Pharmacophore identification of novel dual-target compounds targeting AChE and PARP-1

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 bythe 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 twopharmacophore models matching and physicochemical properties filtering, one hit was identified which could inhibit AChE with IC₅₀ value of (0.337 ± 0.052) μmol·L^-1 and PARP-1 by 24.6% at 1 μmol·L^-1.