JURNAL KIMIA SAINS DAN APLIKASI
Vol 25, No 3 (2022): Volume 25 Issue 3 Year 2022

In Silico Screening of Cinnamon (Cinnamomum burmannii) Bioactive Compounds as Acetylcholinesterase Inhibitors

Zatta Yumni Ihdhar Syarafina (Department of Biochemistry, Faculty of Mathematics and Natural Sciences, IPB University, Bogor, 16680|IPB University|Indonesia)
Mega Safithri (Department of Biochemistry, Faculty of Mathematics and Natural Sciences, IPB University, Bogor, 16680|IPB University|Indonesia)
Maria Bintang (Department of Biochemistry, Faculty of Mathematics and Natural Sciences, IPB University, Bogor, 16680|IPB University|Indonesia)
Rini Kurniasih (Department of Biochemistry, Faculty of Mathematics and Natural Sciences, IPB University, Bogor, 16680|IPB University|Indonesia)



Article Info

Publish Date
31 Mar 2022

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.

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Journal Info

Abbrev

ksa

Publisher

Subject

Chemical Engineering, Chemistry & Bioengineering Chemistry Engineering

Description

urnal Kimia Sains dan Aplikasi (p-ISSN: 1410-8917) and e-ISSN: 2597-9914) is published by Department of Chemistry, Diponegoro University. This journal is published four times per year and publishes research, review and short communication in field of ...