King's College London

Research portal

Structural Properties of Green Tea Catechins

Research output: Contribution to journalArticlepeer-review

Dominic Botten, Giorgia Fugallo, Franca Fraternali, Carla Molteni

Original languageEnglish
Pages (from-to)12860-12867
Number of pages8
JournalThe journal of physical chemistry. B
Issue number40
Published14 Sep 2015


  • acs%2Ejpcb%2E5b08737

    acs_2Ejpcb_2E5b08737.pdf, 5.34 MB, application/pdf

    Uploaded date:18 Mar 2016

    Version:Final published version

    Licence:CC BY

King's Authors


Green tea catechins are polyphenols which are believed to provide health benefits; they are marketed as health supplements and are studied for their potential effects on a variety of medical conditions. However, their mechanisms of action and interaction with the environment at the molecular level are still not well-understood. Here, by means of atomistic simulations, we explore the structural properties of four green tea catechins, in the gas phase and water solution: specifically, (-)-epigallocatechin-3-gallate, which is the most abundant, (-)-epicatechin-3-gallate, (-)-epigallocatechin-3-O-(3-O-methyl)-gallate, and (-)-epigallocatechin. We characterize the free energy conformational landscapes of these catechins at ambient conditions, as a function of the torsional degrees of freedom of the pholyphenolic rings, determining the stable conformers and their connections. We show that these free energy landscapes are only subtly influenced by the interactions with the solvent and by the structural details of the polyphenolic rings. However, the number and position of the hydroxyl groups (or their sustituents) and the presence/absence of the galloyl moiety have significant impact on the selected catechin solvation shells and hydrogen bond capabilities, which are ultimately linked to their ability to interact with and affect the biological environment.

Download statistics

No data available

View graph of relations

© 2020 King's College London | Strand | London WC2R 2LS | England | United Kingdom | Tel +44 (0)20 7836 5454