Phytochemical profiling, antioxidant potential, and in silico evaluation of Carica papaya seed oil

Carica papaya seeds, traditionally used in folk medicine, have garnered scientific interest due to their potential therapeutic properties. The study investigates the antioxidant potential and compound composition of Carica papaya seed oil. Utilizing GC–MS analysis, we identified 42 significant compounds in the n-hexane fraction of the oil, with notable constituents including benzyl nitrile (3.43 %), pentadecanoic acid 14-methyl-methyl ester (5.23 %), and n-hexadecanoic acid (7.11 %). The antioxidant activity of the oil was assessed using DPPH radical scavenging assays, revealing a maximum inhibition activity of 61.13 % at a concentration of 100 mg/mL, compared to 76.23 % for the standard vitamin C. For further precise binding pose predictions, Schrödinger's Glide module was used for molecular docking. Docking scores and molecular interaction profiles were used to evaluate binding interactions after the produced ligands were docked into the receptor grid. The greatest docking score (−6.657) was shown by 6-chloro for 5B6N, 1H-Indole-2-carboxylic acid, which formed hydrogen bonds with PHE 207 and VAL 187, two essential residues for ligand stabilization. Further, the molecular dynamics simulation study disclosed that the complexes of the relatively active phytoconstituents with the target structures were stable. These findings highlight the therapeutic potential of Carica papaya seed oil as a natural antioxidant, suggesting its viability for further research and application in health-related fields.