J. Correa-Basurto et al. / European Journal of Medicinal Chemistry 40 (2005) 732–735
735
Hence, is demonstrated that the compounds here pre-
sented have a direct relationship between the inhibitory
potency onAChE and the steric and electronic effects, judged
by the data obtained in both molecular dynamics and dock-
ing simulations. The utility of the combination of the molecu-
lar dynamics and docking of the ligand may be summarized
as follows: (a) first, the behavior of the compound in water
let us know the molecular topology at the entrance to the active
site, obtaining an approximation of the best conformational
state and (b) flexible docking simulations let us know how
the molecules would behave inside the active site.
vak Republic for the fellowship granted during the academic
year 2003–2004.
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