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All Journal Jurnal Farmasi Sains dan Komunitas
Krisantia, Herluin Sekar
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Medicine & Pharmacology

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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 Kristina, Natalia Mark, Julyus Jason Prasetyo, Chrisologus Ivan Wira Waskitha, Stephanus Satria Wiranata, Bonifacius Ivan