Title : Molecular docking and dynamics simulation study of flavonoids as BET bromodomain inhibitors.

Pub. Date : 2017 Aug

PMID : 27494802






6 Functional Relationships(s)
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1 The lysine residues of Bromodomain-1 (BD1) of Brd4 undergo epsilon-N-Acetylation posttranslational modifications to control transcription of genes. Lysine bromodomain containing 4 Homo sapiens
2 In this study, an attempt has been made to screen compounds from flavonoids and extended flavonoids libraries targeting acetylated lysine (KAc) binding site of BD1 of Brd4 using docking and molecular dynamics simulations. Flavonoids bromodomain containing 4 Homo sapiens
3 In this study, an attempt has been made to screen compounds from flavonoids and extended flavonoids libraries targeting acetylated lysine (KAc) binding site of BD1 of Brd4 using docking and molecular dynamics simulations. Flavonoids bromodomain containing 4 Homo sapiens
4 In this study, an attempt has been made to screen compounds from flavonoids and extended flavonoids libraries targeting acetylated lysine (KAc) binding site of BD1 of Brd4 using docking and molecular dynamics simulations. Lysine bromodomain containing 4 Homo sapiens
5 We have identified a flavonoid which shows docking and Glide e-model score comparatively much higher than those of already reported known inhibitors against Brd4. Flavonoids bromodomain containing 4 Homo sapiens
6 The protein-ligand complex with top-ranked flavonoid was used for dynamics simulation study for 50 ns in order to validate its stability inside the active site of Brd4 receptor. Flavonoids bromodomain containing 4 Homo sapiens