Abstract
We report here experimental (FTIR) results and molecular dynamics simulations of the interactions of acetogenins with artificial lipid bilayers. FTIR results indicated that acetogenins interact to different extents with the phosphate and carbonyl groups of membranes in the liquid crystalline state. In this work, molecular dynamics simulations of annonacin ( 1) and rolliniastatin-1 ( 2) in a fully hydrated POPC bilayer were performed in order to investigate the effects caused by these compounds on the hydration patterns surrounding the headgroups of the lipid membrane. Our results enhanced the understanding of the action mechanism of acetogenins in the membrane environment.
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