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

Abstract: 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.