Antioxidant, photoprotective, and cytotoxic activities of Tristaniopsis merguensis leaf fractions with molecular docking study of potential fraction

Through experimental along with molecular docking techniques of potential fraction, this study intended to evaluate the essential phytochemical elements of Tristaniopsis merguensis leaflets as well as potential antioxidant, photoprotective, along with cytotoxic activities. The DPPH and ABTS tests were used to evaluate the antioxidant efficacy of the n-hexane (HPF), ethyl acetate (EPF), and methanol (MPF) fractions. Using an in-vitro solar protection factor (SPF) assessment, the photoprotective ability of T. merguensis components against UV damage was examined. Subsequently, invitro cytotoxic research were carried out against MCF-7 cell line (breast cancer line) assay. This was followed by molecular docking stimulation testing against HER-2 protein through in-silico of potential cytotoxic fraction and phytochemical analysis of potential fraction using LC-HRMS instrument. Based on the results, MPF was categorized as having a very strong antioxidant activity with an IC50 value of 3.31 ± 0.06 μg/mL, whereas EPF showed a significant cytotoxic impact targeting MCF-7 malignant cells at an IC50 value of 25.85 μg/mL.Photoprotective abilities of EPF and MPF showed significant value in the development of new formulation sources. The existence of several secondary metabolites was also demonstrated by the LC-HRMS analytical findings. Asiatic acid (7) showed stable protein-ligand complex interaction with HER-2 protein at binding energy -9.1 kcal/mol. The binding energies of asiatic acid were -5.87 kcal/mol as well as -9.1 kcal/mol, respectively, lower than those of the natural ligand (3rcd).