Post by Chris Lorenz
Professor of Computational Materials Science & Head of Department of Engineering at King's College London
I'm delighted to share our latest publication from the Lorenz Lab: "Drug-Dependent Modulation of Micelle Morphology and Encapsulation in Triton X-100 Systems" by Melissa Jade Mitchell, Hrachya Ishkhanyan (Computational Molecular Engineering Lab), Martin Ulmschneider and myself, recently published in Physical Chemistry Chemical Physics. Micelles are widely used as drug delivery vehicles because they can improve the solubility and bioavailability of poorly water-soluble therapeutics. However, the molecular factors that determine how different drugs interact with these nanoscale carriers remain incompletely understood. Using all-atom molecular dynamics simulations, we investigated the encapsulation of three therapeutically relevant molecules with very different physicochemical properties: aspirin, atenolol, and felodipine. Our results demonstrate that micelles are not passive containers. Instead, they dynamically adapt their structure and morphology in response to the drugs they carry. We show how hydrophobicity, polarity, molecular topology, and hydrogen-bonding capability influence both drug loading and micelle shape. Among the interesting findings, atenolol induced the greatest deformation of the micelle despite being the least hydrophobic molecule studied, highlighting the important role of interfacial interactions and molecular flexibility. Felodipine, in contrast, promoted more compact and spherical micelles while achieving the highest overall loading. The work provides new molecular-level insight into the physicochemical principles governing drug encapsulation in nonionic surfactant systems and further demonstrates how molecular simulation can be used as a predictive tool in the rational design of drug delivery formulations. Congratulations to Melissa on leading this work and to all of the co-authors for their contributions. Link: https://lnkd.in/eXCrrnqs #MolecularDynamics #DrugDelivery #ComputationalChemistry #SoftMatter #Biophysics #PhysicalChemistry #PCCP #KingsCollegeLondon #LorenzLab #CMEL
