Dynamics of eugenol included in β‐cyclodextrin by nuclear magnetic resonance and molecular simulations

• Published in: Magnetic resonance in chemistry Vol. 62; no. 7; pp. 505 - 511
• Main Authors: Hernández‐Tanguma, Alejandro, Ariza‐Castolo, Armando
• Format: Journal Article
• Language: English
• Published: England Wiley Subscription Services, Inc 01-07-2024
• Subjects: Cyclodextrins; eugenol; inclusion complex; molecular dynamic; Molecular dynamics; NMR; Nuclear magnetic resonance; Physical properties; relaxation rate; β‐cyclodextrin; inclusion complex; relaxation rate; NMR; eugenol; molecular dynamic; β-cyclodextrin
• ISSN: 0749-1581; 1097-458X
• DOI: 10.1002/mrc.5439

Eugenol–β‐cyclodextrin complex has been widely used because of the enhanced stability and conservation of the properties of eugenol. Applications in food and health sciences have been shown previously, which makes this complex an excellent model to understand and develop methodologies for the analysis and prediction of physical properties. In this work, the dynamics of eugenol incorporated into β‐cyclodextrin are presented, using NMR relaxation rates, and the predictive capabilities of molecular dynamics simulations are discussed. Results show a hindered rotation of eugenol around the principal inertial axes when located inside β‐cyclodextrin. Moreover, a translational movement of the whole complex is demonstrated.
The molecular model represented correlates with the experimental observations and demonstrates the applicability of spin–pair analysis.