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Computers help chemists fight emerging infections
Date:8/19/2007

infected individuals, the researcher says.

The new approach is still in development for possible future use during an actual outbreak, Cherkasov notes. However, many non-antibiotic drugs have been shown to have antibiotic-like properties using this technique, he says. For example, computer studies have suggested that lovastatin, a drug marketed to lower cholesterol, and gentisic acid, an anti-inflammatory drug related to aspirin, both show promise as strong antibiotics. But more studies are needed before these compounds can be recommended for use as antibiotics in a clinical setting, he adds.

It is not totally unexpected as there are thousands of existing drugs that are already enriched with target-binding structural features, Cherkasov says. Many of them were not designed as antibiotics but have the potential to act as such.

The chemical structures of compounds we identify usually look nothing like known antibiotics. But if a compound behaves like antibiotic in a computational model, it may act as one in a real life, says Cherkasov, who has programmed his computer system to identify antibiotic likeness, or those chemical structures which have the most potential for antibiotic activity.

There is a growing need to expand and complement the range of available antimicrobial compounds, as many big pharmaceutical companies have withdrawn from the field of anti-infective agents, according to Cherkasov. Only two novel antibiotics have entered the market in the last 20 years, he says.

The researchers plan to soon begin testing some of the newly identified antibiotic candidates against methicillin-resistant Staphylococcus aureus (MRSA). Also known as superbugs, these bacteria are an increasingly worrisome cause of serious hospital-based infections and infections acquired in community settings.

Although Cherkasovs research team specializes in battling bacterial infections, similar techniques can be applied to emer
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Contact: Michael Bernstein
m_bernstein@acs.org
202-872-4400
American Chemical Society
Source:Eurekalert

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