Computer-aided Design of Chalcone Derivatives as Lead Compounds Targeting Acetylcholinesterase
Abstract: One of
well-established biological activities for chalcone derivatives is as
acetylcholinesterase inhibitors, which can be developed for the therapy of
Alzheimer’s disease. Assisted byretrospectively validated structure-based
virtual screening (SBVS) protocol to identify potent acetylcholinesterase inhibitors,
80chalcone derivatives were designed and virtually screened. The F-measure
value as the parameter of the predictive ability of the SBVS protocol developed
in the research presented in this article was 0.413, which was considerably
better than the original SBVS protocol (F-measure = 0.226). Among the screened
chalcone derivatives two were selected as potential lead compounds to
designpotent inhibitors for acetylcholinesterase:
3-[4-(benzyloxy)-3-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one(3k)
and 3-[4-(benzyloxy)-3-methoxyphenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one (4k).
Keywords: Computer-aided drug
design, virtual screening, chalcone derivatives, acetylcholinesterase,
Alzheimer’s disease
Author: Florentinus D. Octa
Riswanto, Maywan Hariono, Sri Hartati Yuliani, Enade Perdana Istyastono
Journal Code: jpfarmasigg170016
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