Studyof Pharmaceutical Drugs Encapsulation Withinsurfactant Micellesby Molecular Computations

The surfactant micellar structures possess anunique ability to entrap hydrophobic molecules intheir interior. The entrapment occurs due to the favorable interactions of hydrophobic molecules with the hydrophobic core of the micelle. Such ability of surfactant micelles make them potentially useful in pharmaceutical and biotechnology applications. Here, we have utilized computational molecular simulations to understand the binding capacity of a sodium dodecyl sulfate surfactant micelle for capturing pharmaceutical drugs such as aspirin. We have observed that the empty micelle capture aspirin molecules from the surrounding water molecules due to the hydrophobic forces between the micelle and aspirin molecules