ABSTRACT:
Adenomyosis is a chronic gynecological condition marked by inflammation, tissue remodeling, and immune Adenomyosis is a chronic gynecological disorder characterized by inflammation, immune dysregulation, and extracellular matrix remodeling. This study investigates the therapeutic potential of asiaticoside, a triterpenoid saponin from Centella asiatica, using an integrative in silico approach involving ADMET prediction, network pharmacology, molecular docking, and molecular dynamics simulations. Among six major triterpenoids, asiatic acid and madecassic acid showed favorable pharmacokinetic properties, while asiaticoside, despite poor solubility and absorption, demonstrated promising bioactivity, likely due to in vivo hydrolysis into active aglycones. Protein data mining from the DisGeNET database using adenomyosis-related keywords identified 261 shared genes, with CCL2, CXCL2, MMP1, TP53, and NF-?B1 emerging as key targets. GO and KEGG enrichment highlighted involvement in inflammatory, apoptotic, and immune signaling pathways. Molecular docking revealed that asiaticoside binds moderately to CCL2 (–4.27 kcal/mol), CXCL2 (–3.85 kcal/mol), and MMP1 (–4.17 kcal/mol) via hydrogen bonds and hydrophobic interactions. Molecular dynamics simulations over 50 ns confirmed stable binding of asiaticoside to CCL2, particularly in residues critical for chemokine signaling and monocyte recruitment. These findings suggest that asiaticoside may act as a multi-target anti-inflammatory agent, modulating chemokines and MMPs in adenomyosis. Further experimental validation is required to confirm its efficacy and safety for clinical applications.