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...

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Autores principales:	Enade Perdana Istyastono, Vivitri Dewi Prasasty
Formato:	article
Lenguaje:	EN
Publicado:	Department of Chemistry, Universitas Gadjah Mada 2020
Materias:	acetylcholinesterase short peptide computer-aided discovery Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/4f7cfb60a3264322ae554af77d7ab7bc
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spelling	oai:doaj.org-article:4f7cfb60a3264322ae554af77d7ab7bc2021-12-02T14:00:19ZComputer-Aided Discovery of Pentapeptide AEYTR as a Potent Acetylcholinesterase Inhibitor1411-94202460-157810.22146/ijc.55447https://doaj.org/article/4f7cfb60a3264322ae554af77d7ab7bc2020-12-01T00:00:00Zhttps://jurnal.ugm.ac.id/ijc/article/view/55447https://doaj.org/toc/1411-9420https://doaj.org/toc/2460-1578One 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.Enade Perdana IstyastonoVivitri Dewi PrasastyDepartment of Chemistry, Universitas Gadjah Madaarticleacetylcholinesteraseshort peptidecomputer-aided discoveryChemistryQD1-999ENIndonesian Journal of Chemistry, Vol 21, Iss 1, Pp 243-250 (2020)
institution	DOAJ
collection	DOAJ
language	EN
topic	acetylcholinesterase short peptide computer-aided discovery Chemistry QD1-999
spellingShingle	acetylcholinesterase short peptide computer-aided discovery Chemistry QD1-999 Enade Perdana Istyastono Vivitri Dewi Prasasty Computer-Aided Discovery of Pentapeptide AEYTR as a Potent Acetylcholinesterase Inhibitor
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.
format	article
author	Enade Perdana Istyastono Vivitri Dewi Prasasty
author_facet	Enade Perdana Istyastono Vivitri Dewi Prasasty
author_sort	Enade Perdana Istyastono
title	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_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_sort	computer-aided discovery of pentapeptide aeytr as a potent acetylcholinesterase inhibitor
publisher	Department of Chemistry, Universitas Gadjah Mada
publishDate	2020
url	https://doaj.org/article/4f7cfb60a3264322ae554af77d7ab7bc
work_keys_str_mv	AT enadeperdanaistyastono computeraideddiscoveryofpentapeptideaeytrasapotentacetylcholinesteraseinhibitor AT vivitridewiprasasty computeraideddiscoveryofpentapeptideaeytrasapotentacetylcholinesteraseinhibitor
_version_	1718392198157828096

Computer-Aided Discovery of Pentapeptide AEYTR as a Potent Acetylcholinesterase Inhibitor

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