Phytochemical Analysis, In Vitro Anti-Inflammatory Activity, and In Silico Molecular Docking of the Essential Oil...

This investigation represents the first assessment of the phytochemical profile and biological properties of Munronia lancifolia essential oil. Extracted through hydro-distillation with a yield of 0.1%, the oil made up 57 identified constituents. The primary classes were oxygenated monoterpenes (0.67%), sesquiterpene hydrocarbons (9.41%), oxygenated sesquiterpenes (85.34%), and non-terpenic compounds (3.76%). Key components included 23 (1,5-epoxysalvial-4(14)-ene), 24 (spathulenol), 25 (caryophyllene oxide), 35 (isospathulenol), and 40 (valerianol) with high concentrations. The oil exhibited significant anti-inflammatory potential, as evidenced by nitric oxide suppression (IC₅₀ ≈ 53.0 ± 2.62 µg/mL), reduced TNF-α levels measured by ELISA, without inducing cytotoxic effect at 100 µg/mL, and bovine serum albumin denaturation-related protein damage (IC₅₀ ≈ 58.08 ± 2.45 µg/mL). The docking simulations were performed to assess the affinity of major compounds with the TNF-α binding site (PDB ID: 2AZ5), offering molecular insights into their prospective anti-inflammatory properties. Overall, these findings suggest this plant as a promising natural source for the inflammatory response.