Potential Use of Vitex agnus-castus Hydroalcoholic Extract for Cosmetic Applications: In Vitro, In Silico, and Formulation Investigations

: This work aimed to valorize Vitex agnus-castus by evaluating the biological and cosmetic potential of its hydroalcoholic leaf extract. The study encompassed phytochemical profiling, assessment of antioxidant and antibacterial activities, and the formulation of a topical cream incorporating the extract. Phytochemical screening demonstrated a substantial presence of tannins, flavonoids, alkaloids, coumarins, triterpenes, and anthocyanins. Quantitative analysis indicated high levels of total phenolics, flavonoids, and flavonols. GC-MS analysis further supported the extract's rich chemical composition. The extract exhibited notable antioxidant activity, particularly in the phenanthroline and ABTS•+ assays. Also, it demonstrated significant in vitro efficacy against Bacillus subtilis and Staphylococcus aureus. To elucidate the antibacterial mechanism, molecular docking was conducted targeting enoyl-acyl carrier protein reductase (FabI). Among the eleven identified phytochemicals, phytol, palmitic acid, and linolenic acid showed the highest binding affinities. Phytol exhibited the strongest interaction with S. aureus FabI (-7.6 kcal/mol), while palmitic acid was most active against B. subtilis FabI (-7.0 kcal/mol), suggesting their potential as FabI-targeting antibacterial agents. Furthermore, the extract displayed a promising sun protection factor (30.84 ± 0.21), justifying its incorporation into a topical cream formulation. These results highlight the multifunctional properties of V. agnus-castus and its potential use in both pharmaceutical and cosmetic applications.