Pharmacophore identification of novel dual-target compounds targeting AChE and PARP-1 / 药学学报
Acta Pharmaceutica Sinica
; (12): 819-823, 2014.
Article
in Zh
| WPRIM
| ID: wpr-245009
Responsible library:
WPRO
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).
Full text:
1
Index:
WPRIM
Main subject:
Pharmacology
/
Acetylcholinesterase
/
Cholinesterase Inhibitors
/
Computer-Aided Design
/
Drug Discovery
/
Poly(ADP-ribose) Polymerase Inhibitors
/
Metabolism
/
Methods
Type of study:
Diagnostic_studies
Language:
Zh
Journal:
Acta Pharmaceutica Sinica
Year:
2014
Type:
Article