Integrated in silico and experimental evaluation of enhanced antioxidant effects of Mentha species using mixture design methodology

Résumé

The search for strongly effective and safe antioxidants is still one of the most important objectives targeted by the food and pharmaceutical industry. The growing concerns about the risks posed by synthetic additives have led to research into natural sources of antioxidants, especially essential oils (EOs). The combination of different essential oils may amplify the free radical scavenging activity by introducing more diversity into the mixture of chemicals. In this research, we investigated the antioxidant activity of three essential oils derived from Mentha longifolia , Mentha aquatica , and Mentha suaveolens , individually and combined, by simplex lattice design. In vitro antioxidant activity was measured by DPPH, ABTS, and total antioxidant activity assays. Gas chromatography mass spectrometry analysis showed that peperitenone oxid was present at a high concentration of 40.10% and 14.36% in M. suaveolen and M. longifolia , respectively. Moreover, elemol and linalool were found at concentrations of 12.12% and 7.96%, followed by α-Terpineol at a concentration of 4.07%, in M. aquatica . The individual essential oils have been found to possess diverse levels of scavenging activity for DPPH, ABTS, and TAC. The optimal antioxidant mixture was found to be a mixture of 50% M. longifolia , 27% M. aquatica , and 23% M. suaveolens , based on the design approach, with the lowest IC 50 values of 50.22 μg/mL for DPPH, 11.90 μg/mL for ABTS, as well as the highest total antioxidant capacity 425.01 mg AAE/mL EO, showing less than 5% deviation from predicted values, indicating high model accuracy. According to the ADMET properties, the studied essential oils exhibit advantageous pharmacokinetic profiles and good oral bioavailability. The in silico prediction revealed that elemol showed the highest binding affinity toward the NADPH oxidase protein, supporting their potential applications in pharmaceuticals and other bioactive formulations.

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