Authors: GAMZE BORA TATAR, TENZİLE DENİZ TOKLUMAN, KEMAL YELEKÇİ, HAYAT YURTER
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
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