Please use this identifier to cite or link to this item: http://dx.doi.org/10.25673/118903
Title: Molecular modeling and design of selective histone deacetylase 11 (HDAC11) inhibitors
Author(s): Baselious, FadyLook up in the Integrated Authority File of the German National Library
Referee(s): Sippl, WolfgangLook up in the Integrated Authority File of the German National Library
Schutkowski, Mike
Barinka, Cyril
Granting Institution: Martin-Luther-Universität Halle-Wittenberg
Issue Date: 2025
Extent: 1 Online-Ressource (xvi, 23 Seiten, 61 verschieden gezählte Seiten, Seite 26-108)
Type: HochschulschriftLook up in the Integrated Authority File of the German National Library
Type: PhDThesis
Exam Date: 2025-01-08
Language: English
URN: urn:nbn:de:gbv:3:4-1981185920-1208594
Abstract: Histone deacetylase 11 (HDAC11) has emerged as an interesting target for potential treatment of various diseases including cancer and metabolic diseases. This work focuses on the modelling, design and development of novel selective HDAC11 inhibitors. Since there are no crystal structures for HDAC11 reported so far, an AlphaFold2 model of HADC11 was optimized and used to study the reported HDAC11 inhibitors. The optimized model was used in a virtual screening workflow to identify new selective ligand. Furthermore, the model was employed for the structure-based design of novel selective inhibitor. The deigned and the identified compounds were synthesized and showed promising activity and selectivity. Finally, a ligand-based virtual screening workflow employing a classification model was developed and applied to identify potential HDAC11 inhibitors.
URI: https://opendata.uni-halle.de//handle/1981185920/120859
Open Access: Open access publication
License: In CopyrightIn Copyright
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