Article Per Year (5 Year)
p-Index From 2021 - 2026
0.23
P-Index
This Author published in this journals
All Journal JURNAL KIMIA SAINS DAN APLIKASI
Ayu Faadila
Chemistry Department, Faculty of Science and Technology, UIN Sulthan Thaha Saifuddin, Jambi, 36361|UIN Sulthan Thaha Saifuddin|Indonesia
Chemical Engineering, Chemistry & Bioengineering Chemistry Engineering

Published : 1 Documents Claim Missing Document
Claim Missing Document
Check
Articles

Found 1 Documents
Search

 1 
STITCH Analysis, ADMET Profiling, Molecular Docking, DFT, and Molecular Dynamics of Compound from Eleutherine americana L. Merr as Cyclooxygenase-2 Inhibitor Ayu Faadila; Wiji Utami; Aisyah Aisyah
Jurnal Kimia Sains dan Aplikasi Vol 29, No 2 (2026): Volume 29 Issue 2 Year 2026
Publisher : Chemistry Department, Faculty of Sciences and Mathematics, Diponegoro University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.14710/jksa.29.2.132-148

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.
Co-Authors Aisyah Aisyah Wiji Utami