Unveiling Metabolite Compounds and Anti-Inflammatory Properties from Chromolaena odorata in Three Geothermal Areas

Abstract

One of the medicinal plants commonly used as traditional medicine due to its anti-inflammatory properties is Chromolaena odorata (L). As invasive plants have the ability to tolerate heat in extreme heat conditions, the underlying processes that explain their anti-inflammatory actions remain unclear. This study investigates the potential targets of C. odorata from three geothermal areas (Ie-Brôuk, Ie-Jue, and Ie-Seu’um) in Aceh Province, as anti-inflammatory using network pharmacology and molecular docking. C. odorata was extracted using an ethanol solvent and further analyzed using gas chromatography-mass spectroscopy. The antioxidant capacity of each plant was examined using 2,2-diphenyl-1-picrylhydrazyl-hydrate (DPPH)-scavenging with dose-response models. Next, the structure of metabolite compounds was characterized using cluster analysis with the FragFP descriptor. Targets for the identified compounds were predicted, and protein-protein interaction networks were constructed. To better understand the biological roles of intersecting genes, pathway enrichment analyses were performed using Gene Ontology and the KEGG pathway. The results showed that ethanolic extract of C. odorata from Ie-Seu'um, Ie-Jue, and Ie-Brouk had DPPH-scavenging values of 46.84, 44.79, and 95.78 ppm, respectively. From network pharmacology perspective, this study highlights the intricate molecular interactions involved, focusing on inhibitory protein kinases and their associated genes. The molecular docking analysis underscores the therapeutic potential of C. odorata ethanolic extracts, especially those from the Ie-Brôuk area, which contain active compounds such as sakuranin, lupeol, and β-stigmasterol has highest binding-free energy value. This study offers insightful information about the anti-inflammatory properties of C. odorata, paving the way for further research and potential therapeutic applications.