Preparation, Characterization and Molecular Dynamics Simulation of Rutin-Cyclodextrin Inclusion Complexes

Area of Science:

• Pharmaceutical Science
• Materials Science
• Computational Chemistry

Background:

• Rutin, a natural flavonoid, has limited medical and food applications due to poor water solubility.
• Cyclodextrin encapsulation is a method to improve drug solubility.
• Investigating cyclodextrin complexation with rutin is crucial for enhancing its bioavailability.

Purpose of the Study:

• To investigate the encapsulation of rutin with different cyclodextrins (beta-cyclodextrin, HP-beta-cyclodextrin, DM-beta-cyclodextrin).
• To characterize the formation and properties of rutin-cyclodextrin inclusion complexes.
• To evaluate the encapsulation efficiency of various cyclodextrins for rutin.

Main Methods:

• Preparation of inclusion complexes using freeze-drying.
• Characterization via FTIR, XRD, DSC, and UV-Vis spectroscopy.
• Molecular dynamics simulations using MS2018 and AutoDock 4.0 for binding energy and solubility parameter calculations.

Main Results:

• Phase solubility studies confirmed a 1:1 stoichiometric inclusion complex, significantly increasing rutin solubility.
• Experimental and simulation data indicated that rutin/DM-beta-cyclodextrin exhibited the best encapsulation effect.
• Molecular dynamics simulations provided insights into binding energies, hydrogen bonding, and radial distribution functions.

Conclusions:

• DM-beta-cyclodextrin is the most effective cyclodextrin for encapsulating rutin among the tested variants.
• The combination of experimental and simulation methods provides a comprehensive understanding of rutin-cyclodextrin interactions.
• Enhanced solubility and encapsulation of rutin via DM-beta-cyclodextrin holds promise for pharmaceutical and food applications.