Drugs to battle antibiotic resistance

Nov, 2016:

Scientists have used large-scale supercomputer simulations to discover a new class of drugs that may combat antibiotic resistance in disease-causing bacteria.

Laboratory experiments were combined with supercomputing modelling to identify molecules that boost the effect of antibiotics on bacteria.

Researchers, including those from University of Oklahoma (OU) in the US, identified four new chemicals that seek out and disrupt bacterial proteins called "efflux pumps", a major cause of antibiotic resistance in bacteria. "The supercomputing power of Oak Ridge National Laboratory's Titan supercomputer allowed us to perform large-scale simulations of the drug targets and to screen many potential compounds quickly," said Helen Zgurskaya, a professor at OU. “The information we received was combined with our experiments to select molecules that were found to work well, and this should drastically reduce the time needed to move from the experimental phase to clinical trials," she said. TOI