Dynamical and Structural Properties of Cytarabine in a Lipid Bilayer : A Molecular Dynamics Study

Cytarabin is a chemotherapy agent that has found use in the treatment of cancers of white blood cells such as acute myeloid leukemia. Molecular dynamics simulation was carried out to investigate the interaction between the anticancer drug cytarabine and a DOPC/Chol lipid bilayer. MD simulations allowed one to estimate the position, orientation, and dynamics of cytarabine molecules inside the membrane. Cytarabine molecule was found to reside in the phospholipid headgroup area in the bilayer. Additionally, we found among the functional groups of cytarabine, OH groups form maximum hydrogen bonds with both of the DOPC and Chol molecules, while N3 group forms minimum hydrogen bonds.