Phytochemical Profiling and In Silico Evaluation of Phenolic Compounds From <i>Asphodelus ramosus</i> L.: Antioxidant Activity, Molecular Docking, Dynamics, and ADMET Insights

Abstract

In this study, phenolic extracts from the aerial parts of Asphodelus ramosus L. were evaluated. Chemical composition analysis using LC-MS/MS revealed chlorogenic acid as the primary component in all extracts, with concentrations of 1970.370, 284.951, and 33 078.623 µg/g in the methylene dichloride (ArMDE), ethyl acetate (ArEAE), and n-butanol (ArBE) extracts, respectively. The total phenolic content (TPC) was highest in ArBE, followed closely by ArEAE, whereas ArMDE exhibited the lowest TPC. Similarly, the total flavonoid content (TFC) followed the same trend, with ArBE containing the highest level, followed by ArEAE and then ArMDE. The antioxidant activity was assessed in vitro using six different methods. Notably, in the DPPH^• scavenging assay and the phenanthroline method, ArEAE exhibited the highest inhibitory activity. Conversely, ArMDE demonstrated the greatest activity in the ABTS^•+ assay but was the least active in the DPPH^•, galvinoxyl radical (GOR), cupric reducing antioxidant capacity (CUPRAC), ferric reducing antioxidant power (FRAP), and phenanthroline assays. In the GOR and CUPRAC assays, ArBE showed the highest activity. These results were compared to antioxidant standards, namely, BHA, BHT, α-tocopherol, ascorbic acid, and Trolox. In the FRAP assay, ArBE exhibited a value of A0.50 at 14.77 ± 0.28 µg/mL, surpassing the standard α-tocopherol, which had an A0.50 of 34.93 ± 2.38 µg/mL. Computational studies were conducted to describe the structure-activity relationship, employing molecular docking to explore the interactions of the identified compounds with the active site. Additionally, molecular dynamics (MD) simulations were used to assess the stability of the derivatives upon interaction with the active site. Finally, ADMET prediction analysis was employed to evaluate the clinical viability of the identified compounds, confirming that they exhibit favorable drug-likeness properties.