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Computer-Designed Drugs Created with Algorithms to help create new and new variant antibiotics

Posted Feb 23 2009 10:40pm

Vancomycin is one of the first drugs they are working with to create a “what if” result in order to study the effects on mutated genes.  Vancomycin was chosen as it is one of the last resort antibiotics with for treating staph infections, and we all are aware of how that bacteria seems to be in many variations and getting stronger and more difficult to treat. 

It all revolves around software and formulas (algorithms).   For a simple comparison, complicated algorithms were run on Wall Street as well to yield solutions within a certain point of what was determined at the time to be an optimal money solution for gain.  image

We all know the search and worry about strains of staph becoming immune to current day antibiotics is a fear we all have, thus the investigation in this areas can’t come too soon, and if we can alter the behavior of a protein and the way a drug interacts, the creation of drugs with software hopefully will be able to offer new biotech antibiotics to fight staph and other bacterial infections.  BD 

Researchers from Duke University have designed software that can simulate modifications to an enzyme used to make a common antibiotic. Mutating genes that produce the enzyme will make for slightly different variants of the drug. The researchers say this technique could eventually be used to design new variants of existing antibiotics to which bacteria have built up resistance. The results were detailed this week in the Proceedings of the National Academy of Sciences.

The study is a good first step in “either developing cheaper methods of making antibiotics or developing slightly different antibiotics,” says George Makhatadze, professor of biology, chemistry, and chemical biology at Rensselaer Polytechnic Institute, in Troy, N.Y., who is not affiliated with the study.

The software relies on what’s called an epsilon approximation algorithm, a type of function that yields solutions guaranteed to be within a certain percentage of the optimal solution.That percentage can be controlled by the user to produce more or less precise results. The Duke team redesigned enzymes so that they were guaranteed to be within 97 percent of an ideal model.

The next step, says Donald, is improving the algorithm and working with enzymes that make different types of antibiotics. He says they have started working with the enzymes that make vancomycin. Vancomycin is the antibiotic of last resort for the bacteria that causes staph infections. The bacteria has developed resistance to several other antibiotics and has been of particular concern in hospitals.

IEEE Spectrum: Computer-Designed Drugs Could Thwart Antibiotic-Resistant Bacteria

Related Reading:

Bacteria Biofilms –Catheter Related Bloodstream Infections and Medical Devices

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