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As a functional extraction medium, natural deep eutectic solvents (NADESs) can dissolve various plant metabolites. Those solvents provide untapped potential for creating novel green extracts with distinctive phytochemical signatures and unique biological activities. This is particularly relevant given the rising need for eco-friendly and sustainable skin care products. The main aim of this work was to optimize the most efficient natural deep eutectic solvents (NADESs) for extracting bioactives from 18 medicinal herbs applicable to the cosmetic industry. Selection of the most potent herbs involved assessing their conventional extracts for tyrosinase inhibition, antioxidant activity, and keratinocyte cytotoxicity. Moreover, we analyzed the phenolic profile using ultra-high-pressure liquid chromatography/mass spectrometry (UHPLC/MS) and spectrophotometric assays such as total phenolic (TPC) and flavonoid content (TFC). Using the COSMO-RS method, we modeled the solubility of 12 phenolics in 64 virtual NADESs and selected the 7 most promising ones for further experimental validation. NADESs, including betaine-urea, betaine-proline, and betaine-lysine, were computationally chosen and demonstrated the highest levels of TPC and antioxidative capacity, as confirmed by in vitro assays. The proposed combination of NADES herbal extracts represents a promising natural constituent for the cosmetic industry. [ABSTRACT FROM AUTHOR]