Journal Article

FZJ-2020-03848

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Chiral Analogues of PFI-1 as BET Inhibitors and Their Functional Role in Myeloid Malignancies

Altenburg, B. ; Frings, M. ; Schöbel, J.-H. ; Goßen, J. ; Pannen, K. ; Vanderliek, K. ; Rossetti, G.FZJ* ; Koschmieder, S. ; Chatain, N. ; Bolm, C. (Corresponding author)

2020
ACS Washington, DC

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Please use a persistent id in citations: http://hdl.handle.net/2128/27117  doi:10.1021/acsmedchemlett.9b00625

Abstract: Structural analogues of PFI-1 varying at the sulfur core were prepared, and their activities as BET inhibitors in myeloid cell lines and primary cells from patients with acute myeloid leukemia were studied. Docking calculations followed by molecular dynamics simulations revealed the binding mode of the newly prepared inhibitors, suggesting explanations for the observed high enantiospecificity of the inhibitory activity.

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Contributing Institute(s):

1. Computational Biomedicine (IAS-5)
2. Computational Biomedicine (INM-9)
3. Jülich Supercomputing Center (JSC)

Research Program(s):

1. 573 - Neuroimaging (POF3-573) (POF3-573)
2. 572 - (Dys-)function and Plasticity (POF3-572) (POF3-572)
3. 574 - Theory, modelling and simulation (POF3-574) (POF3-574)
4. 511 - Computational Science and Mathematical Methods (POF3-511) (POF3-511)

Appears in the scientific report 2020

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Database coverage:
; ; BIOSIS Previews ; Biological Abstracts ; Chemical Reactions ; Clarivate Analytics Master Journal List ; Current Contents - Life Sciences ; Essential Science Indicators ; IF < 5 ; JCR ; NCBI Molecular Biology Database ; PubMed Central ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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