University of Chicago scientists have published computational results that may give drug designers the insight they need to develop the next generation of effective influenza treatment.
“The proton flow is essential for influenza viral replication,” said Voth, who also is director of the Center for Multiscale Theory and Simulation. “This work helps expand the methods for molecular simulation available to researchers and may eventually lead to new and better drugs to treat influenza infections.”
The UChicago team conducted extensive multiscale simulations of proton permeation, a critical step in viral replication, through the M2 channel from influenza A. The simulations enabled them to visualize this process at three interconnected scales, from the electronic, to the molecular to the mesoscopic.
More work lies ahead for Voth and his team, including trying to make the simulation process run more quickly, explaining the effects of drug resistant mutations, and targeting other forms of influenza.
According the Liang, the stage has been set and the work is underway to reveal the proton permeation mechanism in influenza B, another form of the flu that has a different M2 channel and is entirely resistant to drugs like Amantidine.
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