In silico molecular interaction analysis of phytochemicals extracted from Ornithogalum narbonense flowers.

Abstract

This study used various assays to analyse the antioxidant activity and phenolic content of Ornithogalum narbonense flowers. The DPPH radical scavenging activity was found to have an IC₅₀ value of 1276.00 µg/mL, the iron chelating activity was 5.12 mg/mL, and the total flavonoid content was 33.14 mg QE/g extract ± 4.76. Gas chromatography analysis identified various bioactive compounds, with ethane, 1,1-diethoxy- being the most dominant at 52.87% of the total area. Molecular docking studies revealed that 3,5-Di-tert-butylphenol and 9-Octadecene exhibit significant binding affinity with human ferritin L chain (2FFX), suggesting their potential to influence iron chelation activity. Toxicity evaluations showed LD50 values of 800 mg/kg for 3,5-Di-tert-butylphenol and 2760 mg/kg for 9-Octadecene, categorising them into toxicity classes 4 and 5. Both compounds demonstrated minimal activity across various toxicity models. However, they displayed specific interaction profiles with targets such as Prostaglandin G/H Synthase 1 and Amine Oxidase A. In-silico cytotoxicity predictions highlighted the potential anticancer activity of 3,5-Di-tert-butylphenol against Hs 683 oligodendroglioma cells and 9-Octadecene against A2058 melanoma cells. These findings emphasise the anticancer potential of O. narbonense phytochemicals and the significance of molecular docking and toxicity profiling in drug discovery.