A Competition between Relative Stability and Binding Energy in Caffeine Phenyl-Glucose Aggregates: Implications in Biological Mechanisms

A Competition between Relative Stability and Binding Energy in Caffeine Phenyl-Glucose Aggregates: Implications in Biological Mechanisms

Hydrogen bonds and stacking interactions are pivotal in biological mechanisms, although their proper characterisation within a molecular complex remains a difficult task. We used quantum mechanical calculations to characterise the complex between caffeine and phenyl-β-D-glucopyranoside, in which sev...

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Bibliographic Details
Main Authors: Camilla Calabrese, Ander Camiruaga, Maider Parra-Santamaria, Luca Evangelisti, Sonia Melandri, Assimo Maris, Imanol Usabiaga, José A. Fernandez
Format: Article
Language:English
Published: MDPI AG 2023-02-01
Series:International Journal of Molecular Sciences
Subjects:
caffeine
sugars
quantum mechanical calculations
UV/IR spectroscopy
noncovalent interactions
Online Access:https://www.mdpi.com/1422-0067/24/5/4390

Internet

https://www.mdpi.com/1422-0067/24/5/4390

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