Antioxidant, Photoprotective, and Cytotoxic Activities of Tristaniopsis merguensis Leaf Fractions With Molecular Docking Study of Potential Fraction

This paper evaluated the essential phytochemical components of Tristaniopsis merguensis leaves and their antioxidant, photoprotective, and cytotoxic activities through experimental and molecular docking techniques. The antioxidant efficacy of n-hexane (HPF), ethyl acetate (EPF), and methanol (MPF) fractions was assessed using DPPH and ABTS tests. The photoprotective ability of T. merguensis components against UV damage was examined using an in vitro solar protection factor (SPF) assessment. In vitro cytotoxic studies were conducted on the MCF-7 breast cancer cell line, followed by molecular docking simulations against the HER-2 protein with TAK-285 as the native ligand. Meanwhile, phytochemical analysis was performed using LC-HRMS. The results showed that MPF exhibited very strong antioxidant activity with an IC50 value of 3.31 ± 0.06 mg/mL in DPPH and 13.745 ± 0.14 mg/mL in ABTS, while EPF demonstrated significant cytotoxic effects on MCF-7 cells with an IC50 value of 25.85 mg/mL. Both EPF and MPF displayed significant photoprotective properties, highlighting their potential in new formulation development. LC-HRMS analysis revealed the presence of several secondary metabolites. Asiatic acid (7) formed a stable protein-ligand complex with HER-2 protein, showing a binding energy of ¡9.1 kcal/mol, compared to the binding energy of the native ligand (TAK-285) at ¡5.87 kcal/mol. © 2024 University of Kerbala.