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Researchers have developed a computer model for human MEK1, a protein that can serve as a therapeutic target for various types of cancer in humans.
The initiation and progression of cancer cells occur when the molecular signals involved in cell proliferation deteriorate. MEK1 plays a vital role in signaling in healthy cells and cancer cells. Although we know a lot about the key role of MEK1 in such signaling events, scientists are still unaware of the structural features of MEK1 that led to its activation during these events.
As reported in Journal of Chemical Information and Modeling, a group of Cal Poly researchers San Luis Obispo led by Ashley McDonald and his collaborator Javin Oza have developed computer models for the structure of the human MEK1 enzyme.
"As we do not know the structure of MEK1, we have identified other proteins with similar characteristics and mechanisms of action," McDonald said. "By using these structures as models, we could build models of MEK1, then validate these models against the key characteristics identified by our biochemist collaborators."
The biochemical characterization of proteins such as MEK1 remains particularly difficult, as they undergo modifications called phosphorylation, which can significantly alter the structure and function of the protein. In the case of MEK1, phosphorylation activates the enzyme and propagates the signal of cell proliferation.
"Our gap in understanding the biochemistry of phosphorylated enzymes such as MEK1 is partly due to the technical difficulties encountered in obtaining useful amounts of pure and active enzyme," Oza said. "Computer modeling has allowed us to fill this gap and has helped to better understand what MEK1 might look like inside a cancer cell."
This information on the structure of MEK1 opens the door to the development of new clbades of inhibitors that might have potential as anticancer drugs.
"This research shows that it is very promising to combine computer science and experimental science to provide unique information on hard-to-study problems," McDonald said.
With the active MEK1 models now available, scientists can follow experimental methods to discover how the structure of the protein regulates its function. The combination of computer modeling and biochemical characterization of MEK1 and enzymes of this type is likely to provide new information on drug development for tumor-specific therapeutics.
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