Comparative Phytochemical Profiling and In-Silico Analysis of Bioactive Metabolite from Pergularia daemia

Pergularia daemia, commonly known as the Hair Knot Plant, is a perennial twining herb traditionally used for treating liver disorders and inflammatory conditions. This study investigated the phytochemical composition of different plant parts leaves, stems, flowers, and fruits through qualitative and quantitative screening, GC-MS analysis, and molecular docking. Phytochemical assays revealed the presence of flavonoids, tannins, alkaloids, glycosides, saponins, and terpenoids, with high levels of flavonoids (up to 48.33%) and tannins (98 μg/mL) in leaves and flowers. GC-MS analysis identified numerous bioactive compounds, including β-sitosterol, stigmasterol, α-amyrin, lupeol, palmitic acid, linolenic acid, proceroside, and loliolide compounds associated with antioxidant, anti-inflammatory, hepatoprotective, and antimicrobial activities. Among these, α-amyrin, a major triterpenoid with strong anti-inflammatory potential, was subjected to in silico docking against TGF-β (PDB ID: 1TGK). The docking results showed a binding affinity of –6.9 kcal/mol, indicating stable interaction primarily through hydrophobic forces. This molecular interaction supports the potential role of α-amyrin in modulating inflammatory pathways. Overall, the findings validate the traditional use of P. daemia and highlight its promise as a source of phytotherapeutics, particularly for liver and inflammatory disorders.