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The objective was to identify, through an in silico study, natural molecules characterized in the hydroalcoholic extract of Ocimum citriodurum in the laboratory that could act by antioxidant action, resembling experimental studies for teaching Organic Functions based on this interaction.According to HPLC-MS methodology, 7 chemical constituents were identified, most of which is rosmarinic acid, corresponding to 38.65%. Thus, with in silico activity, the active potential (Pa) determined for the hydroalcoholic extract of Ocimum citriodurum was exactly 0.547, thus identifying the antioxidant action in it. In comparison, the reliability of the in silico study was verified in vitro. The extract also showed active antioxidant activity against DPPH method, with a 50% efficient concentration (EC50) of 50.53 mg/L. In addition, through the results of the similarity search, the Teaching Sequence (SD) was developed by addressing the topic of bioactive molecules and antioxidants with the PASS Online and Pubchem server addressed to the content of Organic Functions.