Hit identification of IKKβ natural product inhibitor
1 State Key Laboratory of Quality Research in Chinese Medicine, Institute of Chinese Medical Sciences, University of Macau, Macao, China
2 Department of Chemistry, Hong Kong Baptist University, Kowloon Tong, Hong Kong
3 Centre for Cancer and Inflammation Research, School of Chinese Medicine, Hong Kong Baptist University, Kowloon Tong, Hong Kong
BMC Pharmacology and Toxicology 2013, 14:3 doi:10.1186/2050-6511-14-3Published: 7 January 2013
Additional file 1:
Figure S1. Chemical structures of the 11 other high-scoring compounds selected for preliminary biological evaluation. Figure S2. Preliminary experimental screening of the 12 compounds on inhibition of cellular IKKβ mediated NF-κB activity. Table S1. Chemical name and structures of benzoic acid derivatives reported to target the NF-κB signaling pathway. Table S2. Lowest-energy binding pose of the 11 other compounds with the ATP binding site in the KD domain of IKKβ. Table S3. Binding poses and ICM docking energies of compound 1 to other four kinases. The reference compounds are displayed in cyan.
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