Optimizing saffron bioactive extraction with deep eutectic solvents

Saffron is a rich collection of bioactive components including safranal, crocins, crocetin, essential oils, picrocrocins, etc. The extraction method plays a significant role in obtaining these bioactive compounds. Efficacious extraction of bioactive components must meet the green chemistry requirements for environment-friendly, safety, little impurities, economic, and efficiency. Experimental studies have demonstrated that deep eutectic solvents exhibit high efficiency in extracting phenolic compounds from saffron. Specifically, the using Choline chloride (CHO) as hydrogen bond acceptor has shown excellent extraction efficiency under laboratory conditions, confirming its strong capability in recovering valuable bioactive compounds. In this study, the possibility of extracting saffron bioactive components using six different binary eutectic solvents has been investigated through molecular dynamics (MD) simulation. The results of this study showed that the structural and surface characteristics of Deep Eutectic Solvents (DESs) and bioactive molecules affect the type and strength of their interactions. Based on interaction energy values, Caprylic acid (CAP) + DL-menthol (DLM) solvent had the best performance in extracting bioactive components α-Carotene (ACA), β-Carotene (BCA), and Zeaxanthin (ZEA) with energy values - 134.349, - 137.136, and - 143.676 kJ/mol respectively. Accordingly, it is suggested that any type of solvent is not suitable for extracting active compounds. The results of this study show that deep eutectic solvents as green and versatile solvents can open a new promising window for research in sustainable engineering and chemistry.