Details

Autor(en) / Beteiligte

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

Titel

The first pharmacophore model for potent NF-κB inhibitors

Ist Teil von

• Bioorganic & medicinal chemistry letters, 2009-10, Vol.19 (19), p.5665-5669

Ort / Verlag

Amsterdam: Elsevier Ltd

Erscheinungsjahr

2009

Quelle

ScienceDirect

Beschreibungen/Notizen

• 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. Pharmacophore features and a docking conformation are correctly matched onto NF-κB surface.