<![CDATA[Conventional extraction of natural products frequently relies on hazardous organic solvents, driving the need for sustainable alternatives. This study aimed to develop an eco-friendly extraction protocol for Apium graveolens bioactive compounds using ultrasound-assisted Natural Deep Eutectic Solvents (NaDES), and to evaluate their anti-breast cancer potential in-silico. Green solvents were synthesized using choline chloride (hydrogen bond acceptor) and lactic or malic acid (hydrogen bond donors) at a 1:1 molar ratio, diluted with 100% v/v distilled water. Phytochemical characterization via LC-MS/MS confirmed the efficient extraction of secondary metabolites, specifically capturing characteristic flavone markers such as luteolin and apigenin. Subsequent network pharmacology analysis via PASS Online prioritized estrogen-dependent breast cancer pathways. Molecular docking against Estrogen Receptor Alpha (ERα) revealed that while traditional flavones provided baseline chemopreventive interactions, complex hit metabolites exhibited exceptional binding affinities. Top candidates from the lactic and malic acid extracts demonstrated robust binding energies across five ERα crystal structures: PDB IDs 3ERT (-10.49 kcal/mol), 7TE7 (-11.13 kcal/mol), 2OUZ (-10.80 kcal/mol), 4XI3 (-11.66 kcal/mol), and 5W9D (-11.94 kcal/mol). These findings substantiate that ultrasonic NaDES extraction preserves the pleiotropic structural diversity of Apium graveolens, yielding potent multi-target ERα inhibitors that warrant further preclinical investigation.]]>
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