Metabolomic profiling and anti-inflammatory activity of Blumea balsamifera: Insights from in silico and in vitro studies

Blumea balsamifera is a medicinal plant with recognized anti-inflammatory properties. This study employed both LC-HRMS and GC-MS to comprehensively profile its ethanolic extract. Distinct analytical objectives were pursued: LC-HRMS was used for untargeted metabolomic profiling, identifying 134 bioactive compounds, including fatty acyls and flavonoids. GC-MS, in contrast, focused on detecting volatile constituents, which resulted in the identification of proximadiol, a major sesquiterpenoid. Proximadiol was detected in B. balsamifera from the Ie-Jue geothermal area and confirmed by both analytical techniques. In silico analysis highlighted cytokine-mediated signaling and the JAK-STAT pathway as pivotal mechanisms, with proximadiol demonstrating strong binding interactions with interleukin-related targets. Molecular docking results were further supported by protein stability analyses, reinforcing its potential role in modulating inflammatory processes. Protein denaturation and inhibition assays confirmed significant anti-inflammatory activity of the extract, comparable to aspirin, with IC 50 values of 103.85 ppm for the denaturation assay and 97.23 ppm for the inhibition assay, respectively. The combination of computational predictions, protein stability data, and in vitro anti-inflammatory assays provides strong evidence for the bioactivity of B. balsamifera , supporting the need for further pharmacological and clinical evaluation.