Computer-Aided Discovery of Pentapeptide AEYTR as a Potent Acetylcholinesterase Inhibitor
One of the key targets in the drug development for potential Alzheimer’s disease (AD) therapeutics is the search for acetylcholinesterase enzyme (AChE) inhibitors. Very recently, a pentapeptide AEYTR was reported as a potential inhibitor for AChE. The peptide was identified in a retrospectively vali...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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Department of Chemistry, Universitas Gadjah Mada
2020-12-01
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| Series: | Indonesian Journal of Chemistry |
| Subjects: | |
| Online Access: | https://jurnal.ugm.ac.id/ijc/article/view/55447 |
| _version_ | 1818429098363453440 |
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| author | Enade Perdana Istyastono Vivitri Dewi Prasasty |
| author_facet | Enade Perdana Istyastono Vivitri Dewi Prasasty |
| author_sort | Enade Perdana Istyastono |
| collection | DOAJ |
| description | One of the key targets in the drug development for potential Alzheimer’s disease (AD) therapeutics is the search for acetylcholinesterase enzyme (AChE) inhibitors. Very recently, a pentapeptide AEYTR was reported as a potential inhibitor for AChE. The peptide was identified in a retrospectively validated virtual screening campaign, which was subsequently followed by 10 ns molecular dynamics (MD) simulations. The study aimed to characterize the structure and identify in vitro of AEYTR peptide as a potent acetylcholinesterase inhibitor. This article presents the structure characterization and the in vitro examination of the peptide as an AChE inhibitor, followed by MD simulations for 100 ns. The results show that the pentapeptide is a potent AChE inhibitor with an IC50 value in the picomolar range and stabilizes the enzyme during MD simulations. |
| first_indexed | 2024-12-14T15:12:07Z |
| format | Article |
| id | doaj.art-4f7cfb60a3264322ae554af77d7ab7bc |
| institution | Directory Open Access Journal |
| issn | 1411-9420 2460-1578 |
| language | English |
| last_indexed | 2024-12-14T15:12:07Z |
| publishDate | 2020-12-01 |
| publisher | Department of Chemistry, Universitas Gadjah Mada |
| record_format | Article |
| series | Indonesian Journal of Chemistry |
| spelling | doaj.art-4f7cfb60a3264322ae554af77d7ab7bc2022-12-21T22:56:29ZengDepartment of Chemistry, Universitas Gadjah MadaIndonesian Journal of Chemistry1411-94202460-15782020-12-0121124325010.22146/ijc.5544728771Computer-Aided Discovery of Pentapeptide AEYTR as a Potent Acetylcholinesterase InhibitorEnade Perdana Istyastono0Vivitri Dewi Prasasty1Faculty of Pharmacy, Sanata Dharma University, Paingan, Maguwoharjo, Depok, Sleman, Yogyakarta 55282, IndonesiaFaculty of Biotechnology, Atma Jaya Catholic University of Indonesia, Jakarta 12930, IndonesiaOne of the key targets in the drug development for potential Alzheimer’s disease (AD) therapeutics is the search for acetylcholinesterase enzyme (AChE) inhibitors. Very recently, a pentapeptide AEYTR was reported as a potential inhibitor for AChE. The peptide was identified in a retrospectively validated virtual screening campaign, which was subsequently followed by 10 ns molecular dynamics (MD) simulations. The study aimed to characterize the structure and identify in vitro of AEYTR peptide as a potent acetylcholinesterase inhibitor. This article presents the structure characterization and the in vitro examination of the peptide as an AChE inhibitor, followed by MD simulations for 100 ns. The results show that the pentapeptide is a potent AChE inhibitor with an IC50 value in the picomolar range and stabilizes the enzyme during MD simulations.https://jurnal.ugm.ac.id/ijc/article/view/55447acetylcholinesteraseshort peptidecomputer-aided discovery |
| spellingShingle | Enade Perdana Istyastono Vivitri Dewi Prasasty Computer-Aided Discovery of Pentapeptide AEYTR as a Potent Acetylcholinesterase Inhibitor Indonesian Journal of Chemistry acetylcholinesterase short peptide computer-aided discovery |
| title | Computer-Aided Discovery of Pentapeptide AEYTR as a Potent Acetylcholinesterase Inhibitor |
| title_full | Computer-Aided Discovery of Pentapeptide AEYTR as a Potent Acetylcholinesterase Inhibitor |
| title_fullStr | Computer-Aided Discovery of Pentapeptide AEYTR as a Potent Acetylcholinesterase Inhibitor |
| title_full_unstemmed | Computer-Aided Discovery of Pentapeptide AEYTR as a Potent Acetylcholinesterase Inhibitor |
| title_short | Computer-Aided Discovery of Pentapeptide AEYTR as a Potent Acetylcholinesterase Inhibitor |
| title_sort | computer aided discovery of pentapeptide aeytr as a potent acetylcholinesterase inhibitor |
| topic | acetylcholinesterase short peptide computer-aided discovery |
| url | https://jurnal.ugm.ac.id/ijc/article/view/55447 |
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