Lipid-based nanosystems have a large potential for efficient and targeted delivery of anticancer drugs with limited water solubility and major side effects upon direct administration. Sterically stabilized phospholipid micelles (SSM), composed of PEGylated phospholipids, are particularly promising drug delivery nano-vehicles [1]. We model drug-loaded SSM nanomedicines by atomistic molecular dynamics simulations to predict the ability of SSM to carry and deliver anticancer drugs. We evaluate the Gibbs free energy profiles for typical anticancer drugs as a function of their distance from the micelle center. We show that SSM may accommodate drugs either at the periphery of the hydrophobic (alkane) and hydrophilic (PEGylated) regions or in a limited amount in the hydrophobic micelle core. Micelle loading capacities and drug retention times during nanomedicine circulation are predicted from the free energy profiles. [1] A. Krishnadas, I. Rubinstein, H. Onyuksel, Pharmaceutical Research 20, 297, (2003).

Molecular dynamics simulations of lipid-based nanomedicines: Drug solubilization in PEGylated phospholipid nanocarriers

239th National Meeting (2010)

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