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Technology that simulates complex molecular interactions may lead to better treatments for cancer and COVID-19

study the researchers published in 2019. Now, they’ve expanded the technology to simulate a lot more complex molecular interactions, made the application form possible for non-experts to utilize, and applied their findings to reveal the way the SARS-CoV-2 virus infects your body.

The analysis is published in Nature Communications, and the app, called MVsim, is freely open to other researchers on GitHub.

The simulator predicts the strength, speed, and selectivity of multivalent interactions, which involve molecules which have multiple binding sites and may be used to build up medicines for diseases, particularly cancer and COVID-19.

“Multivalent interactions are actually important in natural biological systems, plus they are now getting to be creatively exploited for creating new therapeutic drugs that leverage their particular binding properties,” said Casim Sarkar, senior writer of the paper and a professor in the University of Minnesota Department of Biomedical Engineering.

“With multivalent drugs, it is possible to, in principle, very specifically in ways that isn’t possible with standard, monovalent drugs, but there are various variables to take into account within their design and far of the task in the field up to now has been done through experimental learning from your errors,” Sarkar added. “Now, using MVsim, we’re in a position to make good predictions which you can use to more rationally design such therapeutics.”

Many cancer drugs not merely bind to but additionally to cells they aren’t designed to target, which frequently creates negative effects for the individual. By optimizing the specificity of multivalent interactions using MVsim, researchers can design drugs that more specifically target the cells in a tumor while minimizing binding to other cells in your body.

Another example may be the SARS-CoV-2 virus. Scientists understand that the herpes virus is evolving to raised infect our cells and evade our immune systems, however the behind the way the virus does that is relatively unknown. Utilizing their MVsim technology, the University of Minnesota researchers could actually explore this technique more comprehensive, uncovering the rates of which individual binding domains within the virus’s multivalent spike protein switch between a cell-infecting state and an immune-evading state.

“We essentially have a computational microscope which allows us to check beneath the hood and see what multivalent proteins like the SARS-CoV-2 spike protein are doing at a ,” Sarkar explained. “This degree of molecular detail is hard to fully capture with a physical experiment. Among the real powers of MVsim is that people will not only find out more about how these systems work but we are able to also utilize this tool to create new multivalent interactions for diseases like cancer and COVID-19.”

The researchers have previously identified potential methods to limit the infectivity of current and future SARS-CoV-2 variants, that they intend to test soon.



More info: Bence Bruncsics et al, MVsim is really a toolset for quantifying and designing multivalent interactions, Nature Communications (2022). DOI: 10.1038/s41467-022-32496-6

MVsim app: GitHub

Citation: Technology that simulates complex molecular interactions may lead to better treatments for cancer and COVID-19 (2022, September 6) retrieved 7 September 2022 from https://phys.org/news/2022-09-technology-simulates-complex-molecular-interactions.html

This document is at the mercy of copyright. Aside from any fair dealing for the intended purpose of private study or research, no part could be reproduced minus the written permission. This content is provided for information purposes only.

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