Nanoscale metal–organic frameworks (nMOFs) have recently been shown to provide better radiosensitization than solid nanoparticles (NPs) when excited with X-rays. Here, a Monte Carlo simulation of different radiosensitization effects by NPs and nMOFs using a lattice model consisting of 3D arrays of nanoscale secondary building units (SBUs) is reported. The simulation results reveal that lattices outperform solid NPs regardless of radiation sources or particle sizes via enhanced scatterings of photons and electrons within the lattices. Optimum dose enhancement can be achieved by changing high-Z element in SBUs or tuning SBU size and inter-SBU distance. Guided by Monte Carlo simulation, a thorium-based nMOF consisting of Th6-oxo SBUs and 5,15-di(p-benzoato)porphyrin (DBP) ligands, Th-DBP, was designed and enabled efficient radiotherapy-radiodynamic therapy. Upon X-ray or γ-ray radiation, Th-DBP enhanced energy deposition, generated more reactive oxygen species, and induced significantly higher cytotoxicity to cancer cells over the previously reported Hf-DBP nMOF. With low-dose X-ray irradiation, Th-DBP suppressed tumor growth by 88% in a colon cancer and 97% in a pancreatic cancer mouse model.

Monte Carlo simulations reveal new design principles for efficient nanoradiosensitizers based on nanoscale metal-organic frameworks

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