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All Journal JURNAL KIMIA SAINS DAN APLIKASI
Zatta Yumni Ihdhar Syarafina
Department of Biochemistry, Faculty of Mathematics and Natural Sciences, IPB University, Bogor, 16680|IPB University|Indonesia
Chemical Engineering, Chemistry & Bioengineering Chemistry Engineering

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Journal : JURNAL KIMIA SAINS DAN APLIKASI

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In Silico Screening of Cinnamon (Cinnamomum burmannii) Bioactive Compounds as Acetylcholinesterase Inhibitors Zatta Yumni Ihdhar Syarafina; Mega Safithri; Maria Bintang; Rini Kurniasih
Jurnal Kimia Sains dan Aplikasi Vol 25, No 3 (2022): Volume 25 Issue 3 Year 2022
Publisher : Chemistry Department, Faculty of Sciences and Mathematics, Diponegoro University

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (467.877 KB) | DOI: 10.14710/jksa.25.3.97-107

Abstract

Alzheimer’s is a progressive and neurodegenerative disease that mainly affects people aged 65 years and older. The pathophysiology of Alzheimer’s is possibly related to the depletion of the neurotransmitter acetylcholine (ACh) due to beta-amyloid plaques and neurofibrillary tangles. Secondary metabolites found in cinnamon bark (Cinnamomum burmannii) have the potential as anticholinesterases to treat Alzheimer’s symptoms. This study aimed to identify the potency of bioactive compounds from cinnamon bark as AChE inhibitors in silico through analysis of binding energy, inhibition constants, and types of interactions. The research was conducted by screening virtually 60 test ligands using the PyRx program and molecular docking using the Autodock Tools program. The results of the ligand-receptor interaction analysis showed that 12 of the 15 tested ligands had potential as AChE inhibitors. Epicatechin and medioresinol are the ligands with the best potential for AChE inhibition with affinity close to the natural ligand or donepezil. Epicatechin has a binding energy of −10.0 kcal/mol and inhibition constant of 0.0459 M, with four hydrogen bonds and seven hydrophobic bonds. Meanwhile, medioresinol has −9.9 kcal/mol binding energy and inhibition constant of 0.0543 M, with one hydrogen bond and thirteen hydrophobic bonds.
Co-Authors Maria Bintang Mega Safithri Rini Kurniasih, Rini