Selective inhibition mechanism of nitroxoline to the BET family: Insight from molecular simulations

Although the proteins in bromodomain and extra-terminal domain (BET) family are promising therapy drug targets for numerous human diseases, the binding effectiveness is interfered by the competition from non-BET protein BRD9. In this study, molecular docking, molecular dynamics simulations, binding...

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Veröffentlicht in:	Life sciences (1973) 2021-04, Vol.270, p.119141, Article 119141
Hauptverfasser:	Zhu, Min, Song, Li Ting, Liu, Rui Rui, Zhai, Hong Lin, Meng, Ya Jie, Ren, Cui Ling
Format:	Artikel
Sprache:	eng
Schlagworte:	BET family Bet protein Binding Binding Sites Drug Design Drug Discovery Embedding Free energy Humans Inhibition Inhibitors Molecular docking Molecular Docking Simulation - methods Molecular dynamics Molecular Dynamics Simulation Nitroquinolines - chemistry Nitroquinolines - metabolism Nitroquinolines - pharmacology Non-BET protein Nuclear Proteins - metabolism Protein Binding Protein Domains Proteins Proteins - antagonists & inhibitors Proteins - metabolism Pyridines Residues Selective mechanism Selectivity Structure-Activity Relationship Therapeutic targets Transcription Factors - metabolism
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