Computers help chemists fight emerging infections

Computer analysis of existing drugs may be key to fighting new infectious agents and antibiotic-resistant pathogens like deadly tuberculosis strains and staph ‘superbugs,’ according to researchers in Canada. The use of such “emergency discovery” technology could save time, money and lives during a sudden outbreak or a bioterrorism attack, the scientists said.

Drug “repurposing” or “reprofiling” is not new: Pharmaceutical companies have been seeking new uses of old drugs to extend patent protections and whenever new, off-label uses of the drugs are found. But reprofiling to deliberately develop emergency drugs is a new concept, made possible by advances in chemoinformatics, a new field that merges chemistry with computer science, according to Artem Cherkasov and colleagues.

“In the case of new infectious threats, there might be no time to develop a completely new drug ‘from the ground up,’ as the corresponding toxicological studies and regulatory investigations will take years to complete properly,” Cherkasov said. “Finding an already existing, well-studied therapeutic agent that will kill an emerging bug might provide a rapid, ‘first line of defense’ response option.” -American Chemical Society

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