Profiling Key Aroma Compounds of Senecio glaucus L. and Their Antimicrobial and Antioxidant Activities: Multiplex of GC-MS, NMR and In Silico Studies.

Senecio plants (Asteraceae) have been used to treat a wide range of ailments in traditional medicine. Current work has unveiled the identification of EO metabolites of collected S. glaucus from Egypt's Nile delta using GC-MS and GC-FID. Additionally, the antimicrobial activity has been investigated. Then, radical scavenging activity was evaluated using DPPH, ABTS, and metal chelating techniques. Also, the molecular docking studies were performed for the main compounds. Fifty components were identified within 98.80% of the total mass. Sesquiterpenes and monoterpenes constitute the main components. Dehyrofukinone (27.15%), 4,5-di-epi-aristolochene (10.27%), and p-cymene (4.77%) represented the most predominant constituents. The oil has showed remarkable antifungal activity against C. glabrata and C. albicans within the MIC and MFC values of 3.13 and 1.5 µg/ml-1 and 12.5 and 6.3 µg/ml-1, respectively. Also, this oil inhibited the growth of the tested bacteria with MIC ranging from 12.50-100 µg/ml-1. In comparison to ascorbic acid and Trolox, the EO had substantial scavenging activity of DPPH and ABTS radicals with IC50 values of 313.17, 493.83, and 47. µg/mL. Phytol revealed the best binding affinities toward the active sites of Gyrase B, α-sterol demethylase, and tyrosine kinase Hck with ΔG = -7.42, -7.78, and -7.44 kcal/mol, respectively.