Modeling and Computer Simulation of Nanocomplexation for Cancer Therapy

Smart systems and data-driven services have the potential to answer medical needs in nanomedicine to get faster to the clinic and manufacturing stage. As an example from galenics, we explored the molecular packing within nanoparticles composed of fullerene C60 (C60) and the anthracycline antibiotic doxorubicin (Dox); the nanoparticle was previously proven to be a promising candidate for photodynamic and chemotherapeutic treatment of cancer. The Dox-C60 hybrid was evaluated to be around 135 nm and forms an aqueous monodisperse colloid solution. We consider a non-standard packing problem for the geometric design of the Dox-C60 nanocomplex. Each placement object was a disconnected set with a core sphere and two identical spherical components that were allowed moving only along the core sphere orbit at the given distance. Allowable distances between each pair of components, as well as between objects, were given. All disconnected objects could be freely moving within the given volume (cuboid). The packing problem was aimed to maximize the number of disconnected objects that could be fully arranged inside the given volume, considering distance constraints. The problem was formulated as MIP (mixed integer problem). A solution strategy was proposed that combines multistart strategy, nonlinear optimization, and decomposition algorithm. Computational results for 2D and 3D objects were provided. Our findings may contribute to solve molecular packaging problems which play a role in synthesis, upscaling, production as well as formulation, and medication of the complexed drug.