Scientists create apps that can improve treatments for Covid-19 and cancer

A team of researchers from the University of Minnesota Twin Cities has developed a universally accessible app that can simulate complex molecular interactions that could allow scientists to develop better treatments for diseases like Covid-19 and cancer.

The article, published in Nature communicationsis based on a study by the same scientists published in 2019.

This time around, the technology has been expanded to simulate even more complex molecular interactions – making it easier for laymen to use – and, through its findings, seek to understand how the SARS-CoV-2 virus infects the human body.

The app, which is called MVsim, is available for free to other researchers on GitHub. The app predicts the strength, speed and selectivity of multivalent interactions, which involve molecules that have multiple binding areas and that can be used to develop drugs and treatments, in particular, for Covid-19 and cancer.

“Multivalent interactions are really important in natural biological systems and are now starting to be creatively explored to create new therapeutic drugs that take advantage of their unique binding properties,” said Casim Sarkar, lead author of the paper and professor in the Department. of Biomedical Engineering. the University of Minnesota.

“With multivalent drugs, in principle, it is possible to target cells very specifically in ways that are not possible with standard monovalent drugs, but there are many variables to consider in their design and much of the work on the field so far has been played. trial and error, “added Sarkar. “Now, using MVsim, we are able to make good predictions, which can be used to more rationally design these therapies,” he said.

Many anticancer drugs not only attach themselves to cancer cells, but also to cells they shouldn’t be targeting, which often creates unwanted side effects for the patient.

By optimizing the specificity of multivalent interactions using MVsim, researchers can design drugs that more specifically target the cells of a tumor while minimizing binding to other cells in the body.

As for SARS-CoV-2, scientists know the virus is evolving to better infect our cells and evade our immune systems, but the molecular mechanisms behind how the virus does so are relatively unknown.

Through the app, the researchers were able to further explore this process, discovering the rates at which individual binding domains within the virus’s multivalent protein change between a cellular infection state and an immune evasion state.

“Essentially, we have a computer microscope that allows us to look under the ‘hood’ and see what multivalent proteins like the SARS-CoV-2 spike are doing at the molecular level,” Sarkar explained. “This level of molecular detail is difficult to capture with physical experiments. One of the real powers of MVsim is that not only can we learn more about how these systems work, but we can also use it to design new multivalent interactions for diseases such as cancer and Covid-19 ”.

Researchers have already identified possible ways to limit the infectious power of current and future variants of SARS-CoV-2, which they plan to test soon.

with information from Phys.org

Featured Image: Corona Borealis Studio / Shutterstock

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