Docking, Binding Free Energy Calculations and In Vitro Characterization of Pyrazine Linked 2-Aminobenzamides as Novel Class I Histone Deacetylase (HDAC) Inhibitors

Class I histone deacetylases, HDAC1, HDAC2, and HDAC3, represent potential targets for cancer treatment. However, the development of isoform-selective drugs for these enzymes remains challenging due to their high sequence and structural similarity. In the current study, we applied a computational ap...

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Autors principals: Emre F. Bülbül, Jelena Melesina, Hany S. Ibrahim, Mohamed Abdelsalam, Anita Vecchio, Dina Robaa, Matthes Zessin, Mike Schutkowski, Wolfgang Sippl
Format: Artigo
Idioma:Inglês
Publicat: MDPI AG 2022-04-01
Col·lecció:Molecules
Matèries:
docking
binding free energy
2-aminobenzamide
HDAC1
HDAC2
HDAC3 inhibitors
Accés en línia:https://www.mdpi.com/1420-3049/27/8/2526
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