Exploration of the Chemical Components and Biological Activities of Hippophae salicifolia Extracts: In Vitro, Molecular Docking, and MD Simulation Approaches

Hippophae salicifolia, commonly known as sea buckthorn, is native to the Indian Himalayan region. This study is the first to comprehensively assess the phytochemical profile and biological activities of H. salicifolia leaves extracted through maceration, infusion, and percolation (Soxhlet apparatus) methods. The extracts were analyzed for total flavonoid and phenolic content. Percolation extract exhibits the highest flavonoid content (35.66 ± 0.81 mg RE/g) and the infusion extract shows the highest phenolic content (163.55 ± 1.49 mg GAE/g). UHPLC–MS/MS profiling identified 57 phytoconstituents, including phenolic compounds, alkaloids, fatty acids, and miscellaneous metabolites. Antioxidant activities were assessed using DPPH, ABTS, CUPRAC, FRAP, PBD, and MCA assays, with maceration extracts demonstrating superior activity in most assays. Enzyme inhibitory studies revealed significant AChE, BChE, tyrosinase, α-amylase, and α-glucosidase inhibition by maceration and percolation extracts. In silico molecular docking and dynamics studies provided insights into the stable interactions of bioactive compounds, such as quercetin, myricetin, kaempferol, and linoleic acid, with target proteins (AChE, amylase, BChE, glucosidase, and tyrosinase). These results underline the therapeutic potential of H. salicifolia leaves for functional food and the nutritional development with effects on improving the socioeconomic conditions of the Himalaya communities.