Chemistry Department, Faculty of Science and Technology, UIN Sulthan Thaha Saifuddin, Jambi, 36361, Indonesia
BibTex Citation Data :
@article{JKSA79436, author = {Ayu Faadila and Wiji Utami and Aisyah Aisyah}, title = {STITCH Analysis, ADMET Profiling, Molecular Docking, DFT, and Molecular Dynamics of Compound from Eleutherine americana L. Merr as Cyclooxygenase-2 Inhibitor}, journal = {Jurnal Kimia Sains dan Aplikasi}, volume = {29}, number = {2}, year = {2026}, keywords = {Anti-inflammatory; Dayak Onion; COX-2; Molecular Docking; Molecular Dynamics}, abstract = { Dayak onion ( Eleutherine americana (L.) Merr) is known to have potential as an inflammatory pathway modulator as it contains active compounds such as eleutherine, isoleutherine, and eleutol. They are known to have anti-inflammatory, antioxidant, and anti-cancer activities. This study explored the potential of Eleutherine americana (L.) Merr bioactive compounds as COX-2 enzyme inhibitors using an in silico approach. The data were obtained using Lipinski’s rule of 5, ADMET profile prediction, molecular docking, and molecular dynamics simulation. The molecular docking results showed that eleutherin, isoeleutherin, and elecanacin had strong binding affinities of −8.09, −8.19, and −8.06 kcal/mol to the active site of COX-2 with amino acid residues SER530, ALA527, SER353, HIS90, PHE518, LEU384, and PHE381. Meanwhile, MD analysis showed that eleutherin formed stable RMSD Cα interactions at a distance of 1.4 Å for 100 ns with COX-2, while isoeleutherin showed slight fluctuations of 2.5 Å at 75 ns with an average radius of gyration of 24 Å. The findings demonstrate potential for further development, particularly in the exploration of new herbal-based drug discovery using Eleutherine americana (L.) Merr, and can be studied further in vitro and in vivo to validate the drug candidate as a COX-2 inhibitor in anti-inflammatory therapy. }, issn = {2597-9914}, pages = {132--148} doi = {10.14710/jksa.29.2.132-148}, url = {https://ejournal.undip.ac.id/index.php/ksa/article/view/79436} }
Refworks Citation Data :
Dayak onion (Eleutherine americana (L.) Merr) is known to have potential as an inflammatory pathway modulator as it contains active compounds such as eleutherine, isoleutherine, and eleutol. They are known to have anti-inflammatory, antioxidant, and anti-cancer activities. This study explored the potential of Eleutherine americana (L.) Merr bioactive compounds as COX-2 enzyme inhibitors using an in silico approach. The data were obtained using Lipinski’s rule of 5, ADMET profile prediction, molecular docking, and molecular dynamics simulation. The molecular docking results showed that eleutherin, isoeleutherin, and elecanacin had strong binding affinities of −8.09, −8.19, and −8.06 kcal/mol to the active site of COX-2 with amino acid residues SER530, ALA527, SER353, HIS90, PHE518, LEU384, and PHE381. Meanwhile, MD analysis showed that eleutherin formed stable RMSD Cα interactions at a distance of 1.4 Å for 100 ns with COX-2, while isoeleutherin showed slight fluctuations of 2.5 Å at 75 ns with an average radius of gyration of 24 Å. The findings demonstrate potential for further development, particularly in the exploration of new herbal-based drug discovery using Eleutherine americana (L.) Merr, and can be studied further in vitro and in vivo to validate the drug candidate as a COX-2 inhibitor in anti-inflammatory therapy.
Article Metrics:
Last update:
Last update: 2026-10-07 09:12:53
As an article writer, the author has the right to use their article for various purposes, including use by institutions that employ the author or institutions that provide funding for the research. These author rights are granted without special permission.
Authors who publish a paper in JKSA have broad rights to use their work for teaching and scientific purposes without the need to request permission, including: (i) teaching in the author's class or institution; (ii) presenting the work at meetings or conferences and distributing copies to participants; (iii) using the work in training conducted by the author or the author's institution; (iv) distributing copies to colleagues for research purposes; (v) using the work in the compilation of subsequent works by the author; (vi) including the work in a thesis or dissertation; (vii) reusing part of the article in another work, with appropriate citation; (viii) preparing derivative works, with appropriate citation; and (ix) voluntarily posting the work on open websites operated by the author or the author's institution for scientific purposes, in accordance with the CC BY-SA License.
Authors and readers may copy and redistribute the material in any medium or format, and may remix, transform, and build upon the material for any purpose, provided that they give appropriate credit by citing the article or its content, provide a link to the license, and indicate if changes were made.
The authors submitting a manuscript do so on the understanding that, if accepted for publication, the copyright of the article shall be assigned to Jurnal Kimia Sains dan Aplikasi (JKSA). Copyright encompasses the rights to reproduce and distribute the article in all forms and media, including reprints, photographs, microfilms, and any other similar reproductions, as well as translations.
Reproducing any part of this journal, storing it in a database, or transmitting it in any form or medium is permitted without written permission from JKSA. However, the original source must be properly cited in accordance with academic conventions.
JKSA, the Chemistry Department of Diponegoro University, and the Editor make every effort to ensure that no inaccurate, false, or misleading data, opinions, or statements are published in JKSA. However, the content of each article is the sole and exclusive responsibility of its authors.
The Copyright Transfer Form can be downloaded here: [Copyright Transfer Form - Indonesian] [Copyright Transfer Form - English]. The copyright form should bear the authors' original signatures and be sent to the Editor as a printed document, a scanned document sent via email, or by fax.
Prof. Adi Darmawan, Ph.D (Editor in Chief)
Editor in chief of Jurnal Kimia Sains dan Aplikasi (JKSA)
Chemistry Department, Faculty of Sciences and Mathematics, Diponegoro University
Visitor: View My Stats
Jurnal Kimia Sains dan Aplikasi is indexed in:
This work is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License.
