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.
TATAR, GAMZE BORA; TOKLUMAN, TENZİLE DENİZ; YELEKÇİ, KEMAL; and YURTER, HAYAT
"Power of inhibition activity screening and 3D molecular modeling approaches in HDAC 8 inhibitor design,"
Turkish Journal of Chemistry: Vol. 35:
6, Article 4.
Available at: https://journals.tubitak.gov.tr/chem/vol35/iss6/4