Diffusivity and Loading Capacity of Doxorubicin in a Tubular DNA Origami Nanocarrier

DNA origami, a technique that causes single-stranded DNA to self-assemble into specific three-dimensional shapes using shorter “staple” strands, has shown great promise for designing effective nanocarriers for drug delivery of chemotherapy to tumors. Biocompatible and selectively functionalizable, DNA origami structures take advantage of the specificity of Watson-Crick base-pairing and can be programmed to perform logic functions to deliver drugs at desired locations. We have used DNA origami to design a tubular nanocarrier that can be loaded with drug molecules. Using course-grained models, we performed classical Monte Carlo and molecular dynamics simulations to estimate the loading capacity and diffusivity of the known chemotherapy drug doxorubicin. Our investigation demonstrates the potential of DNA origami structures for use as effective drug delivery vehicles for delivery of chemotherapy to tumors and provides a computational method for estimating drug loading and release properties of unique DNA origami structures. In the future, this method could be used to test various shapes and sizes of DNA origami nanocarriers to determine the most effective design for an application.