Molecular dynamics study on encapsulation of ibuprofen and indomethacin in Triton X-100 micelles

Surfactants are widely used in biological applications including the extraction of proteins from cell membranes, the enhancement of the permeability of cell membranes¹ and the encapsulation of poorly soluble drug molecules². In this study, drug encapsulation capabilities of a non-ionic surfactant Triton X-100 were studied using molecular dynamics (MD) simulations. An all-atomic simulation has been performed in an aqueous solution of pre-assembled surfactants and drug molecules using the CHARMM force-field. The micelle becomes saturated with ibuprofen molecules after approximately around 50% of them are encapsulated within 50ns. Whereas the micelle does not get saturated with indomethacin until approximately 70% of the available molecules are encapsulated. Furthermore, the simulation shows that in the presence of drug molecules the semi-spherical micelle becomes increasingly rod-like in shape. More analysis shows that the volume as well as the surface area of the micelle expand significantly in the presence of indomethacin, and are fairly the same in the presence of ibuprofen.

[1] B. Mattei, R.B. Lira, K.R. Perez, and K.A. Riske Chemistry and Physics of Lipids, (2017), 202, 28-37.
[2] A.V. Solomonov, et al., Materials Science and Engineering: C, (2019) 99, 794-804.