Computational Design and Engineering of Metal Oxide Nanozymes

Project: Research

Project Details


The average age of UK population is increasing and a rise in diseases related to accumulation of radical species in living cells, i.e. oxidative stress, is reported. To achieve a "Healthy Nation", there is therefore a need to develop cost-effective and high efficient nanotechnologies for prevention, diagnosis and therapy of diseases that are caused or can cause oxidative stress. Oxidative stress has been linked to degenerative diseases and cancer. Radicals are normally regulated by enzymes but when they accumulate, we need a technology that can control their concentration. Nanozymes can mimic enzyme activities and regulate the concentration of radicals in living cells. Thus, the importance of understanding and developing materials for nanozymes based technologies.
This computational project will use a combination of different modelling techniques to develop nanotechnologies based on metal oxide nanoparticles that are able to mimic enzyme activity towards the scavenging of radicals. As the enzyme-mimetic activities depends on the surface composition and reactivity of the metal oxide nanoparticles, it is important to gain insights at the nanoscale. Therefore, computational techniques based on both ab initio and classical methods will be used to gain information that is complementary to experimental findings.
This project is multidisciplinary as it brings together materials science and biomedicine through a research team of computational and experimental researchers. Advanced functional materials with enzyme-mimetic activity can regulate radicals in biological environments. These nanozymes, however not always present a simple enzyme-mimetic activity but rather they show a complex behaviour. This is due to their high reactivity at their surface.
We will focus our attention on nanoceria, a material that showed value as a protective agent for cellular aging, neurodegenerative disorders, cardiovascular pathologies, retinal degeneration, cancer treatment and tissue engineering. Nanoceria displays high surface reactivity and can mimic enzymes such as superoxide dismutase and catalase that regulate superoxide radicals and hydrogen peroxide, respectively. However, the exploitation of these two functions is altered by other surface activities such as the phosphatase activity and the adsorption of phosphates on nanoceria surfaces. Whereas experimental work is hindered by the complexity of the biological environments, computational work can attain information at the atom level and provide insights into the surface processes and reactivity. Therefore, this project will evaluate the surface composition and reactivity of nanoceria in the presence of biologically relevant oxyanions such as phosphates and identify the factors controlling nanoceria radical scavenging activity. We will then use these to generate guidelines to design and engineer nanoceria morphologies with enhanced enzyme-mimetic activities towards the scavenging of radicals. This will ultimately benefit the development of healthcare nanotechnologies based on the use of nanozymes.
Short titleBioNP
Effective start/end date1/01/1830/04/19