In silico evaluation of Centella asiatica compounds as potential antidepressant agents
Full Text (PDF)
Atthaphon Konyanee 1 , Auemphon Mordmuang 1 , Pimol Kanchalearnpong 2 * , Lavanya Goodla 3 , Weeratian Tawanwongsri 4
More Detail
1 Department of Medical Science, School of Medicine, Walailak University, Nakhon Si Thammarat, THAILAND2 Division of Child and Adolescent Psychiatry, Department of Psychiatry, School of Medicine, Walailak University, Nakhon Si Thammarat, THAILAND3 Department of Biochemistry and Molecular Biology, School of Medicine, University of New Mexico, Albuquerque, NM, USA4 Division of Dermatology, Department of Internal Medicine, School of Medicine, Walailak University, Nakhon Si Thammarat, THAILAND* Corresponding Author

Abstract

Major depressive disorder remains a major public health challenge, and plant-derived compounds may provide promising lead structures for antidepressant drug discovery. This study evaluated the predicted interactions of asiatic acid, madecassic acid, and madasiatic acid from Centella asiatica (C. asiatica) with serotonin 1A, dopamine D2, dopamine D3, and mu-opioid receptors (MORs). Molecular docking protocols were validated by redocking co-crystallized ligands, while drug-likeness, oral bioavailability, pharmacokinetic properties, and toxicity were assessed using established in silico tools. Madasiatic acid showed the most favorable predicted binding to serotonin 1A and dopamine D2 receptors, whereas asiatic acid showed the strongest predicted binding to dopamine D3 receptors and moderate binding to MORs. The three C. asiatica-derived compounds generally met common drug-likeness criteria and showed moderate predicted intestinal absorption, possible blood-brain barrier penetration, and no predicted human ether-à-go-go-related gene II inhibition or hepatotoxicity. These findings support further molecular dynamics, receptor-binding, functional, pharmacokinetic, and in vivo validation.

Keywords

License

This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Article Type: Original Article

ELECTRON J GEN MED, Volume 23, Issue 5, October 2026, Article No: em751

https://doi.org/10.29333/ejgm/19440

Publication date: 27 Sep 2026

Article Views: 12

Article Downloads: 6

Open Access References How to cite this article