TY - JOUR
T1 - The first pharmacophore model for potent NF-κB inhibitors
AU - Tsai, Keng-Chang
AU - Teng, Li-Wei
AU - Shao, Yi-Ming
AU - Chen, Yu-Chen
AU - Lee, Yu-Ching
AU - Li, Min-Yong
AU - Hsiao, Nai-Wan
N1 - 被引用次數：4
Export Date: 28 March 2016
CODEN: BMCLE
通訊地址: Hsiao, N.-W.; Institute of Biotechnology, National Changhua University of Education, Changhua, 50007, Taiwan; 電子郵件： [email protected]
化學物質/CAS: protein, 67254-75-5; Ligands; NF-kappa B
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PY - 2009
Y1 - 2009
N2 - 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.
AB - 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.
KW - catalyst
KW - NF-κB inhibitor
KW - Pharmacophore
KW - QSAR
KW - I kappa B
KW - immunoglobulin enhancer binding protein
KW - ligand
KW - protein
KW - article
KW - hydrogen bond
KW - hydrophobicity
KW - pharmacophore
KW - protein interaction
KW - structure activity relation
KW - Binding Sites
KW - Combinatorial Chemistry Techniques
KW - Computer Simulation
KW - Ligands
KW - Models, Chemical
KW - NF-kappa B
KW - Quantitative Structure-Activity Relationship
KW - Software
U2 - 10.1016/j.bmcl.2009.08.021
DO - 10.1016/j.bmcl.2009.08.021
M3 - Article
SN - 0960-894X
VL - 19
SP - 5665
EP - 5669
JO - Bioorganic and Medicinal Chemistry Letters
JF - Bioorganic and Medicinal Chemistry Letters
IS - 19
ER -