Power of inhibition activity screening and 3D molecular modeling approaches in HDAC 8 inhibitor design

Authors : Gamze Bora Tatar, Tenzile Deniz Tokluman, Kemal Yelekçi

Pages : 861-870

Doi:10.3906/tar-1204-8

View : 17 | Download : 8

Publication Date : 9999-12-31

Article Type : Makaleler

Abstract :In-vitro inhibition activity screening and in-silico 3D molecular modeling approaches are important tools for design and development of specific histone deacetylase (HDAC) inhibitors. The objective of this study was to investigate the consistency between these 2 approaches. The HDAC 8 inhibition activities of 8 randomly selected different carboxylic acid derivatives were screened and in-vitro experimental results were compared with in-silico molecular modeling calculations. This study demonstrated that there is no sole gold standard technique for inhibitor design, and it was concluded that a combination of molecular modeling and activity screening assays will ensure more comprehensive and dependable results.
Keywords : Carboxylic acids, HDAC 8 inhibitor, activity screening, 3D molecular modeling