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

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Tatar G. B., Tokluman T. D., YELEKÇİ K., YURTER H.

TURKISH JOURNAL OF CHEMISTRY, vol.35, no.6, pp.861-870, 2011 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 35 Issue: 6
  • Publication Date: 2011
  • Doi Number: 10.3906/kim-1107-34
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, TR DİZİN (ULAKBİM)
  • Page Numbers: pp.861-870
  • Hacettepe University Affiliated: Yes


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.