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 journalArticle

5 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.

Original languageEnglish
Pages (from-to)5665-5669
Number of pages5
JournalBioorganic and Medicinal Chemistry Letters
Volume19
Issue number19
DOIs
Publication statusPublished - 2009 Oct 1

Fingerprint

NF-kappa B
Molecules
Quantitative Structure-Activity Relationship
Bioactivity
Hydrogen
Hydrogen bonds
Screening
Transcription Factors
Ligands
Inflammation
Catalysts
Proteins

All Science Journal Classification (ASJC) codes

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

Cite this

Tsai, Keng Chang ; Teng, Li Wei ; Shao, Yi Ming ; Chen, Yu Chen ; Lee, Yu Ching ; Li, Minyong ; Hsiao, Nai Wan. / The first pharmacophore model for potent NF-κB inhibitors. In: Bioorganic and Medicinal Chemistry Letters. 2009 ; Vol. 19, No. 19. pp. 5665-5669.
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The first pharmacophore model for potent NF-κB inhibitors. / Tsai, Keng Chang; Teng, Li Wei; Shao, Yi Ming; Chen, Yu Chen; Lee, Yu Ching; Li, Minyong; Hsiao, Nai Wan.

In: Bioorganic and Medicinal Chemistry Letters, Vol. 19, No. 19, 01.10.2009, p. 5665-5669.

Research output: Contribution to journalArticle

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AU - Tsai, Keng Chang

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