Ca-, Li-, and Cu-Salicylatoborates for Potential Applications in Neutron Capture Therapy: A Computational Method for the Preliminary Discrimination of the More Promising Compounds

Boron Neutron Capture Therapy is a re-emerging therapy for the treatment of cancer, and the development of new neutron-reactive nuclei carriers with enhanced efficiency is of great importance. In this work we propose three new boron-based solid compounds, of formulas [Ca(H2O)6](C14H8O6B)2 (CaSB), [Cu(C14H8O6B)] (CuSB), and [Li(C14H8O6B)(H2O)] (LiSB), usable as nanoparticles for the carriage of the 10B isotope. The copper atom in CuSB was introduced because it is known that its presence magnifies the effect of the radiation on cells. Furthermore, the lithium atom in LiSB also allows us to include the 6Li isotope, which can take part in the nuclear reactions, enhancing the efficiency of the anti-cancer treatment. The compounds were characterized with single-crystal X-ray diffraction to compare the densities of the reactive isotopes in the materials, a key parameter related to the efficiency of the materials. In this work, we used a computational method to calculate the dose absorbed by a tumor mass treated with nanoparticles of the compounds in order to select the most efficient one for the therapy. The results reported in this work are encouraging.