Molecular Design and Experimental Study of Deep Eutectic Solvents Extraction of Polydatin from <i>Polygonum cuspidatum</i>

H NMR, and molecular dynamics simulations. The primary driving force underlying the extraction of PLD via Bet-Gly interactions is hydrogen bonding. And the most negative interaction energy between PLD and Bet-Gly reached -994.72 kcal/mol, whereas the highest hydrogen bond abundance (36.05%) was observed between PLD and Gly. Moreover, the DES-based extract exhibited excellent antioxidant activity, noncytotoxicity, and superior stability, which offer compelling evidence for its safe and effective application in multiple biomedical domains. Hence, this study provided a robust theoretical foundation for advancing the rational design of DES and the sustainable application of excess plant resources.