An innovative tool called PASS Online was developed to predict the biological activity spectra of organic compounds based on their structural formulas, covering more than 4,000 types of biological activity with an average accuracy greater than 95%. Thus, the objective was to evaluate the antioxidant potential of organic molecules from the synergistic hydroalcoholic extract of Aloe vera and Syzygium aromaticum, by in silico study, seeking to establish a relationship with experimental studies for teaching Organic Functions based on this interaction.