Computer-aided Design of Chalcone Derivatives as Lead Compounds Targeting Acetylcholinesterase
| Main Authors: | Riswanto, Florentinus D. Octa; Faculty of Pharmacy, Sanata Dharma University, Yogyakarta, Indonesia., Hariono, Maywan; Faculty of Pharmacy, Sanata Dharma University, Yogyakarta, Indonesia., Yuliani, Sri Hartati; Faculty of Pharmacy, Sanata Dharma University, Yogyakarta, Indonesia., Istyastono, Enade Perdana; Faculty of Pharmacy, Sanata Dharma University, Yogyakarta, Indonesia. |
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| Format: | Article info application/pdf eJournal |
| Bahasa: | eng |
| Terbitan: |
Faculty of Pharmacy Universitas Gadjah Mada, Yogyakarta, Skip Utara, 55281, Indonesia
, 2017
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| Subjects: | |
| Online Access: |
http://indonesianjpharm.farmasi.ugm.ac.id/index.php/3/article/view/1182 http://indonesianjpharm.farmasi.ugm.ac.id/index.php/3/article/view/1182/811 |
Daftar Isi:
- 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).