Research on drug candidate anticholinesterase molecules from Achillea biebersteinii Afan. using by molecular docking and in vitro methods

Sevindik H. G., GÜVENALP Z., Yerdelen K. O., YUCA H., DEMİREZER L. Ö.

MEDICINAL CHEMISTRY RESEARCH, vol.24, no.11, pp.3794-3802, 2015 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 24 Issue: 11
  • Publication Date: 2015
  • Doi Number: 10.1007/s00044-015-1423-8
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.3794-3802
  • Hacettepe University Affiliated: Yes


Quercetin-7-O-beta-D-glucoside (1) and patuletin-7-O-beta-D-glucoside (2) isolated from Achillea biebersteinii and different extracts of aerial parts of the plant were investigated for antioxidant and anticholinesterase effects. The ethyl acetate extract possessed the highest inhibitory activity against acetylcholinesterase (67.2 +/- A 1.32 %), whereas it showed lower inhibitory activity against butyrylcholinesterase (50.3 +/- A 1.03 %) as compared with neostigmine (100 %), at 200 mu g/mL. Compound 2 exhibited the strongest inhibition to acetylcholinesterase and compound 1 did so to butyrylcholinesterase with IC50 values of 1.77 and 2.24 A mu M, respectively. Additionally, compound 1 showed the strongest antioxidant capacity. Docking simulations revealed that compounds 1 and 2 targeted both the catalytic and the peripheral active sites of acetylcholinesterase and butyrylcholinesterase with many hydrogen bond interactions. The ethyl acetate extract has the richest phenolic content (205.7 GAE/mg ext), and the best antioxidant capacity results were observed with it among the tested extracts. The mean amount of total flavonoids was 3.39 % (calculated as rutin).