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Molecular 'movies' may accelerate anti-cancer drug discovery
Date:8/17/2012

bly open and close to adjust the size of its binding partners," says Riccardo Baron, Ph.D., assistant professor of medicinal chemistry at the University of Utah and lead author on the study. "The goal of this study was to learn more about the conformational changes that occur when LSD1/CoREST binds to H3."

Baron and Nadeem A. Vellore, Ph.D., postdoctoral researcher in the Baron lab, performed molecular dynamics computer simulation on existing x-ray crystal structures of LSD1/CoREST, effectively transforming a static photo of the protein complex into a molecular movie. They discovered that, in an unbound state, the arms of the LSD1/CoREST clamp exhibit remarkable rotation, shifting back and forth among open or closed configurations. They also found that binding to H3 reduces the overall flexibility of the clamp and triggers a major loss of rotation. These dynamic changes in shape help to explain the ability of LSD1/CoREST to bind to such a wide variety of partners and may also be relevant to how LSD1/CoREST performs chromatin remodeling.

Epigenetics is an active topic in cancer research because an epigenetic mechanism known as DNA or histone methylation is commonly disrupted in cancer cells. In cancer, methylation turns off critical genes, and previous research has suggested that the use of drugs to inhibit the alteration mechanism may lead to re-expression of the affected genes. Unlike traditional chemotherapy drugs, epigenetic drugs would not affect the DNA of healthy cells. This makes epigenetic drug discovery extremely promising for reducing the side effects of chemotherapy.

"Epigenetic drug discovery hinges upon identifying the right protein targets and drug molecules, which is challenging because both are highly dynamic," says Vellore. "It would be extremely difficult to hit a dynamic target using only a static photo. Increasing our understanding of the molecular dynamics of LSD1 has allowed us to screen large compound libraries effec
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Contact: Phil Sahm
phil.sahm@hsc.utah.edu
801-581-2517
University of Utah Health Sciences
Source:Eurekalert

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