Molecular Binding of Catechins to Biomembranes: Relationship to Biological Activity

Molecular dynamics simulations were used to study the interactions of four green tea catechin compounds with lipid bilayers. Reported studies have shown that catechins are linked to beneficial health effects, specifically those related to interactions with the cell membrane. To better understand the molecular interaction of catechins with membranes, simulations were carried out of interactions of four catechin molecules [epicatechin (EC), epigallocatechin (EGC), epicatechin gallate (ECG), and epigallocatechin gallate (EGCG)] with a 1-palmitoyl-2-oleoylphosphatidylcholine (POPC) lipid bilayer. The simulations show that catechins possess a strong affinity for the lipid bilayer. Some are absorbed into the bilayer. The molecular structure and aggregated condition of the catechins significantly influences their absorption, as well as their ability to form hydrogen bonds with the lipid headgroups. Insight into these molecular interactions helps to distinguish the structure−function relationship of the catechins with lipid bilayers and provides a foundation for a better understanding of the role of catechins in biological processes.