Title page for ETD etd-04172009-155701


Type of Document Dissertation
Author Sirk, Timothy Wayne
Author's Email Address tsirk@vt.edu
URN etd-04172009-155701
Title A Molecular Dynamics Study on the Interaction of Tea Catechins and Theaflavins with Biological Membranes
Degree PhD
Department Mechanical Engineering
Advisory Committee
Advisor Name Title
Brown, Eugene F. Committee Co-Chair
Sum, Amadeu K. Committee Co-Chair
Bevan, David R. Committee Member
Huxtable, Scott T. Committee Member
Onufriev, Alexey V. Committee Member
Paul, Mark R. Committee Member
Keywords
  • Bilayer
  • Molecular Dynamics
  • Polyphenol
  • Theaflavin
  • Catechin
Date of Defense 2009-04-03
Availability unrestricted
Abstract
Molecular dynamics simulations were performed to study the interactions of bioactive catechins and theaflavins commonly found in tea with lipid bilayers, as a model for cell membranes. Previously, multiple experimental studies rationalized the anticarcinogenic, antibacterial, and other beneficial effects of these compounds in terms of physicochemical molecular interactions with cell membranes. To contribute toward understanding the molecular role of tea polyphenols on the structure of cell membranes, simulation results are presented for seven catechins and three theaflavins in lipid bilayer systems which are both pure (POPC) and representative of HepG2 cancer cells (POPC and POPE). Our simulations show that the catechins and theaflavins evaluated have a strong affinity for the lipid bilayer \textit{via} hydrogen bonding to the bilayer surface, with many of the catechins able to penetrate beneath the surface. Epigallocatechin-gallate (EGCG) and Theaflavin-3,3'-digallate showed the strongest interaction with the lipid bilayers based on the number of hydrogen bonds formed with lipid headgroups. The simulations also provide insight into the functional characteristics of the tea compounds that distinguish them as effective compounds to potentially alter the lipid bilayer properties. The results on the hydrogen-bonding effects may contribute to a better understanding of proposed multiple molecular mechanisms of the action of catechins and theaflavins in microorganisms, cancer cells, and tissues.
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