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

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

TURKISH JOURNAL OF CHEMISTRY, cilt.35, sa.6, ss.861-870, 2011 (SCI İndekslerine Giren Dergi) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 35 Konu: 6
  • Basım Tarihi: 2011
  • Doi Numarası: 10.3906/kim-1107-34
  • Sayfa Sayıları: ss.861-870


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.