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. Author manuscript; available in PMC: 2021 Sep 25.
Published in final edited form as: Nat Nanotechnol. 2021 Mar 25;16(6):725–733. doi: 10.1038/s41565-021-00870-y

Figure 2: Computationally prioritized combinations of drugs and excipients form nanoparticles.

Figure 2:

Numbering corresponds to edges highlighted in Figure 1e. Nanoparticle formation was primarily evaluated using dynamic light scattering (Supplementary Table 5). This data was further validated using TEM images of micron-sized aggregates formed by the pure drug (a) and TEM images of the nanoparticles formed by co-aggregating the drugs and excipients (b). Photos show dispersion of the nanoparticles compared to unformulated drug during concentration escalation experiments (c). Dispersion stability was quantified by analysing time-concentration curves according to OECD guidelines (d). Short molecular dynamic simulations map non-covalent interaction potential between drugs and excipients (e). In the MD visualizations, drugs are visualized through black Van der Waals-spheres, while excipients are visualized through transparent and coloured Van der Waals-spheres. For a, b, and c representative images are shown from ten acquisitions generated through two independent experiments, all images reproduced the here depicted behaviour.