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The aim was to identify natural molecules through an in-silico study that are characterized in the hydroalcoholic extract of Ocimum citriodorum and may have antioxidant effects, similar to experimental studies on mediating organic functions based on this interaction. According to HPLC-MS methodology, seven chemical constituents were identified, the majority of which was rosmarinic acid, accounting for 38.65%. Using in-silico activity, an active potential (Pa) of exactly 0.547 was determined for the hydroalcoholic extract of Ocimum citriodorum, identifying its antioxidant effect. As a comparison, the reliability of the in-silico study was verified in vitro. The extract also exhibited active antioxidant activity against the DPPH method with a 50% effective concentration (EC50) of 50.53 mg/L. Furthermore, based on the results of the similarity search, the Didactic Sequence (SD) was developed, addressing the topic of bioactive molecules and antioxidants, with the PASS Online server and Pubchem focused on the content of organic functions.