Saponin Penetration and Interactions with Membranes
Abstract
The saponin QS21 has been used and studied for years as an adjuvant agent to improve vaccines for both humans and animals. However, how the saponin interacts with the membrane and itself remains poorly understood. We studied the QS21-A majority isomer using all-atom classical molecular dynamics simulations in model bilayers composed of cholesterol and either DOPC or DPPC. As this is one of the few computational studies on QS21-A, we had very few resources to compare our results to. Nevertheless, we were able to gain insight into possible configurations that QS21-A takes after penetration, the effect of the bilayer on QS21-A micelle formation, as well as hydrogen bonding and radius of gyration. We hope that our results will help with the development of better drugs and vaccines, but more work is needed to verify these results and understand both isomers.