Pharmaceutical Science
  • Drug Discovery
  • Clinical Biochemistry
  • Organic Chemistry

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