title: [Pharmacophore identification of novel dual-target compounds targeting AChE and PARP-1].
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).
authors.forename: Xin-Lei
authors.initials: XL
authors.lastname: Guan
authors.forename: Feng-Chao
authors.initials: FC
authors.lastname: Jiang
authors.forename: Yue
authors.initials: Y
authors.lastname: Wang
authors.forename: Peng-Fei
authors.initials: PF
authors.lastname: Wu
authors.forename: Fang
authors.initials: F
authors.lastname: Wang
authors.forename: Jian-Guo
authors.initials: JG
authors.lastname: Chen
mesh_terms: D000110:Acetylcholinesterase / Q000378:metabolism; D002800:Cholinesterase Inhibitors / Q000494:pharmacology*; D017076:Computer-Aided Design; D055808:Drug Discovery / Q000379:methods*; D000067856:Poly(ADP-ribose) Polymerase Inhibitors
chemical_list: D002800:Cholinesterase Inhibitors; D000067856:Poly(ADP-ribose) Polymerase Inhibitors; D000110:Acetylcholinesterase