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All Journal Journal of Food and Pharmaceutical Science Jurnal Farmasi Sains dan Komunitas Journal of Food and Pharmaceutical Sciences
Wira Waskitha, Stephanus Satria
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Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Immunology & microbiology Materials Science & Nanotechnology Medicine & Pharmacology Neuroscience

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Molecular Docking Study of Caffeic Acid as Acetylcholinesterase Inhibitor Wira Waskitha, Stephanus Satria; Istyastono, Enade Perdana; Octa Riswanto , Florentinus Dika
Journal of Food and Pharmaceutical Sciences Vol 11, No 3 (2023): J.Food.Pharm.Sci
Publisher : Integrated Research and Testing Laboratory (LPPT) Universitas Gadjah Mada

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.22146/jfps.7665

Abstract

Abstract: Acetylcholinesterase (AChE) receptor is a receptor that has been widely used as a potential drug target for Alzheimer's disease. Caffeic acid is a phenolic compound that had been experimentally proven to be an inhibitor of AChE. In this study, 100 molecular docking simulations were performed to study the interaction of caffeic acid in inhibiting AChE. The molecular docking simulations were performed using YASARA software with an in-house developed plug-in. Redocking results showed that there were 99 out of 100 docking poses had an RMSD value of ≤ 2.000 Å, which indicated that the molecular docking procedure could be used for further processes. The molecular docking of caffeic acid showed that all docking poses had an RMSD value of ≤ 2.000 Å relative to the best pose of the first simulation, revealing that there was only one dominant docking pose in the AChE active site. Caffeic acid interacted favorably in the AChE active site with binding energy of about -8.022 kcal/mol. Its interactions were stabilized by hydrophobic and pi-anion interactions, in which some of the interactions resemble the same interaction of the native ligand. Keywords: Acetylcholinesterase, Alzheimer's disease, caffeic acid, molecular docking
Molecular Docking Study of Caffeic Acid as Acetylcholinesterase Inhibitor Wira Waskitha, Stephanus Satria; Istyastono, Enade Perdana; Octa Riswanto , Florentinus Dika
Journal of Food and Pharmaceutical Sciences Vol 11, No 3 (2023): J.Food.Pharm.Sci
Publisher : Integrated Research and Testing Laboratory (LPPT) Universitas Gadjah Mada

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.22146/jfps.7665

Abstract

Abstract: Acetylcholinesterase (AChE) receptor is a receptor that has been widely used as a potential drug target for Alzheimer's disease. Caffeic acid is a phenolic compound that had been experimentally proven to be an inhibitor of AChE. In this study, 100 molecular docking simulations were performed to study the interaction of caffeic acid in inhibiting AChE. The molecular docking simulations were performed using YASARA software with an in-house developed plug-in. Redocking results showed that there were 99 out of 100 docking poses had an RMSD value of ≤ 2.000 Å, which indicated that the molecular docking procedure could be used for further processes. The molecular docking of caffeic acid showed that all docking poses had an RMSD value of ≤ 2.000 Å relative to the best pose of the first simulation, revealing that there was only one dominant docking pose in the AChE active site. Caffeic acid interacted favorably in the AChE active site with binding energy of about -8.022 kcal/mol. Its interactions were stabilized by hydrophobic and pi-anion interactions, in which some of the interactions resemble the same interaction of the native ligand. Keywords: Acetylcholinesterase, Alzheimer's disease, caffeic acid, molecular docking
Caffeine and Caffeic Acid as Acetylcholinesterase Inhibitors: In Silico Perspectives Wira Waskitha, Stephanus Satria; Wiranata, Bonifacius Ivan; Mark, Julyus Jason; Krisantia, Herluin Sekar; Kristina, Natalia; Ardine, Glory Ivana; Prasetyo, Chrisologus Ivan; Gani, Michael Raharja; Riswanto, Florentinus Dika Octa; Istyastono, Enade Perdana
Jurnal Farmasi Sains dan Komunitas (Journal of Pharmaceutical Sciences and Community) Vol 22, No 2 (2025)
Publisher : Sanata Dharma University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24071/jpsc.009687

Abstract

Alzheimer's disease (AD) has been recognized as a significant issue affecting population health globally and tended to increase over the years. The utilization of natural products for AD treatments has been widely studied, which possibly offers better outcomes with minimum side effects. Coffee consumption has been subjected as a lifestyle propensity, which offers beneficial advantages including reducing the risk of AD. Bioactive natural compounds contained in coffee such as caffeine and caffeic acid have been experimentally proven to be acetylcholinesterase (AChE) inhibitors, a pivotal target enzyme for AD treatments. This research aimed to explore the dynamics interactions of caffeine and caffeic acid in the AChE active site using the in silico approach. In this study, 100 redocking and docking simulations were implemented before the molecular dynamics (MD) simulations. The 55-ns MD simulations of huprine X, caffeine, and caffeic acid were implemented to study the dynamics interactions. Conformational stability, free energies of binding, and interaction hotspots were identified during the simulations. Our findings informed that caffeine interacted in the active site during the simulations, revealing the importance of the imidazole ring in maintaining the interactions. In contrast, caffeic acid interacted longer in the plausible allosteric site, forming ionic, hydrogen bonds, and aromatic interactions.
Co-Authors Ardine, Glory Ivana Enade Perdana Istyastono Florentinus Dika Octa Riswanto Gani, Michael Raharja Krisantia, Herluin Sekar Kristina, Natalia Mark, Julyus Jason Octa Riswanto , Florentinus Dika Prasetyo, Chrisologus Ivan Wiranata, Bonifacius Ivan