Abstract
Tuberculosis, one of the fatal diseases, is caused by Mycobacterium tuberculosis (M. tb.). The most virulence factor of M. tb. is lipoarabinomannan (LAM), which is a glycolipid present in pathogen's cell envelope. LAM affects the host immune response by interfering host cell-signaling. Specifically, the mannose-cap (di-mannose) portion of LAM is responsible for inhibiting fusion of phagosome with lysosomes known as P-L fusion, which diminishes the ability of the host macrophages to kill the invading M. tb. The physical chemistry of the effects of mannose on lipid membrane has not been well characterized. Here, we conduct constant pressure all-atom replica exchange molecular dynamics simulations using CHARMM c36 force field to understand the interaction between di-mannose and membrane. Two types of lipid bilayers are considered: 1-palmitoyl-2-oleoyl-sn-phosphatidylcholine (POPC) and 1,2-dioleoyl-sn-phosphatidylcholine (DOPC). Through our simulations we are seeking answers to questions such as whether the mannose cap is preferred in solution or lipid-water interface and how does the mannose cap affect the membrane fluidity and other properties such as area per lipid and bilayer thickness. We present results that are based on two different di-mannose concentrations.
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