Optimizing saffron bioactive extraction with deep eutectic solvents

Area of Science:

• Green Chemistry
• Computational Chemistry
• Natural Product Extraction

Background:

• Saffron contains valuable bioactive compounds like crocins and safranal.
• Efficient extraction methods are crucial for obtaining these compounds sustainably.
• Deep eutectic solvents (DESs) are emerging as eco-friendly alternatives for extraction.

Purpose of the Study:

• To investigate the potential of six binary deep eutectic solvents for extracting saffron bioactive components using molecular dynamics (MD) simulation.
• To understand the interactions between DESs and saffron's bioactive molecules.
• To identify the most effective DES for specific carotenoid extraction.

Main Methods:

• Molecular dynamics (MD) simulations were employed to study six different binary eutectic solvents.
• Analysis of structural and surface characteristics of DESs and bioactive molecules.
• Calculation of interaction energy values to assess extraction efficiency.

Main Results:

• The interaction between DESs and bioactive molecules is influenced by their structural and surface properties.
• Caprylic acid (CAP) + DL-menthol (DLM) demonstrated superior performance in extracting α-Carotene (ACA), β-Carotene (BCA), and Zeaxanthin (ZEA).
• Specific interaction energy values were reported for the most effective solvent-solute pairs.

Conclusions:

• Deep eutectic solvents offer a versatile and green approach for saffron bioactive component extraction.
• The choice of solvent is critical and depends on the specific target compounds.
• This research opens new avenues for sustainable engineering and chemistry in natural product extraction.