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All Journal Jurnal Farmasi Sains dan Komunitas Jurnal Lentera Farma
Windah, Axl Laurens Lukas
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Medicine & Pharmacology

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Journal : Jurnal Farmasi Sains dan Komunitas

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Computational Studies of Donepezil and Acetylcholinesterase Dynamics Interactions Windah, Axl Laurens Lukas; Istyastono, Enade Perdana
Jurnal Farmasi Sains dan Komunitas (Journal of Pharmaceutical Sciences and Community) Vol 21, No 1 (2024)
Publisher : Sanata Dharma University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24071/jpsc.006967

Abstract

Donepezil is an acetylcholinesterase (AChE) inhibitor commonly used as an anti-dementia medication for patients with Alzheimer's Disease. This research aims to determine the stability of each enantiomer R and S of donepezil as an AChE inhibitor using molecular dynamics (MD) simulations. The MD simulations were performed on a Cloud Protein Simulator (CPS) with YASARA-Structure as the main software and PyPLIF HIPPOS as the software to identify protein-ligand interactions. The MD simulations were performed in three replications of 50 ns for each enantiomer complexed to AChE. The stabilities of the AChE-donepezil complexes were analyzed by assessing the root-mean-squared deviation (RMSD) values of the AChE backbone atoms (RMSDBb) and the ligand (RMSDLigMov) during the last 5 ns of simulation time. The dynamics of the protein-ligand interactions were also analyzed during the last 5 ns. The results of these MD simulations indicate that the S-donepezil serves as a better AChE inhibitor compared to the R-donepezil. 
Co-Authors Enade Perdana Istyastono Gayatri Citraningtyas Jayanto, Imam Lambey, Juan Sebastian