volume 110, issue 1, P176-185 2021
DOI: 10.1016/j.xphs.2020.10.061
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Abstract: Molecular transport mechanisms of poorly soluble hydrophobic drug compounds to lipid membranes were investigated using molecular dynamics (MD) simulations. The model compound danazol was used to investigate the mechanism(s) by which bile micelles delivered it to the membrane. The interactions between lipid membrane and pure drug aggregatesdin the form of amorphous aggregates and nanocrystalsdwere also studied. Our simulations indicate that bile micelles formed in the intestinal fluid may facilitate danazol inc…

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