Crocin-Phospholipid Complex: Molecular Docking, Molecular Dynamics Simulation, Preparation, Characterization, and...

Area of Science:

• Pharmacology
• Materials Science
• Biochemistry

Background:

• Crocin, a saffron carotenoid, offers significant pharmacological benefits.
• Instability and poor bioavailability limit crocin's pharmaceutical use.

Purpose of the Study:

• To develop a crocin-phospholipid complex (CPC).
• To evaluate the physicochemical properties and stability of CPC.

Main Methods:

• Molecular docking and dynamics simulations to determine optimal crocin-phospholipid ratios.
• Solvent evaporation method for CPC preparation.
• Characterization using XRD, FTIR, FE-SEM, NMR, and solubility studies.
• In vitro antioxidant activity assessment.

Main Results:

• The optimal crocin-phospholipid ratio (1:2) demonstrated high stability and hydrogen bond formation.
• FTIR and NMR confirmed crocin-phospholipid interactions, validating CPC formation.
• XRD and FE-SEM indicated reduced crocin crystallinity.
• Enhanced solubility in n-octanol confirmed increased lipophilicity.

Conclusions:

• Crocin-phospholipid complexation significantly improves crocin's physicochemical properties.
• This technique offers a promising strategy for enhancing crocin's pharmaceutical applications.