This study uses all-atom molecular dynamics simulations to examine how Triton X-100 micelles — a nonionic surfactant system — interact with three small-molecule drugs chosen for their contrasting physicochemical properties: aspirin, atenolol, and felodipine. The simulations revealed that drug-micelle interactions are predominantly governed by the hydrophilic head groups of Triton X-100, with limited penetration into the hydrophobic core, and that aromatic and polar functional groups drive both drug–drug and drug–surfactant interactions.
The three drugs behaved quite differently inside the micelle. Atenolol showed the highest encapsulation within the micelle core, while felodipine achieved the greatest overall encapsulation, in line with each drug's hydrophobicity as measured by its log P value. Drug loading also reshaped the micelles themselves, with atenolol-loaded systems showing the most pronounced deviation from a spherical form. Together, these findings advance the molecular-level understanding of nonionic surfactant micelles as drug carriers and offer a comparative framework for the rational design of tailored drug delivery systems. The paper was accepted in June 2026 in Physical Chemistry Chemical Physics by Mitchell, Ishkhanyan, Ulmschneider, and Lorenz.
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June 10, 2026