Sentot Joko Raharjo1, 2 
,
Ernanin Dyah Wijayanti1, 2,
Dewi Ratih Tirto Sari2, 3,
Yantty Maryanty4,
Ita Trisnowati5
For correspondence:- Sentot Raharjo Email: sentotjoko@poltekkespim.ac.id Tel:+62341491132
Received: 8 January 2025 Accepted: 22 August 2025 Published: 31 August 2025
Citation: Raharjo SJ, Wijayanti ED, Sari DR, Maryanty Y, Trisnowati I. 1,8-cineole in Java cardamom essential oil selectively inhibits orexin receptors (OX1R/OX2R): Molecular docking and dynamics. Trop J Pharm Res 2025; 24(8):985-993 doi: https://dx.doi.org/10.4314/tjpr.v24i8.3
© 2025 The authors.
This is an Open Access article that uses a funding model which does not charge readers or their institutions for access and distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0) and the Budapest Open Access Initiative (http://www.budapestopenaccessinitiative.org/read), which permit unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited..
Purpose: To determine the insomnia therapeutic potential of compounds contained in Java cardamom essential oil (JCEO) by targeting orexin-1/2 (OX-1/OX-2) receptors using molecular docking and dynamics. Methods: Forty compounds from GC-MS analysis of Java cardamom essential oil were retrieved from the database, docked with orexin-1 and 2 receptors, and their interactions analyzed. Molecular dynamics simulations were carried out to study the inhibitor binding interactions of the compounds with the best docking score using OpenMM in Google Colab. Results: Java cardamom essential oil compounds are bound to the sites where native ligands bind on orexin-1 (OX-1) and orexin-2 (OX-2) receptors. The binding affinity of JCEO compounds tends to be relatively selective towards orexin-2 (OX2R). 1,8-cineole is the best in its selectivity towards orexin-2 and the most stable. Conclusion: 1,8-cineole in JCEO could treat insomnia through selective inhibition of OX2R.
Fulltext in PDF