Pharmacophore identification of novel dual-target compounds targeting AChE and PARP-1.
- Author:
Xin-Lei GUAN
;
Feng-Chao JIANG
;
Yue WANG
;
Peng-Fei WU
;
Fang WANG
;
Jian-Guo CHEN
- Publication Type:Journal Article
- MeSH:
Acetylcholinesterase;
metabolism;
Cholinesterase Inhibitors;
pharmacology;
Computer-Aided Design;
Drug Discovery;
methods;
Poly(ADP-ribose) Polymerase Inhibitors
- From:
Acta Pharmaceutica Sinica
2014;49(6):819-823
- CountryChina
- Language:Chinese
-
Abstract:
Multi-target drugs attract increasing attentions for the therapy of complicated neurodegenerative diseases. In this study, a computer-assisted strategy was applied to search for multi-target compounds by the pharmacophore matching. This strategy has been successfully used to design dual-target inhibitor models against both the acetylcholinesterase (AChE) and poly (ADP-ribose) polymerase-1 (PARP-1). Based on two pharmacophore models matching and physicochemical properties filtering, one hit was identified which could inhibit AChE with IC50 value of (0.337 +/- 0.052) micromol x L(-1) and PARP-1 by 24.6% at 1 micromol x L(-1).
