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JUST IN TIME, HOPE FOR A MORE POTENT ANTIBIOTIC
Published on September 16, 1997
Author: MIKE VOGEL - News Staff Reporter
© The Buffalo News Inc.
Computer programs developed at a Buffalo medical research institute and university may help doctors go one step beyond the "drug of last resort."
The programs have allowed scientists to pinpoint the molecular structure of an extremely complicated and powerful antibiotic, raising hopes that even better forms can be designed. Success comes just as the Centers for Disease Control and Prevention reports the first U.S. cases involving a strain of bacteria resistant to vancomycin, the only antibiotic effective against some life-threatening infections. "Our hope is that now that we have the structure, we will be able to design a new form of the drug that will circumvent the resistance problem and preserve the last-resort utility of this drug," said Patrick Loll, head of the University of Pennsylvania team that solved the molecular structure problem that had baffled scientists for 30 years. The team used a computer software program called SnB, or "shake and bake," developed at the University at Buffalo and the Hauptman-Woodward Medical Research Institute here. "There just aren't any other methods that could have solved this structure," said Russ Miller, a UB computer science professor and senior research scientist at Hauptman-Woodward. The Buffalo team's computer software took about a month to deliver a precise mapping of the 400 atoms in vancomycin, a drug isolated from soil microorganisms. That's far longer than the hours or days SnB usually spends on a complex molecule, but the Pennsylvania team wasn't complaining. Eight months of computer time with other methods already had failed to turn up an answer, and the SnB program does most of its work without any needed human intervention. "Now that we have the structure, we can much more easily determine how the drug does what it does," Loll said. "We will use that information to design new variants of the drug that can recognize the altered target produced by the resistant bacteria, and destroy it." Miller said the SnB program, based on an idea Nobel laureate institute president Herbert Hauptman gleaned from an 18th century mathematical principle formulated by mathematician Carl Friedrich Gaus to study asteroid orbits, has been "wildly successful." The Buffalo team developed the program on massively parallel computers, and has refined it. A second version, faster than the original and using a graphical interface, is about to be released. Miller will describe the process in a public lecture at 7 p.m. Sept. 22 in Room 201 of the Natural Sciences Complex, UB North Campus.<
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