Molecular Dynamics Analysis of Clumping Factor A–Lipid Interactions for Staphylococcus aureus Nanovaccine Design
발표자
안동우 (KAIST)
연구책임자
남윤성 (한국과학기술원)
공동저자
안동우 (KAIST), 김정아 (한국과학기술원), 남윤성 (한국과학기술원)
초록
내용
Developing an effective vaccine against Staphylococcus aureus remains challenging, as no candidate has yet achieved clinical success. Clumping factor A (ClfA), a fibrinogen-binding protein, has emerged as a promising antigen for rational vaccine design. In this study, molecular dynamics simulations are used to explore protein–lipid interactions in a lipid nanovesicle system for ClfA delivery. Cationic 1,2-dioleoyl-3-trimethylammonium-propane (DOTAP) is introduced to enhance electrostatic interactions with anionic ClfA, while zwitterionic 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine (DOPE) is incorporated to facilitate endosomal escape. Comparative simulations across varying DOTAP-to-DOPE molar ratios elucidate the optimal lipid composition for vesicle stability by analyzing salt bridge formation at the protein–lipid interface. This work was supported by the National Research Foundation of Korea (NRF) funded by the Korea government (MSIT) (RS-2025-00516761).