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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: 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: 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

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.

IMPLEMENTASI PROGRAM EDUKASI PEMBUATAN OVITRAP UNTUK MENGENDALIKAN PERSEBARAN DBD DI DESA KEPEK KABUPATEN GUNUNG KIDUL Dwiastuti, Rini; Wira Waskitha, Stephanus Satria; Setyaningsih, Dewi; Estyaningrum, Immanuela Putri Maharani; Simamora, Santika Ria Br; Graselia, Dena; Sihombing, Indri Andini; Pasa, Lidwina Vivi Reinha
Jurnal Pengabdian Kesehatan Vol 8, No 4 (2025): Jurnal Pengabdian Kesehatan
Publisher : Lembaga Penelitian dan Pengabdian Masyarakat (LPPM) STIKES Cendekia Utama Kudus

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.31596/jpk.v8i4.587

Demam berdarah dengue (DBD) merupakan penyakit yang disebabkan oleh infeksi virus dengue yang ditularkan oleh nyamuk berjenis Aedes aegypti dan Aedes albopictus. Penyakit ini telah menjadi permasalahan kesehatan serius di beberapa wilayah di Indonesia, terutama di Kabupaten Gunung Kidul. Kabupaten ini telah ditinjau dalam mengupayakan penurunan angka kasus penderita DBD, terutama di Kecamatan Wonosari. Tujuan dari penelitian dan pengabdian kepada masyarakat ini adalah memberikan edukasi pencegahan DBD dan pelatihan pembuatan ovitrap sederhana kepada masyarakat di Desa Kepek, Wonosari, Gunung Kidul. Metode yang digunakan pada kegiatan ini adalah pemberian edukasi oleh dosen dari Fakultas Farmasi Universitas Sanata Dharma (FF USD) dan kader kesehatan dari Puskesmas Wonosari II. Evaluasi peningkatan pemahaman peserta dilakukan menggunakan nilai pre-test dan post-test yang diperoleh peserta selama sebelum dan sesudah pemaparan edukasi. Kegiatan dilanjutkan dengan pelatihan pembuatan ovitrap sederhana oleh peserta. Hasil pelaksanaan kegiatan menunjukkan bahwa tidak ada perbedaan nilai rata-rata antara nilai pre-test dan post-test yang didukung melalui pendekatan statisika uji t berpasangan (paired-t test) dengan tingkat kepercayaan sebesar 95%. Penelitian ini menduga bahwa peserta telah miliki pemahaman dasar terkait pencegahan DBD dan penerapan ovitrap sebelum pemberian edukasi diberikan yang ditunjukkan dengan relatif tingginya nilai rata-rata pre-test yang diperoleh. Meskipun demikian, kegiatan ini memiliki dampak dalam meningkatkan kesadaran masyarakat dalam mengupayakan penurunan angka kasus DBD melalui pendekatan yang sederhana. Kegiatan ini menyoroti bahwa kolaborasi antara FF USD dengan Puskesmas Wonosari II memiliki potensi program yang keberlanjutan dalam menurunkan angka kasus DBD di Gunung Kidul, khususnya di Desa Kepek.

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