Synthetic moleculues could add spice to fight agai...(structure-based computer-aided design a ...)
structure-based, computer-aided design, a relatively new technology in the drug discovery field. Before ever working with an actual compound, the scientists can make manipulations to computer-designed molecules and observe simulated interactions between molecules and proteins to predict which structural changes will make the most sense to pursue.
"Most of the interaction between our compound and the overactive protein comes from what are called hot spots on the protein's surface," said Chenglong Li, assistant professor of medicinal chemistry and pharmacognosy at Ohio State and an expert in computational chemistry. "For each spot, we can design small chemical fragments and link them together to make a molecule. This is what computer-aided design and modeling can do."
Some of the most effective compounds have been tested for their effectiveness against human cancer cell lines as well as whether they might be toxic to healthy cells. So far, the molecule favored by the researchers has a nearly 100-fold difference in toxicity to cancer cells vs. healthy cells, meaning it takes 100 times more of the compound to kill a healthy cell than it does to kill a cancer cell.
"Very small changes that may seem insignificant can have dramatic effects on these toxicity properties," Fuchs said. "But most of the compounds we've made have been more potent than curcumin against the cancer cells."
The computer-based predictions have suggested that the most effective compound developed to date can interact with proteins believed to be active in about 50 percent of all breast and prostate cancers.
"To be able to develop a drug that in the future could have potential to treat 50 percent of these cancers would be a major contribution," said Jiayuh Lin, an investigator in Ohio State's Comprehensive Cancer Center and an associate professor of pediatrics. Lin tests the experimental compounds in different types of breast and prostate cancer cell lines.
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| Contact: James Fuchs Fuchs.42@osu.edu 614-247-7377 Ohio State University Source:Eurekalert |
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