Isolation, semisynthesis, covalent docking and transforming growth factor beta-activated kinase 1 (TAK1)-inhibitory activities of (5Z)-7-oxozeaenol analogues.
作者： Lara Fakhouri , Tamam El-Elimat , Dow P. Hurst , Patricia H. Reggio , Cedric J. Pearce
DOI: 10.1016/J.BMC.2015.09.037
关键词: Covalent bond 、 MAP kinase kinase kinase 、 Kinase 、 Transforming growth factor beta 、 Chemistry 、 Docking (molecular) 、 Semisynthesis 、 Molecular Docking Simulation 、 Binding site 、 Stereochemistry
摘要: (5Z)-7-Oxozeanol and related analogues were isolated screened to explore their activity as TAK1 inhibitors. Seven synthesized more than a score of natural products that examined the role different areas molecule contribute inhibition. A novel nonaromatic difluoro-derivative was had similar potency compared lead. This is first example compound in this class have Covalent docking for carried out found strong correlation between observed activities calculated binding.
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