Chemical profiling and multitarget computational screening reveal bioactive phytochemical scaffolds from Echiochilon pauciflorum stocks ex wight

Abstract

Echiochilon pauciflorum (Boraginaceae) is an underexplored coastal medicinal plant. We combined GC–MS profiling, multitarget docking, ADMET prediction and cytotoxicity testing to prioritize its constituents. GC–MS analysis of aqueous, methanolic and ethanolic extracts and a hexane-trapped volatile fraction gave 271 peaks; after contaminant screening and grading of library matches, 44 compounds were tentatively identified as plausible plant metabolites, dominated by lupane- and oleanane-type triterpenoids, C13-norisoprenoids, phytosterols and Boraginaceae-type pyrrolizidine alkaloids. These compounds, together with those attributed to the species in the BIMP database (185 ligands in total), were docked against estrogen receptor α, progesterone receptor, EGFR, ALK and PARP1, and scores were ranked within each target. Four ligands, sitogluside, β-sitosterol and two spiro-bisnaphthalenes, ranked within the top 10% at two or more targets. In MTT assays (24 h), both extracts were weakly cytotoxic to A549 lung cancer cells (IC₅₀ > 1000 and 699 µg/mL), whereas HEK293 cells were more sensitive (IC₅₀ 48.1 and 36.4 µg/mL); the crude extracts were therefore not cancer-selective. The study provides a tentative chemical profile of E. pauciflorum and prioritized scaffolds for isolation and target-based testing.