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All Journal Journal of Food and Pharmaceutical Science PROSIDING SEMINAR NASIONAL Jurnal Ilmiah Farmasi Jurnal Riset Kimia INDONESIAN JOURNAL OF PHARMACY Jurnal Farmasi Sains dan Komunitas Unnes Science Education Journal Jurnal Farmasi Galenika (Galenika Journal of Pharmacy) JSFK (Jurnal Sains Farmasi & Klinis) Jurnal Pengabdian Kesehatan Masyarakat Journal of Food and Pharmaceutical Sciences
Enade Perdana Istyastono
Faculty Of Pharmacy, Sanata Dharma University, Yogyakarta, Indonesia.
Humanities Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Dentistry Education Environmental Science Health Professions Immunology & microbiology Materials Science & Nanotechnology Medicine & Pharmacology Neuroscience Nursing Public Health Social Sciences Veterinary

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Journal : Journal of Food and Pharmaceutical Science

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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
Interaction Dynamics of Caffeine in the Human Acetylcholinesterase Binding Pocket Wiranata, Bonifacius Ivan; Istyastono, Enade Perdana
Journal of Food and Pharmaceutical Sciences Vol 13, No 1 (2025): 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.16533

Abstract

Alzheimer’s disease (AD) cases are increasing in Indonesia, with no effective therapy due to multiple hypotheses about its causes. The cholinergic hypothesis, focusing on acetylcholinesterase (ACHE) inhibition, is a key therapeutic approach. Caffeine, a natural compound, shows a potent activity as an AChE inhibitor. This study used computational methods to investigate the interaction dynamics of caffeine with the AChE’s active site. This study performed 100 redocking simulations of donepezil to validate the docking protocol followed by 100 molecular docking simulations of caffeine. The 50-ns molecular dynamics (MD) production phase simulations of donepezil and caffeine were performed to study the interaction dynamics, such as conformational stability and binding free energies. The interaction hotspots during the simulations were identified using PyPLIF HIPPOS. Our findings reveal that caffeine interacted in the active site during the simulations and the importance of Glu202 and Phe338 in helping caffeine reside within the esteratic site of AChE.
Co-Authors Agnes Mutiara Kurniawan Agustina Setiawati Ardine, Glory Ivana Berlina, Violita Yessi Chrisanti, Marcella Widya David Chandra Putra Dina Christin Ayuning Putri Eko Yuliyanto Eko Yuliyanto, Eko Evy Fenny Veronica Felicia Felicia Felicia Fraulein Setiawan Fitria Fatichatul Hidayah Fitria Fatichatul Hidayah Florentinus Dika Octa Riswanto Gani, Michael Gani, Michael Raharja Gusti Ayu Intan Puspita Dewi Krisantia, Herluin Sekar Kristina, Natalia Liliana Liliana Mark, Julyus Jason Maywan Hariono Michael Raharja Gani Nugraha, Gerry Octa Riswanto , Florentinus Dika Pramono, Zita Dhirani Prasetyo, Chrisologus Ivan Rekso, Putri Ayu Dharmo reza eka putra Riandono, Fransiscus Deddy Sri Hartati Yuliani Titien Siwi Hartayu Waskitha, Stephanus Satria Wira Windah, Axl Laurens Lukas Wira Waskitha, Stephanus Satria Wiranata, Bonifacius Ivan Yosef Wijoyo Yosef Wijoyo, Yosef