Phytochemical composition, antioxidant and antimicrobial activities of essential oils extracted from Emilia coccinea (Sims) G. Don using in-vitro and in-silico approaches

The phytochemical compositions and biochemical evaluation of essential oils (EOs) extracted from Emilia coccinea (Sims) G. Don (Asteraceae) leaves and roots grown in Nigeria were reported. Gas chromatography-flame ionization detector (GC-FID) and gas chromatography–mass spectrometry (GC–MS) techniques were used for the chemical analysis. Compounds derived from the GC–MS were molecularly docked against sterol 14-α-demethylase. Sixty-three compounds were discovered in the leaf and root of EOs, accounting for 100% of the total oil content. The EO from the leaf and root was dominated by α-terpinyl acetate (31.31%) and 1,8-cineole (21.42%) respectively. The EO exhibited strong antifungal and antioxidant effects. The in-silico analysis revealed that the bioactive compounds showed good binding affinity comparable to the co-crystalized ligand (voriconazole). The EOs of E. coccinea leaf and root hold promise for future application as nature-based antifungal and antioxidant agents.