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

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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Bibliographic Details
Main Authors: Emre F. Bülbül, Jelena Melesina, Hany S. Ibrahim, Mohamed Abdelsalam, Anita Vecchio, Dina Robaa, Matthes Zessin, Mike Schutkowski, Wolfgang Sippl
Format: Article
Language:English
Published: MDPI AG 2022-04-01
Series:Molecules
Subjects:
docking
binding free energy
2-aminobenzamide
HDAC1
HDAC2
HDAC3 inhibitors
Online Access:https://www.mdpi.com/1420-3049/27/8/2526

Internet

https://www.mdpi.com/1420-3049/27/8/2526

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