Understanding the structure, electronic properties, solubility in water, and protein interactions of three novel nano-devices against ovarian cancer: a computational study

All kinds of different treatments for cancer have been proposed in the last years, being these mostly non-selective to neoplastic cells, but with the development of nanoscience, new approaches have developed, proposing nano-vectors as drug carriers and thus avoiding or diminishing the collateral and secondary effects of anticancer drugs. However, the structure, electronic properties, and protein interactions of these kinds of nanosystems have not been deeply studied. For this reason, we are proposing the design of three novel nano-devices against ovarian cancer, using a finite single-wall carbon nanotube functionalized with three commercial anticancer drugs (altretamine, melphalan, and cyclophosphamide) and glucosamine as solubilizing molecule, with a size range of 29.8 to 34.5 A, which were characterized by a state-of-the-art methodology within density functional theory, obtaining their optimized structures, which were verified to be minima in the potential energy surfaces. We have calculated the changes in their electronic parameters, as compared with the respective free drugs; we also studied the interaction of these nano-vectors with KLK5, a protein overexpressed in ovarian cancer, which we suggest may contribute to the drug delivery process.