A worldwide outbreak of avian or ‘bird flu’ is still not excluded and health officials recognize that new drugs are needed since new strains of the virus appear everyday. Now, U.S. scientists are using supercomputers to find new drugs to fight the virus and to stay ahead of these mutations. And it is encouraging to learn that a team of UC San Diego scientists has isolated more than two dozen promising and novel compounds from which new ‘designer drugs’ might be developed to combat this disease. The 27 new identified compounds appeared to be equal or stronger inhibitors than currently available anti-flu drugs like Tamiflu. But read more… You can see above several pictures showing how the researchers worked. “Using protein structures generated by supercomputers, these renderings of the neuraminidase enzyme may help scientists identify potential new drug candidates to fight Avian flu, as strains of the disease become ever more resistant. Potential candidate drugs are shown docked into the neuraminidase active site in panels A-D. Panel A shows the crystal structure protein; panels B-D show proteins generated with molecular dynamics simulations. The images were generated with the Adaptive Poisson Boltzmann Solver (APBS) and Python Molecular Viewer (PMV).” (Credit: Rommie… Read full this story
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